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Ba2MgV2(Si2O7)2

P1

triclinic

Ba2MgV2(Si2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(7), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(8), and two equivalent O(10) atoms. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(14), one O(2), one O(4), and one O(7) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Si(2)O4 tetrahedra and corners with two equivalent Si(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(11), one O(13), one O(3), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(3)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(11), one O(5), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent V(1)O5 trigonal bipyramids. In the third Si site, Si(3) is bonded to one O(13), one O(3), one O(6), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. In the fourth Si site, Si(4) is bonded to one O(10), one O(14), one O(4), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent V(1)O5 trigonal bipyramids. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Si(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Si(3) and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Ba(1), one Mg(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Ba(2), one Mg(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one Si(1), and one Si(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to two equivalent Ba(2), one Si(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom.

Ba2MgV2(Si2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(7), and two equivalent O(9) atoms. The Ba(1)-O(1) bond length is 2.84 Å. The Ba(1)-O(11) bond length is 2.84 Å. The Ba(1)-O(12) bond length is 3.03 Å. The Ba(1)-O(13) bond length is 2.77 Å. The Ba(1)-O(14) bond length is 2.93 Å. The Ba(1)-O(2) bond length is 3.36 Å. The Ba(1)-O(3) bond length is 2.74 Å. The Ba(1)-O(4) bond length is 2.97 Å. The Ba(1)-O(7) bond length is 3.01 Å. There is one shorter (2.98 Å) and one longer (3.03 Å) Ba(1)-O(9) bond length. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(8), and two equivalent O(10) atoms. The Ba(2)-O(1) bond length is 3.39 Å. The Ba(2)-O(11) bond length is 3.01 Å. The Ba(2)-O(12) bond length is 2.84 Å. The Ba(2)-O(13) bond length is 2.91 Å. The Ba(2)-O(14) bond length is 2.76 Å. The Ba(2)-O(2) bond length is 2.84 Å. The Ba(2)-O(3) bond length is 3.01 Å. The Ba(2)-O(4) bond length is 2.75 Å. The Ba(2)-O(8) bond length is 3.00 Å. There is one shorter (2.97 Å) and one longer (3.04 Å) Ba(2)-O(10) bond length. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. The Mg(1)-O(1) bond length is 2.15 Å. The Mg(1)-O(2) bond length is 2.15 Å. The Mg(1)-O(5) bond length is 2.21 Å. The Mg(1)-O(7) bond length is 1.92 Å. The Mg(1)-O(8) bond length is 1.92 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(14), one O(2), one O(4), and one O(7) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Si(2)O4 tetrahedra and corners with two equivalent Si(4)O4 tetrahedra. The V(1)-O(12) bond length is 2.13 Å. The V(1)-O(14) bond length is 2.02 Å. The V(1)-O(2) bond length is 2.22 Å. The V(1)-O(4) bond length is 2.06 Å. The V(1)-O(7) bond length is 1.82 Å. In the second V site, V(2) is bonded to one O(1), one O(11), one O(13), one O(3), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(3)O4 tetrahedra. The V(2)-O(1) bond length is 2.22 Å. The V(2)-O(11) bond length is 2.13 Å. The V(2)-O(13) bond length is 2.03 Å. The V(2)-O(3) bond length is 2.05 Å. The V(2)-O(8) bond length is 1.82 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(11), one O(5), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(11) bond length is 1.62 Å. The Si(1)-O(5) bond length is 1.64 Å. The Si(1)-O(9) bond length is 1.67 Å. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent V(1)O5 trigonal bipyramids. The Si(2)-O(10) bond length is 1.67 Å. The Si(2)-O(12) bond length is 1.62 Å. The Si(2)-O(2) bond length is 1.63 Å. The Si(2)-O(5) bond length is 1.64 Å. In the third Si site, Si(3) is bonded to one O(13), one O(3), one O(6), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. The Si(3)-O(13) bond length is 1.63 Å. The Si(3)-O(3) bond length is 1.64 Å. The Si(3)-O(6) bond length is 1.62 Å. The Si(3)-O(9) bond length is 1.69 Å. In the fourth Si site, Si(4) is bonded to one O(10), one O(14), one O(4), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent V(1)O5 trigonal bipyramids. The Si(4)-O(10) bond length is 1.69 Å. The Si(4)-O(14) bond length is 1.63 Å. The Si(4)-O(4) bond length is 1.64 Å. The Si(4)-O(6) bond length is 1.62 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Si(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Si(3) and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Ba(1), one Mg(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Ba(2), one Mg(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one Si(1), and one Si(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to two equivalent Ba(2), one Si(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom.

[CIF] data_Ba2MgV2(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.596 _cell_length_b 7.350 _cell_length_c 8.196 _cell_angle_alpha 88.300 _cell_angle_beta 110.164 _cell_angle_gamma 90.030 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MgV2(Si2O7)2 _chemical_formula_sum 'Ba2 Mg1 V2 Si4 O14' _cell_volume 316.258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.816 0.751 0.604 1.0 Ba Ba1 1 0.223 0.233 0.410 1.0 Mg Mg2 1 0.147 0.493 0.008 1.0 V V3 1 0.118 0.763 0.229 1.0 V V4 1 0.893 0.222 0.786 1.0 Si Si5 1 0.428 0.519 0.794 1.0 Si Si6 1 0.644 0.465 0.220 1.0 Si Si7 1 0.409 0.964 0.799 1.0 Si Si8 1 0.621 0.020 0.216 1.0 O O9 1 0.137 0.445 0.748 1.0 O O10 1 0.401 0.539 0.267 1.0 O O11 1 0.121 0.048 0.711 1.0 O O12 1 0.423 0.936 0.305 1.0 O O13 1 0.542 0.493 0.007 1.0 O O14 1 0.518 0.991 0.008 1.0 O O15 1 0.006 0.733 0.995 1.0 O O16 1 0.019 0.253 0.020 1.0 O O17 1 0.392 0.743 0.746 1.0 O O18 1 0.658 0.242 0.268 1.0 O O19 1 0.608 0.430 0.700 1.0 O O20 1 0.919 0.555 0.315 1.0 O O21 1 0.599 0.047 0.705 1.0 O O22 1 0.907 0.938 0.310 1.0 [/CIF]

Na3NO2

Ima2

orthorhombic

Na3NO2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Ima2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(1), one O(2), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. N(1) is bonded in a distorted single-bond geometry to two equivalent Na(1), two equivalent Na(2), and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one N(1) atom.

Na3NO2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Ima2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(1), one O(2), and two equivalent O(1) atoms. The Na(1)-N(1) bond length is 2.80 Å. The Na(1)-O(2) bond length is 2.68 Å. There is one shorter (2.26 Å) and one longer (2.29 Å) Na(1)-O(1) bond length. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. There is one shorter (2.79 Å) and one longer (2.83 Å) Na(2)-N(1) bond length. Both Na(2)-O(1) bond lengths are 2.25 Å. Both Na(2)-O(2) bond lengths are 2.61 Å. N(1) is bonded in a distorted single-bond geometry to two equivalent Na(1), two equivalent Na(2), and one O(2) atom. The N(1)-O(2) bond length is 1.28 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one N(1) atom.

[CIF] data_Na3NO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.401 _cell_length_b 6.401 _cell_length_c 6.401 _cell_angle_alpha 121.093 _cell_angle_beta 118.088 _cell_angle_gamma 90.730 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3NO2 _chemical_formula_sum 'Na6 N2 O4' _cell_volume 186.460 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.745 0.297 0.050 1.0 Na Na1 1 0.753 0.280 0.533 1.0 Na Na2 1 0.254 0.805 0.050 1.0 Na Na3 1 0.247 0.780 0.526 1.0 Na Na4 1 0.746 0.797 0.551 1.0 Na Na5 1 0.255 0.305 0.551 1.0 N N6 1 0.671 0.845 0.016 1.0 N N7 1 0.329 0.345 0.174 1.0 O O8 1 0.500 0.054 0.554 1.0 O O9 1 0.000 0.554 0.554 1.0 O O10 1 0.137 0.382 0.019 1.0 O O11 1 0.863 0.882 0.245 1.0 [/CIF]

Nd5(PtIn2)2

Pbam

orthorhombic

Nd5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 2-coordinate geometry to two equivalent Pt(1), two equivalent In(1), and four equivalent In(2) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to four equivalent Pt(1), two equivalent In(2), and four equivalent In(1) atoms. In the third Nd site, Nd(3) is bonded in a distorted body-centered cubic geometry to four equivalent In(1) and four equivalent In(2) atoms. Pt(1) is bonded in a 8-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), one In(2), and two equivalent In(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 11-coordinate geometry to two equivalent Nd(1), two equivalent Nd(3), four equivalent Nd(2), two equivalent Pt(1), and one In(2) atom. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), four equivalent Nd(1), one Pt(1), and one In(1) atom.

Nd5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 2-coordinate geometry to two equivalent Pt(1), two equivalent In(1), and four equivalent In(2) atoms. Both Nd(1)-Pt(1) bond lengths are 2.93 Å. Both Nd(1)-In(1) bond lengths are 3.43 Å. There are two shorter (3.32 Å) and two longer (3.54 Å) Nd(1)-In(2) bond lengths. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to four equivalent Pt(1), two equivalent In(2), and four equivalent In(1) atoms. There are two shorter (3.01 Å) and two longer (3.05 Å) Nd(2)-Pt(1) bond lengths. Both Nd(2)-In(2) bond lengths are 3.42 Å. There are two shorter (3.43 Å) and two longer (3.47 Å) Nd(2)-In(1) bond lengths. In the third Nd site, Nd(3) is bonded in a distorted body-centered cubic geometry to four equivalent In(1) and four equivalent In(2) atoms. All Nd(3)-In(1) bond lengths are 3.41 Å. All Nd(3)-In(2) bond lengths are 3.32 Å. Pt(1) is bonded in a 8-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), one In(2), and two equivalent In(1) atoms. The Pt(1)-In(2) bond length is 3.02 Å. There is one shorter (2.97 Å) and one longer (3.51 Å) Pt(1)-In(1) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 11-coordinate geometry to two equivalent Nd(1), two equivalent Nd(3), four equivalent Nd(2), two equivalent Pt(1), and one In(2) atom. The In(1)-In(2) bond length is 3.31 Å. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), four equivalent Nd(1), one Pt(1), and one In(1) atom.

[CIF] data_Nd5(In2Pt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.785 _cell_length_b 8.264 _cell_length_c 18.633 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd5(In2Pt)2 _chemical_formula_sum 'Nd10 In8 Pt4' _cell_volume 582.791 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.000 0.117 0.416 1.0 Nd Nd1 1 0.000 0.883 0.584 1.0 Nd Nd2 1 0.000 0.383 0.916 1.0 Nd Nd3 1 0.000 0.617 0.084 1.0 Nd Nd4 1 0.000 0.242 0.222 1.0 Nd Nd5 1 0.000 0.758 0.778 1.0 Nd Nd6 1 0.000 0.258 0.722 1.0 Nd Nd7 1 0.000 0.742 0.278 1.0 Nd Nd8 1 0.000 0.000 0.000 1.0 Nd Nd9 1 0.000 0.500 0.500 1.0 In In10 1 0.500 0.431 0.351 1.0 In In11 1 0.500 0.569 0.649 1.0 In In12 1 0.500 0.069 0.851 1.0 In In13 1 0.500 0.931 0.149 1.0 In In14 1 0.500 0.289 0.071 1.0 In In15 1 0.500 0.711 0.929 1.0 In In16 1 0.500 0.211 0.571 1.0 In In17 1 0.500 0.789 0.429 1.0 Pt Pt18 1 0.500 0.019 0.304 1.0 Pt Pt19 1 0.500 0.981 0.696 1.0 Pt Pt20 1 0.500 0.481 0.804 1.0 Pt Pt21 1 0.500 0.519 0.196 1.0 [/CIF]

Ni3Pt

Pm-3m

cubic

Ni3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Pt(1) is bonded to twelve equivalent Ni(1) atoms to form PtNi12 cuboctahedra that share corners with twelve equivalent Pt(1)Ni12 cuboctahedra, edges with twenty-four equivalent Ni(1)Ni8Pt4 cuboctahedra, faces with six equivalent Pt(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Pt4 cuboctahedra. Ni(1) is bonded to four equivalent Pt(1) and eight equivalent Ni(1) atoms to form NiNi8Pt4 cuboctahedra that share corners with twelve equivalent Ni(1)Ni8Pt4 cuboctahedra, edges with eight equivalent Pt(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Ni8Pt4 cuboctahedra, faces with four equivalent Pt(1)Ni12 cuboctahedra, and faces with fourteen equivalent Ni(1)Ni8Pt4 cuboctahedra.

Ni3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Pt(1) is bonded to twelve equivalent Ni(1) atoms to form PtNi12 cuboctahedra that share corners with twelve equivalent Pt(1)Ni12 cuboctahedra, edges with twenty-four equivalent Ni(1)Ni8Pt4 cuboctahedra, faces with six equivalent Pt(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Pt4 cuboctahedra. All Pt(1)-Ni(1) bond lengths are 2.56 Å. Ni(1) is bonded to four equivalent Pt(1) and eight equivalent Ni(1) atoms to form NiNi8Pt4 cuboctahedra that share corners with twelve equivalent Ni(1)Ni8Pt4 cuboctahedra, edges with eight equivalent Pt(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Ni8Pt4 cuboctahedra, faces with four equivalent Pt(1)Ni12 cuboctahedra, and faces with fourteen equivalent Ni(1)Ni8Pt4 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.56 Å.

[CIF] data_Ni3Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.625 _cell_length_b 3.625 _cell_length_c 3.625 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Pt _chemical_formula_sum 'Ni3 Pt1' _cell_volume 47.618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.500 0.000 0.500 1.0 Ni Ni1 1 0.000 0.500 0.500 1.0 Ni Ni2 1 0.500 0.500 0.000 1.0 Pt Pt3 1 0.000 0.000 0.000 1.0 [/CIF]

Cr3N4

Fd-3m

cubic

Cr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent N(1) atoms to form corner-sharing CrN4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second Cr site, Cr(2) is bonded to six equivalent N(1) atoms to form CrN6 octahedra that share corners with six equivalent Cr(1)N4 tetrahedra and edges with six equivalent Cr(2)N6 octahedra. N(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms.

Cr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent N(1) atoms to form corner-sharing CrN4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Cr(1)-N(1) bond lengths are 1.82 Å. In the second Cr site, Cr(2) is bonded to six equivalent N(1) atoms to form CrN6 octahedra that share corners with six equivalent Cr(1)N4 tetrahedra and edges with six equivalent Cr(2)N6 octahedra. All Cr(2)-N(1) bond lengths are 2.02 Å. N(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms.

[CIF] data_Cr3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.785 _cell_length_b 5.785 _cell_length_c 5.785 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3N4 _chemical_formula_sum 'Cr6 N8' _cell_volume 136.893 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.500 0.500 0.500 1.0 Cr Cr1 1 0.750 0.750 0.750 1.0 Cr Cr2 1 0.125 0.625 0.125 1.0 Cr Cr3 1 0.625 0.125 0.125 1.0 Cr Cr4 1 0.125 0.125 0.125 1.0 Cr Cr5 1 0.125 0.125 0.625 1.0 N N6 1 0.371 0.886 0.371 1.0 N N7 1 0.886 0.371 0.371 1.0 N N8 1 0.371 0.371 0.371 1.0 N N9 1 0.371 0.371 0.886 1.0 N N10 1 0.879 0.364 0.879 1.0 N N11 1 0.364 0.879 0.879 1.0 N N12 1 0.879 0.879 0.879 1.0 N N13 1 0.879 0.879 0.364 1.0 [/CIF]

Li2CoP2O7

P-1

triclinic

Li2CoP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(2), one O(4), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(7) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Co(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, an edgeedge with one Co(1)O5 square pyramid, and an edgeedge with one Li(2)O4 tetrahedra. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form CoO5 square pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O5 square pyramids, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded to two equivalent Li(2), one Co(1), and one P(2) atom to form distorted edge-sharing OLi2CoP trigonal pyramids.

Li2CoP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(2), one O(4), and two equivalent O(5) atoms. The Li(1)-O(2) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.12 Å. There is one shorter (1.99 Å) and one longer (2.05 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(7) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Co(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, an edgeedge with one Co(1)O5 square pyramid, and an edgeedge with one Li(2)O4 tetrahedra. The Li(2)-O(1) bond length is 1.92 Å. The Li(2)-O(3) bond length is 1.92 Å. There is one shorter (1.95 Å) and one longer (2.10 Å) Li(2)-O(7) bond length. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form CoO5 square pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 tetrahedra. The Co(1)-O(1) bond length is 2.08 Å. The Co(1)-O(2) bond length is 2.09 Å. The Co(1)-O(3) bond length is 2.08 Å. The Co(1)-O(4) bond length is 2.04 Å. The Co(1)-O(7) bond length is 2.15 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O5 square pyramids, a cornercorner with one Li(2)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. The P(2)-O(3) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.63 Å. The P(2)-O(7) bond length is 1.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded to two equivalent Li(2), one Co(1), and one P(2) atom to form distorted edge-sharing OLi2CoP trigonal pyramids.

[CIF] data_Li2CoP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.190 _cell_length_b 7.259 _cell_length_c 8.228 _cell_angle_alpha 65.896 _cell_angle_beta 85.587 _cell_angle_gamma 81.103 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CoP2O7 _chemical_formula_sum 'Li4 Co2 P4 O14' _cell_volume 279.503 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.183 0.728 0.273 1.0 Co Co1 1 0.817 0.272 0.727 1.0 Li Li2 1 0.705 0.820 0.559 1.0 Li Li3 1 0.295 0.180 0.441 1.0 Li Li4 1 0.294 0.134 0.006 1.0 Li Li5 1 0.706 0.866 0.994 1.0 O O6 1 0.171 0.336 0.779 1.0 O O7 1 0.829 0.664 0.221 1.0 O O8 1 0.899 0.304 0.465 1.0 O O9 1 0.101 0.696 0.535 1.0 O O10 1 0.946 0.964 0.799 1.0 O O11 1 0.054 0.036 0.201 1.0 O O12 1 0.438 0.465 0.344 1.0 O O13 1 0.562 0.535 0.656 1.0 O O14 1 0.586 0.044 0.328 1.0 O O15 1 0.414 0.956 0.672 1.0 O O16 1 0.215 0.628 0.853 1.0 O O17 1 0.785 0.372 0.147 1.0 O O18 1 0.336 0.842 0.005 1.0 O O19 1 0.664 0.158 0.995 1.0 P P20 1 0.734 0.454 0.305 1.0 P P21 1 0.266 0.546 0.695 1.0 P P22 1 0.769 0.139 0.174 1.0 P P23 1 0.231 0.861 0.826 1.0 [/CIF]

Ni4ZnO5

C2/m

monoclinic

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form NiO6 octahedra that share a cornercorner with one Zn(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NiO6 octahedra that share a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ni site, Ni(3) is bonded to one O(5), two equivalent O(1), and three equivalent O(4) atoms to form NiO6 octahedra that share a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with four equivalent Ni(3)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Zn(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form ZnO6 octahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), two equivalent Ni(2), two equivalent Ni(3), and one Zn(1) atom to form OZnNi5 octahedra that share a cornercorner with one O(3)Zn2Ni4 octahedra, a cornercorner with one O(5)ZnNi5 octahedra, corners with two equivalent O(2)Ni6 octahedra, corners with two equivalent O(4)Zn2Ni4 octahedra, edges with two equivalent O(3)Zn2Ni4 octahedra, edges with two equivalent O(1)ZnNi5 octahedra, edges with two equivalent O(5)ZnNi5 octahedra, edges with three equivalent O(2)Ni6 octahedra, and edges with three equivalent O(4)Zn2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Ni(4), two equivalent Ni(1), and three equivalent Ni(2) atoms to form ONi6 octahedra that share a cornercorner with one O(2)Ni6 octahedra, a cornercorner with one O(3)Zn2Ni4 octahedra, corners with two equivalent O(1)ZnNi5 octahedra, corners with two equivalent O(5)ZnNi5 octahedra, an edgeedge with one O(5)ZnNi5 octahedra, edges with three equivalent O(1)ZnNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent O(3)Zn2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Ni(1), one Ni(2), two equivalent Ni(4), and two equivalent Zn(1) atoms to form OZn2Ni4 octahedra that share a cornercorner with one O(2)Ni6 octahedra, a cornercorner with one O(1)ZnNi5 octahedra, corners with two equivalent O(3)Zn2Ni4 octahedra, corners with two equivalent O(4)Zn2Ni4 octahedra, an edgeedge with one O(4)Zn2Ni4 octahedra, edges with two equivalent O(1)ZnNi5 octahedra, edges with two equivalent O(5)ZnNi5 octahedra, edges with three equivalent O(3)Zn2Ni4 octahedra, and edges with four equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Ni(5), three equivalent Ni(3), and two equivalent Zn(1) atoms to form OZn2Ni4 octahedra that share a cornercorner with one O(4)Zn2Ni4 octahedra, a cornercorner with one O(5)ZnNi5 octahedra, corners with two equivalent O(3)Zn2Ni4 octahedra, corners with two equivalent O(1)ZnNi5 octahedra, an edgeedge with one O(3)Zn2Ni4 octahedra, edges with three equivalent O(1)ZnNi5 octahedra, edges with four equivalent O(4)Zn2Ni4 octahedra, and edges with four equivalent O(5)ZnNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Ni(3), two equivalent Ni(1), two equivalent Ni(5), and one Zn(1) atom to form OZnNi5 octahedra that share a cornercorner with one O(4)Zn2Ni4 octahedra, a cornercorner with one O(1)ZnNi5 octahedra, corners with two equivalent O(2)Ni6 octahedra, corners with two equivalent O(5)ZnNi5 octahedra, an edgeedge with one O(2)Ni6 octahedra, edges with two equivalent O(3)Zn2Ni4 octahedra, edges with two equivalent O(1)ZnNi5 octahedra, edges with three equivalent O(5)ZnNi5 octahedra, and edges with four equivalent O(4)Zn2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form NiO6 octahedra that share a cornercorner with one Zn(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ni(1)-O(1) bond length is 2.10 Å. The Ni(1)-O(3) bond length is 2.12 Å. Both Ni(1)-O(2) bond lengths are 2.12 Å. Both Ni(1)-O(5) bond lengths are 2.13 Å. In the second Ni site, Ni(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NiO6 octahedra that share a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ni(2)-O(3) bond length is 2.13 Å. Both Ni(2)-O(1) bond lengths are 2.12 Å. There is one shorter (2.11 Å) and two longer (2.12 Å) Ni(2)-O(2) bond lengths. In the third Ni site, Ni(3) is bonded to one O(5), two equivalent O(1), and three equivalent O(4) atoms to form NiO6 octahedra that share a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Ni(3)-O(5) bond length is 2.10 Å. Both Ni(3)-O(1) bond lengths are 2.12 Å. There are two shorter (2.11 Å) and one longer (2.13 Å) Ni(3)-O(4) bond length. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Ni(4)-O(2) bond lengths are 2.13 Å. All Ni(4)-O(3) bond lengths are 2.10 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with four equivalent Ni(3)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Ni(5)-O(4) bond lengths are 2.12 Å. All Ni(5)-O(5) bond lengths are 2.12 Å. Zn(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form ZnO6 octahedra that share a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Zn(1)-O(1) bond length is 2.15 Å. The Zn(1)-O(5) bond length is 2.14 Å. Both Zn(1)-O(3) bond lengths are 2.15 Å. Both Zn(1)-O(4) bond lengths are 2.15 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Ni(1), two equivalent Ni(2), two equivalent Ni(3), and one Zn(1) atom to form OZnNi5 octahedra that share a cornercorner with one O(3)Zn2Ni4 octahedra, a cornercorner with one O(5)ZnNi5 octahedra, corners with two equivalent O(2)Ni6 octahedra, corners with two equivalent O(4)Zn2Ni4 octahedra, edges with two equivalent O(3)Zn2Ni4 octahedra, edges with two equivalent O(1)ZnNi5 octahedra, edges with two equivalent O(5)ZnNi5 octahedra, edges with three equivalent O(2)Ni6 octahedra, and edges with three equivalent O(4)Zn2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Ni(4), two equivalent Ni(1), and three equivalent Ni(2) atoms to form ONi6 octahedra that share a cornercorner with one O(2)Ni6 octahedra, a cornercorner with one O(3)Zn2Ni4 octahedra, corners with two equivalent O(1)ZnNi5 octahedra, corners with two equivalent O(5)ZnNi5 octahedra, an edgeedge with one O(5)ZnNi5 octahedra, edges with three equivalent O(1)ZnNi5 octahedra, edges with four equivalent O(2)Ni6 octahedra, and edges with four equivalent O(3)Zn2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Ni(1), one Ni(2), two equivalent Ni(4), and two equivalent Zn(1) atoms to form OZn2Ni4 octahedra that share a cornercorner with one O(2)Ni6 octahedra, a cornercorner with one O(1)ZnNi5 octahedra, corners with two equivalent O(3)Zn2Ni4 octahedra, corners with two equivalent O(4)Zn2Ni4 octahedra, an edgeedge with one O(4)Zn2Ni4 octahedra, edges with two equivalent O(1)ZnNi5 octahedra, edges with two equivalent O(5)ZnNi5 octahedra, edges with three equivalent O(3)Zn2Ni4 octahedra, and edges with four equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Ni(5), three equivalent Ni(3), and two equivalent Zn(1) atoms to form OZn2Ni4 octahedra that share a cornercorner with one O(4)Zn2Ni4 octahedra, a cornercorner with one O(5)ZnNi5 octahedra, corners with two equivalent O(3)Zn2Ni4 octahedra, corners with two equivalent O(1)ZnNi5 octahedra, an edgeedge with one O(3)Zn2Ni4 octahedra, edges with three equivalent O(1)ZnNi5 octahedra, edges with four equivalent O(4)Zn2Ni4 octahedra, and edges with four equivalent O(5)ZnNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Ni(3), two equivalent Ni(1), two equivalent Ni(5), and one Zn(1) atom to form OZnNi5 octahedra that share a cornercorner with one O(4)Zn2Ni4 octahedra, a cornercorner with one O(1)ZnNi5 octahedra, corners with two equivalent O(2)Ni6 octahedra, corners with two equivalent O(5)ZnNi5 octahedra, an edgeedge with one O(2)Ni6 octahedra, edges with two equivalent O(3)Zn2Ni4 octahedra, edges with two equivalent O(1)ZnNi5 octahedra, edges with three equivalent O(5)ZnNi5 octahedra, and edges with four equivalent O(4)Zn2Ni4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

[CIF] data_ZnNi4O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.714 _cell_length_b 6.714 _cell_length_c 9.961 _cell_angle_alpha 78.298 _cell_angle_beta 78.298 _cell_angle_gamma 25.866 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi4O5 _chemical_formula_sum 'Zn2 Ni8 O10' _cell_volume 191.635 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.100 0.100 0.700 1.0 Zn Zn1 1 0.900 0.900 0.300 1.0 Ni Ni2 1 0.400 0.400 0.801 1.0 Ni Ni3 1 0.700 0.700 0.901 1.0 Ni Ni4 1 0.600 0.600 0.199 1.0 Ni Ni5 1 0.300 0.300 0.099 1.0 Ni Ni6 1 0.200 0.200 0.399 1.0 Ni Ni7 1 0.000 0.000 0.000 1.0 Ni Ni8 1 0.800 0.800 0.601 1.0 Ni Ni9 1 0.500 0.500 0.500 1.0 O O10 1 0.252 0.252 0.751 1.0 O O11 1 0.151 0.151 0.050 1.0 O O12 1 0.549 0.549 0.853 1.0 O O13 1 0.849 0.849 0.950 1.0 O O14 1 0.748 0.748 0.249 1.0 O O15 1 0.451 0.451 0.147 1.0 O O16 1 0.349 0.349 0.453 1.0 O O17 1 0.651 0.651 0.547 1.0 O O18 1 0.051 0.051 0.351 1.0 O O19 1 0.949 0.949 0.649 1.0 [/CIF]

Ba2U2O3

Pm

monoclinic

Ba2U2O3 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to one O(1) and one O(3) atom. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are two inequivalent U sites. In the first U site, U(1) is bonded in a T-shaped geometry to one O(2) and two equivalent O(1) atoms. In the second U site, U(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), and two equivalent U(1) atoms to form a mixture of distorted corner and edge-sharing OBa2U2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ba(2), one U(1), and one U(2) atom to form a mixture of distorted corner and edge-sharing OBa2U2 tetrahedra. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), and two equivalent U(2) atoms to form distorted corner-sharing OBa2U2 trigonal pyramids.

Ba2U2O3 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to one O(1) and one O(3) atom. The Ba(1)-O(1) bond length is 2.75 Å. The Ba(1)-O(3) bond length is 2.86 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Ba(2)-O(1) bond length is 2.97 Å. The Ba(2)-O(3) bond length is 2.88 Å. Both Ba(2)-O(2) bond lengths are 2.80 Å. There are two inequivalent U sites. In the first U site, U(1) is bonded in a T-shaped geometry to one O(2) and two equivalent O(1) atoms. The U(1)-O(2) bond length is 2.16 Å. Both U(1)-O(1) bond lengths are 2.16 Å. In the second U site, U(2) is bonded in a distorted trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. The U(2)-O(2) bond length is 2.16 Å. Both U(2)-O(3) bond lengths are 2.18 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), and two equivalent U(1) atoms to form a mixture of distorted corner and edge-sharing OBa2U2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ba(2), one U(1), and one U(2) atom to form a mixture of distorted corner and edge-sharing OBa2U2 tetrahedra. In the third O site, O(3) is bonded to one Ba(1), one Ba(2), and two equivalent U(2) atoms to form distorted corner-sharing OBa2U2 trigonal pyramids.

[CIF] data_Ba2U2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.024 _cell_length_b 5.926 _cell_length_c 7.984 _cell_angle_alpha 88.998 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2U2O3 _chemical_formula_sum 'Ba2 U2 O3' _cell_volume 190.351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.983 0.017 1.0 Ba Ba1 1 0.500 0.962 0.514 1.0 U U2 1 0.000 0.503 0.770 1.0 U U3 1 0.000 0.465 0.278 1.0 O O4 1 0.500 0.631 0.797 1.0 O O5 1 0.000 0.634 0.516 1.0 O O6 1 0.500 0.323 0.267 1.0 [/CIF]

Li3Cu3(PO4)2

P1

triclinic

Li3Cu3(PO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(3), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(4)Li3P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one P(2) atom to form OLi3P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Cu(1), one Cu(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(4)Li3P tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom.

Li3Cu3(PO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.12 Å. The Li(1)-O(7) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 trigonal pyramids. The Li(2)-O(1) bond length is 2.01 Å. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.01 Å. The Li(2)-O(5) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. The Li(3)-O(2) bond length is 2.01 Å. The Li(3)-O(3) bond length is 2.04 Å. The Li(3)-O(4) bond length is 2.00 Å. The Li(3)-O(6) bond length is 2.02 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(5) bond length is 2.50 Å. The Cu(1)-O(6) bond length is 2.27 Å. The Cu(1)-O(8) bond length is 1.98 Å. In the second Cu site, Cu(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 trigonal pyramids. The Cu(2)-O(2) bond length is 2.23 Å. The Cu(2)-O(6) bond length is 2.03 Å. The Cu(2)-O(7) bond length is 2.00 Å. The Cu(2)-O(8) bond length is 2.25 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. The Cu(3)-O(1) bond length is 2.26 Å. The Cu(3)-O(5) bond length is 2.04 Å. The Cu(3)-O(7) bond length is 2.07 Å. The Cu(3)-O(8) bond length is 2.16 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 trigonal pyramids, and corners with two equivalent Cu(2)O4 trigonal pyramids. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.58 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cu(3), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(4)Li3P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one P(2) atom to form OLi3P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Cu(1), one Cu(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(4)Li3P tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom.

[CIF] data_Li3Cu3(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.121 _cell_length_b 5.458 _cell_length_c 6.235 _cell_angle_alpha 88.145 _cell_angle_beta 89.263 _cell_angle_gamma 89.359 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cu3(PO4)2 _chemical_formula_sum 'Li3 Cu3 P2 O8' _cell_volume 174.156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.157 0.002 1.0 Li Li1 1 0.996 0.332 0.250 1.0 Li Li2 1 0.500 0.675 0.253 1.0 Cu Cu3 1 0.011 0.764 0.515 1.0 Cu Cu4 1 0.545 0.653 0.723 1.0 Cu Cu5 1 0.987 0.350 0.730 1.0 P P6 1 0.003 0.841 0.013 1.0 P P7 1 0.496 0.179 0.491 1.0 O O8 1 0.106 0.108 0.014 1.0 O O9 1 0.700 0.836 0.008 1.0 O O10 1 0.105 0.689 0.214 1.0 O O11 1 0.607 0.323 0.290 1.0 O O12 1 0.194 0.187 0.490 1.0 O O13 1 0.596 0.909 0.483 1.0 O O14 1 0.590 0.289 0.708 1.0 O O15 1 0.123 0.707 0.815 1.0 [/CIF]

MnCu2SnTe4

I-42m

tetragonal

MnCu2SnTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. Mn(1) is bonded to four equivalent Te(1) atoms to form MnTe4 tetrahedra that share corners with four equivalent Sn(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. Cu(1) is bonded to four equivalent Te(1) atoms to form CuTe4 tetrahedra that share corners with four equivalent Mn(1)Te4 tetrahedra, corners with four equivalent Cu(1)Te4 tetrahedra, and corners with four equivalent Sn(1)Te4 tetrahedra. Sn(1) is bonded to four equivalent Te(1) atoms to form SnTe4 tetrahedra that share corners with four equivalent Mn(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. Te(1) is bonded to one Mn(1), two equivalent Cu(1), and one Sn(1) atom to form corner-sharing TeMnCu2Sn tetrahedra.

MnCu2SnTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. Mn(1) is bonded to four equivalent Te(1) atoms to form MnTe4 tetrahedra that share corners with four equivalent Sn(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. All Mn(1)-Te(1) bond lengths are 2.71 Å. Cu(1) is bonded to four equivalent Te(1) atoms to form CuTe4 tetrahedra that share corners with four equivalent Mn(1)Te4 tetrahedra, corners with four equivalent Cu(1)Te4 tetrahedra, and corners with four equivalent Sn(1)Te4 tetrahedra. All Cu(1)-Te(1) bond lengths are 2.60 Å. Sn(1) is bonded to four equivalent Te(1) atoms to form SnTe4 tetrahedra that share corners with four equivalent Mn(1)Te4 tetrahedra and corners with eight equivalent Cu(1)Te4 tetrahedra. All Sn(1)-Te(1) bond lengths are 2.85 Å. Te(1) is bonded to one Mn(1), two equivalent Cu(1), and one Sn(1) atom to form corner-sharing TeMnCu2Sn tetrahedra.

[CIF] data_MnCu2SnTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.585 _cell_length_b 7.585 _cell_length_c 7.585 _cell_angle_alpha 131.781 _cell_angle_beta 131.781 _cell_angle_gamma 70.576 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCu2SnTe4 _chemical_formula_sum 'Mn1 Cu2 Sn1 Te4' _cell_volume 237.769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.250 0.750 0.500 1.0 Cu Cu2 1 0.750 0.250 0.500 1.0 Sn Sn3 1 0.500 0.500 0.000 1.0 Te Te4 1 0.898 0.378 0.000 1.0 Te Te5 1 0.378 0.898 0.000 1.0 Te Te6 1 0.622 0.622 0.520 1.0 Te Te7 1 0.102 0.102 0.480 1.0 [/CIF]

DyRhO3

Pnma

orthorhombic

DyRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Rh(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Rh(1) atoms. In the second O site, O(2) is bonded to two equivalent Dy(1) and two equivalent Rh(1) atoms to form distorted corner-sharing ODy2Rh2 trigonal pyramids.

DyRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. There is one shorter (2.21 Å) and one longer (2.27 Å) Dy(1)-O(2) bond length. There are a spread of Dy(1)-O(1) bond distances ranging from 2.26-2.66 Å. Rh(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. Both Rh(1)-O(2) bond lengths are 2.04 Å. There are two shorter (2.06 Å) and two longer (2.07 Å) Rh(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Rh(1) atoms. In the second O site, O(2) is bonded to two equivalent Dy(1) and two equivalent Rh(1) atoms to form distorted corner-sharing ODy2Rh2 trigonal pyramids.

[CIF] data_DyRhO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.218 _cell_length_b 5.756 _cell_length_c 7.573 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyRhO3 _chemical_formula_sum 'Dy4 Rh4 O12' _cell_volume 227.482 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.030 0.416 0.250 1.0 Dy Dy1 1 0.970 0.584 0.750 1.0 Dy Dy2 1 0.530 0.084 0.750 1.0 Dy Dy3 1 0.470 0.916 0.250 1.0 Rh Rh4 1 0.000 0.000 0.000 1.0 Rh Rh5 1 0.500 0.500 0.000 1.0 Rh Rh6 1 0.000 0.000 0.500 1.0 Rh Rh7 1 0.500 0.500 0.500 1.0 O O8 1 0.324 0.190 0.061 1.0 O O9 1 0.676 0.810 0.939 1.0 O O10 1 0.824 0.310 0.939 1.0 O O11 1 0.676 0.810 0.561 1.0 O O12 1 0.176 0.690 0.061 1.0 O O13 1 0.324 0.190 0.439 1.0 O O14 1 0.176 0.690 0.439 1.0 O O15 1 0.824 0.310 0.561 1.0 O O16 1 0.633 0.551 0.250 1.0 O O17 1 0.367 0.449 0.750 1.0 O O18 1 0.133 0.949 0.750 1.0 O O19 1 0.867 0.051 0.250 1.0 [/CIF]

K12Ag4CAs8Se20O

P1

triclinic

K12Ag4CAs8Se20O crystallizes in the triclinic P1 space group. There are twelve inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one As(1), one Se(11), one Se(14), one Se(16), one Se(18), one Se(3), and one Se(5) atom. In the second K site, K(2) is bonded in a 8-coordinate geometry to one As(2), one Se(12), one Se(13), one Se(15), one Se(17), one Se(4), one Se(6), and one Se(9) atom. In the third K site, K(3) is bonded in a 5-coordinate geometry to one As(3), one Se(1), one Se(12), one Se(14), one Se(16), one Se(7), and one Se(9) atom. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one As(4), one Se(10), one Se(11), one Se(13), one Se(15), one Se(2), and one Se(8) atom. In the fifth K site, K(5) is bonded in a 9-coordinate geometry to one Ag(1), one C(1), one Se(1), one Se(13), one Se(18), one Se(4), one Se(5), one Se(6), and one Se(9) atom. In the sixth K site, K(6) is bonded in a distorted single-bond geometry to one Se(10), one Se(17), one Se(3), one Se(5), one Se(6), and one O(1) atom. In the seventh K site, K(7) is bonded in a 5-coordinate geometry to one C(1), one Se(11), one Se(15), one Se(2), one Se(7), and one Se(8) atom. In the eighth K site, K(8) is bonded in a 7-coordinate geometry to one Ag(4), one Se(1), one Se(12), one Se(16), one Se(19), one Se(7), and one Se(8) atom. In the ninth K site, K(9) is bonded in a 6-coordinate geometry to one As(7), one Se(11), one Se(16), one Se(3), one Se(5), and one Se(8) atom. In the tenth K site, K(10) is bonded in a 6-coordinate geometry to one As(8), one Se(12), one Se(15), one Se(4), one Se(6), and one Se(7) atom. In the eleventh K site, K(11) is bonded in a 1-coordinate geometry to one Se(1), one Se(6), one Se(7), one Se(9), and one O(1) atom. In the twelfth K site, K(12) is bonded in a 7-coordinate geometry to one C(1), one As(1), one As(6), one Se(10), one Se(13), one Se(2), one Se(5), and one Se(8) atom. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one K(5), one Se(1), one Se(11), one Se(5), and one Se(9) atom to form distorted AgKSe4 tetrahedra that share a cornercorner with one As(3)KSe3 tetrahedra and an edgeedge with one Ag(3)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded to one Se(10), one Se(12), one Se(2), and one Se(6) atom to form distorted AgSe4 tetrahedra that share a cornercorner with one As(4)KSe3 tetrahedra and an edgeedge with one Ag(4)KSe4 tetrahedra. In the third Ag site, Ag(3) is bonded to one Se(11), one Se(3), one Se(7), and one Se(9) atom to form distorted AgSe4 tetrahedra that share a cornercorner with one As(3)KSe3 tetrahedra and an edgeedge with one Ag(1)KSe4 tetrahedra. In the fourth Ag site, Ag(4) is bonded to one K(8), one Se(10), one Se(12), one Se(4), and one Se(8) atom to form distorted AgKSe4 tetrahedra that share a cornercorner with one Se(16)K4As square pyramid, a cornercorner with one As(4)KSe3 tetrahedra, and an edgeedge with one Ag(2)Se4 tetrahedra. C(1) is bonded in a 3-coordinate geometry to one K(12), one K(5), one K(7), and one Se(13) atom. There are eight inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one K(1), one K(12), one Se(13), one Se(17), and one Se(9) atom. In the second As site, As(2) is bonded in a 3-coordinate geometry to one K(2), one Se(10), one Se(14), and one Se(18) atom. In the third As site, As(3) is bonded to one K(3), one Se(11), one Se(15), and one Se(19) atom to form distorted AsKSe3 tetrahedra that share a cornercorner with one Se(16)K4As square pyramid, a cornercorner with one Ag(1)KSe4 tetrahedra, and a cornercorner with one Ag(3)Se4 tetrahedra. In the fourth As site, As(4) is bonded to one K(4), one Se(12), one Se(16), and one Se(20) atom to form distorted AsKSe3 tetrahedra that share a cornercorner with one Se(15)K4As square pyramid, a cornercorner with one Ag(4)KSe4 tetrahedra, and a cornercorner with one Ag(2)Se4 tetrahedra. In the fifth As site, As(5) is bonded in a 3-coordinate geometry to one Se(17), one Se(3), and one Se(5) atom. In the sixth As site, As(6) is bonded in a 4-coordinate geometry to one K(12), one Se(18), one Se(4), and one Se(6) atom. In the seventh As site, As(7) is bonded in a 3-coordinate geometry to one K(9), one Se(1), one Se(19), and one Se(7) atom. In the eighth As site, As(8) is bonded in a 4-coordinate geometry to one K(10), one Se(2), one Se(20), and one Se(8) atom. There are twenty inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(11), one K(3), one K(5), one K(8), one Ag(1), and one As(7) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one K(12), one K(4), one K(7), one Ag(2), and one As(8) atom. In the third Se site, Se(3) is bonded to one K(1), one K(6), one K(9), one Ag(3), and one As(5) atom to form distorted corner-sharing SeK3AgAs trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one K(10), one K(2), one K(5), one Ag(4), and one As(6) atom. In the fifth Se site, Se(5) is bonded in a 7-coordinate geometry to one K(1), one K(12), one K(5), one K(6), one K(9), one Ag(1), and one As(5) atom. In the sixth Se site, Se(6) is bonded in a 7-coordinate geometry to one K(10), one K(11), one K(2), one K(5), one K(6), one Ag(2), and one As(6) atom. In the seventh Se site, Se(7) is bonded in a 7-coordinate geometry to one K(10), one K(11), one K(3), one K(7), one K(8), one Ag(3), and one As(7) atom. In the eighth Se site, Se(8) is bonded in a 7-coordinate geometry to one K(12), one K(4), one K(7), one K(8), one K(9), one Ag(4), and one As(8) atom. In the ninth Se site, Se(9) is bonded in a 7-coordinate geometry to one K(11), one K(2), one K(3), one K(5), one Ag(1), one Ag(3), and one As(1) atom. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one K(12), one K(4), one K(6), one Ag(2), one Ag(4), and one As(2) atom. In the eleventh Se site, Se(11) is bonded in a 7-coordinate geometry to one K(1), one K(4), one K(7), one K(9), one Ag(1), one Ag(3), and one As(3) atom. In the twelfth Se site, Se(12) is bonded in a 7-coordinate geometry to one K(10), one K(2), one K(3), one K(8), one Ag(2), one Ag(4), and one As(4) atom. In the thirteenth Se site, Se(13) is bonded in a 6-coordinate geometry to one K(12), one K(2), one K(4), one K(5), one C(1), and one As(1) atom. In the fourteenth Se site, Se(14) is bonded in a distorted single-bond geometry to one K(1), one K(3), one As(2), and one O(1) atom. In the fifteenth Se site, Se(15) is bonded to one K(10), one K(2), one K(4), one K(7), and one As(3) atom to form SeK4As square pyramids that share a cornercorner with one As(4)KSe3 tetrahedra. In the sixteenth Se site, Se(16) is bonded to one K(1), one K(3), one K(8), one K(9), and one As(4) atom to form SeK4As square pyramids that share a cornercorner with one Ag(4)KSe4 tetrahedra, a cornercorner with one As(3)KSe3 tetrahedra, and corners with two equivalent Se(3)K3AgAs trigonal bipyramids. In the seventeenth Se site, Se(17) is bonded in a 4-coordinate geometry to one K(2), one K(6), one As(1), and one As(5) atom. In the eighteenth Se site, Se(18) is bonded in a 4-coordinate geometry to one K(1), one K(5), one As(2), and one As(6) atom. In the nineteenth Se site, Se(19) is bonded in a distorted water-like geometry to one K(8), one As(3), and one As(7) atom. In the twentieth Se site, Se(20) is bonded in a distorted water-like geometry to one As(4) and one As(8) atom. O(1) is bonded in a distorted trigonal non-coplanar geometry to one K(11), one K(6), and one Se(14) atom.

K12Ag4CAs8Se20O crystallizes in the triclinic P1 space group. There are twelve inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one As(1), one Se(11), one Se(14), one Se(16), one Se(18), one Se(3), and one Se(5) atom. The K(1)-As(1) bond length is 3.48 Å. The K(1)-Se(11) bond length is 3.61 Å. The K(1)-Se(14) bond length is 3.33 Å. The K(1)-Se(16) bond length is 3.38 Å. The K(1)-Se(18) bond length is 3.86 Å. The K(1)-Se(3) bond length is 3.35 Å. The K(1)-Se(5) bond length is 3.49 Å. In the second K site, K(2) is bonded in a 8-coordinate geometry to one As(2), one Se(12), one Se(13), one Se(15), one Se(17), one Se(4), one Se(6), and one Se(9) atom. The K(2)-As(2) bond length is 3.62 Å. The K(2)-Se(12) bond length is 3.78 Å. The K(2)-Se(13) bond length is 3.46 Å. The K(2)-Se(15) bond length is 3.30 Å. The K(2)-Se(17) bond length is 3.70 Å. The K(2)-Se(4) bond length is 3.43 Å. The K(2)-Se(6) bond length is 3.54 Å. The K(2)-Se(9) bond length is 3.84 Å. In the third K site, K(3) is bonded in a 5-coordinate geometry to one As(3), one Se(1), one Se(12), one Se(14), one Se(16), one Se(7), and one Se(9) atom. The K(3)-As(3) bond length is 3.49 Å. The K(3)-Se(1) bond length is 3.35 Å. The K(3)-Se(12) bond length is 3.79 Å. The K(3)-Se(14) bond length is 3.37 Å. The K(3)-Se(16) bond length is 3.30 Å. The K(3)-Se(7) bond length is 3.51 Å. The K(3)-Se(9) bond length is 3.87 Å. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one As(4), one Se(10), one Se(11), one Se(13), one Se(15), one Se(2), and one Se(8) atom. The K(4)-As(4) bond length is 3.57 Å. The K(4)-Se(10) bond length is 3.80 Å. The K(4)-Se(11) bond length is 3.80 Å. The K(4)-Se(13) bond length is 3.81 Å. The K(4)-Se(15) bond length is 3.26 Å. The K(4)-Se(2) bond length is 3.38 Å. The K(4)-Se(8) bond length is 3.55 Å. In the fifth K site, K(5) is bonded in a 9-coordinate geometry to one Ag(1), one C(1), one Se(1), one Se(13), one Se(18), one Se(4), one Se(5), one Se(6), and one Se(9) atom. The K(5)-Ag(1) bond length is 3.50 Å. The K(5)-C(1) bond length is 3.52 Å. The K(5)-Se(1) bond length is 3.60 Å. The K(5)-Se(13) bond length is 3.48 Å. The K(5)-Se(18) bond length is 3.64 Å. The K(5)-Se(4) bond length is 3.59 Å. The K(5)-Se(5) bond length is 3.80 Å. The K(5)-Se(6) bond length is 3.42 Å. The K(5)-Se(9) bond length is 3.35 Å. In the sixth K site, K(6) is bonded in a distorted single-bond geometry to one Se(10), one Se(17), one Se(3), one Se(5), one Se(6), and one O(1) atom. The K(6)-Se(10) bond length is 3.40 Å. The K(6)-Se(17) bond length is 3.85 Å. The K(6)-Se(3) bond length is 3.43 Å. The K(6)-Se(5) bond length is 3.53 Å. The K(6)-Se(6) bond length is 3.79 Å. The K(6)-O(1) bond length is 2.63 Å. In the seventh K site, K(7) is bonded in a 5-coordinate geometry to one C(1), one Se(11), one Se(15), one Se(2), one Se(7), and one Se(8) atom. The K(7)-C(1) bond length is 3.19 Å. The K(7)-Se(11) bond length is 3.57 Å. The K(7)-Se(15) bond length is 3.37 Å. The K(7)-Se(2) bond length is 3.40 Å. The K(7)-Se(7) bond length is 3.87 Å. The K(7)-Se(8) bond length is 3.65 Å. In the eighth K site, K(8) is bonded in a 7-coordinate geometry to one Ag(4), one Se(1), one Se(12), one Se(16), one Se(19), one Se(7), and one Se(8) atom. The K(8)-Ag(4) bond length is 3.69 Å. The K(8)-Se(1) bond length is 3.40 Å. The K(8)-Se(12) bond length is 3.53 Å. The K(8)-Se(16) bond length is 3.39 Å. The K(8)-Se(19) bond length is 3.87 Å. The K(8)-Se(7) bond length is 3.59 Å. The K(8)-Se(8) bond length is 3.82 Å. In the ninth K site, K(9) is bonded in a 6-coordinate geometry to one As(7), one Se(11), one Se(16), one Se(3), one Se(5), and one Se(8) atom. The K(9)-As(7) bond length is 3.72 Å. The K(9)-Se(11) bond length is 3.53 Å. The K(9)-Se(16) bond length is 3.26 Å. The K(9)-Se(3) bond length is 3.24 Å. The K(9)-Se(5) bond length is 3.54 Å. The K(9)-Se(8) bond length is 3.56 Å. In the tenth K site, K(10) is bonded in a 6-coordinate geometry to one As(8), one Se(12), one Se(15), one Se(4), one Se(6), and one Se(7) atom. The K(10)-As(8) bond length is 3.67 Å. The K(10)-Se(12) bond length is 3.55 Å. The K(10)-Se(15) bond length is 3.26 Å. The K(10)-Se(4) bond length is 3.31 Å. The K(10)-Se(6) bond length is 3.58 Å. The K(10)-Se(7) bond length is 3.55 Å. In the eleventh K site, K(11) is bonded in a 1-coordinate geometry to one Se(1), one Se(6), one Se(7), one Se(9), and one O(1) atom. The K(11)-Se(1) bond length is 3.27 Å. The K(11)-Se(6) bond length is 3.58 Å. The K(11)-Se(7) bond length is 3.49 Å. The K(11)-Se(9) bond length is 3.62 Å. The K(11)-O(1) bond length is 2.61 Å. In the twelfth K site, K(12) is bonded in a 7-coordinate geometry to one C(1), one As(1), one As(6), one Se(10), one Se(13), one Se(2), one Se(5), and one Se(8) atom. The K(12)-C(1) bond length is 2.87 Å. The K(12)-As(1) bond length is 3.76 Å. The K(12)-As(6) bond length is 3.55 Å. The K(12)-Se(10) bond length is 3.50 Å. The K(12)-Se(13) bond length is 3.53 Å. The K(12)-Se(2) bond length is 3.29 Å. The K(12)-Se(5) bond length is 3.43 Å. The K(12)-Se(8) bond length is 3.65 Å. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one K(5), one Se(1), one Se(11), one Se(5), and one Se(9) atom to form distorted AgKSe4 tetrahedra that share a cornercorner with one As(3)KSe3 tetrahedra and an edgeedge with one Ag(3)Se4 tetrahedra. The Ag(1)-Se(1) bond length is 2.74 Å. The Ag(1)-Se(11) bond length is 2.77 Å. The Ag(1)-Se(5) bond length is 2.77 Å. The Ag(1)-Se(9) bond length is 2.77 Å. In the second Ag site, Ag(2) is bonded to one Se(10), one Se(12), one Se(2), and one Se(6) atom to form distorted AgSe4 tetrahedra that share a cornercorner with one As(4)KSe3 tetrahedra and an edgeedge with one Ag(4)KSe4 tetrahedra. The Ag(2)-Se(10) bond length is 2.78 Å. The Ag(2)-Se(12) bond length is 2.77 Å. The Ag(2)-Se(2) bond length is 2.70 Å. The Ag(2)-Se(6) bond length is 2.80 Å. In the third Ag site, Ag(3) is bonded to one Se(11), one Se(3), one Se(7), and one Se(9) atom to form distorted AgSe4 tetrahedra that share a cornercorner with one As(3)KSe3 tetrahedra and an edgeedge with one Ag(1)KSe4 tetrahedra. The Ag(3)-Se(11) bond length is 2.77 Å. The Ag(3)-Se(3) bond length is 2.71 Å. The Ag(3)-Se(7) bond length is 2.73 Å. The Ag(3)-Se(9) bond length is 2.88 Å. In the fourth Ag site, Ag(4) is bonded to one K(8), one Se(10), one Se(12), one Se(4), and one Se(8) atom to form distorted AgKSe4 tetrahedra that share a cornercorner with one Se(16)K4As square pyramid, a cornercorner with one As(4)KSe3 tetrahedra, and an edgeedge with one Ag(2)Se4 tetrahedra. The Ag(4)-Se(10) bond length is 2.85 Å. The Ag(4)-Se(12) bond length is 2.76 Å. The Ag(4)-Se(4) bond length is 2.71 Å. The Ag(4)-Se(8) bond length is 2.73 Å. C(1) is bonded in a 3-coordinate geometry to one K(12), one K(5), one K(7), and one Se(13) atom. The C(1)-Se(13) bond length is 1.72 Å. There are eight inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one K(1), one K(12), one Se(13), one Se(17), and one Se(9) atom. The As(1)-Se(13) bond length is 3.08 Å. The As(1)-Se(17) bond length is 2.38 Å. The As(1)-Se(9) bond length is 2.43 Å. In the second As site, As(2) is bonded in a 3-coordinate geometry to one K(2), one Se(10), one Se(14), and one Se(18) atom. The As(2)-Se(10) bond length is 2.43 Å. The As(2)-Se(14) bond length is 2.49 Å. The As(2)-Se(18) bond length is 2.44 Å. In the third As site, As(3) is bonded to one K(3), one Se(11), one Se(15), and one Se(19) atom to form distorted AsKSe3 tetrahedra that share a cornercorner with one Se(16)K4As square pyramid, a cornercorner with one Ag(1)KSe4 tetrahedra, and a cornercorner with one Ag(3)Se4 tetrahedra. The As(3)-Se(11) bond length is 2.44 Å. The As(3)-Se(15) bond length is 2.38 Å. The As(3)-Se(19) bond length is 2.45 Å. In the fourth As site, As(4) is bonded to one K(4), one Se(12), one Se(16), and one Se(20) atom to form distorted AsKSe3 tetrahedra that share a cornercorner with one Se(15)K4As square pyramid, a cornercorner with one Ag(4)KSe4 tetrahedra, and a cornercorner with one Ag(2)Se4 tetrahedra. The As(4)-Se(12) bond length is 2.44 Å. The As(4)-Se(16) bond length is 2.38 Å. The As(4)-Se(20) bond length is 2.47 Å. In the fifth As site, As(5) is bonded in a 3-coordinate geometry to one Se(17), one Se(3), and one Se(5) atom. The As(5)-Se(17) bond length is 2.56 Å. The As(5)-Se(3) bond length is 2.38 Å. The As(5)-Se(5) bond length is 2.43 Å. In the sixth As site, As(6) is bonded in a 4-coordinate geometry to one K(12), one Se(18), one Se(4), and one Se(6) atom. The As(6)-Se(18) bond length is 2.53 Å. The As(6)-Se(4) bond length is 2.38 Å. The As(6)-Se(6) bond length is 2.42 Å. In the seventh As site, As(7) is bonded in a 3-coordinate geometry to one K(9), one Se(1), one Se(19), and one Se(7) atom. The As(7)-Se(1) bond length is 2.40 Å. The As(7)-Se(19) bond length is 2.51 Å. The As(7)-Se(7) bond length is 2.44 Å. In the eighth As site, As(8) is bonded in a 4-coordinate geometry to one K(10), one Se(2), one Se(20), and one Se(8) atom. The As(8)-Se(2) bond length is 2.39 Å. The As(8)-Se(20) bond length is 2.49 Å. The As(8)-Se(8) bond length is 2.44 Å. There are twenty inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(11), one K(3), one K(5), one K(8), one Ag(1), and one As(7) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one K(12), one K(4), one K(7), one Ag(2), and one As(8) atom. In the third Se site, Se(3) is bonded to one K(1), one K(6), one K(9), one Ag(3), and one As(5) atom to form distorted corner-sharing SeK3AgAs trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one K(10), one K(2), one K(5), one Ag(4), and one As(6) atom. In the fifth Se site, Se(5) is bonded in a 7-coordinate geometry to one K(1), one K(12), one K(5), one K(6), one K(9), one Ag(1), and one As(5) atom. In the sixth Se site, Se(6) is bonded in a 7-coordinate geometry to one K(10), one K(11), one K(2), one K(5), one K(6), one Ag(2), and one As(6) atom. In the seventh Se site, Se(7) is bonded in a 7-coordinate geometry to one K(10), one K(11), one K(3), one K(7), one K(8), one Ag(3), and one As(7) atom. In the eighth Se site, Se(8) is bonded in a 7-coordinate geometry to one K(12), one K(4), one K(7), one K(8), one K(9), one Ag(4), and one As(8) atom. In the ninth Se site, Se(9) is bonded in a 7-coordinate geometry to one K(11), one K(2), one K(3), one K(5), one Ag(1), one Ag(3), and one As(1) atom. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one K(12), one K(4), one K(6), one Ag(2), one Ag(4), and one As(2) atom. In the eleventh Se site, Se(11) is bonded in a 7-coordinate geometry to one K(1), one K(4), one K(7), one K(9), one Ag(1), one Ag(3), and one As(3) atom. In the twelfth Se site, Se(12) is bonded in a 7-coordinate geometry to one K(10), one K(2), one K(3), one K(8), one Ag(2), one Ag(4), and one As(4) atom. In the thirteenth Se site, Se(13) is bonded in a 6-coordinate geometry to one K(12), one K(2), one K(4), one K(5), one C(1), and one As(1) atom. In the fourteenth Se site, Se(14) is bonded in a distorted single-bond geometry to one K(1), one K(3), one As(2), and one O(1) atom. The Se(14)-O(1) bond length is 1.77 Å. In the fifteenth Se site, Se(15) is bonded to one K(10), one K(2), one K(4), one K(7), and one As(3) atom to form SeK4As square pyramids that share a cornercorner with one As(4)KSe3 tetrahedra. In the sixteenth Se site, Se(16) is bonded to one K(1), one K(3), one K(8), one K(9), and one As(4) atom to form SeK4As square pyramids that share a cornercorner with one Ag(4)KSe4 tetrahedra, a cornercorner with one As(3)KSe3 tetrahedra, and corners with two equivalent Se(3)K3AgAs trigonal bipyramids. In the seventeenth Se site, Se(17) is bonded in a 4-coordinate geometry to one K(2), one K(6), one As(1), and one As(5) atom. In the eighteenth Se site, Se(18) is bonded in a 4-coordinate geometry to one K(1), one K(5), one As(2), and one As(6) atom. In the nineteenth Se site, Se(19) is bonded in a distorted water-like geometry to one K(8), one As(3), and one As(7) atom. In the twentieth Se site, Se(20) is bonded in a distorted water-like geometry to one As(4) and one As(8) atom. O(1) is bonded in a distorted trigonal non-coplanar geometry to one K(11), one K(6), and one Se(14) atom.

[CIF] data_K12Ag4As8CSe20O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.402 _cell_length_b 11.872 _cell_length_c 13.208 _cell_angle_alpha 90.191 _cell_angle_beta 106.743 _cell_angle_gamma 90.195 _symmetry_Int_Tables_number 1 _chemical_formula_structural K12Ag4As8CSe20O _chemical_formula_sum 'K12 Ag4 As8 C1 Se20 O1' _cell_volume 1411.736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.538 0.285 0.573 1.0 K K1 1 0.446 0.798 0.917 1.0 K K2 1 0.463 0.704 0.417 1.0 K K3 1 0.528 0.200 0.080 1.0 K K4 1 0.860 0.851 0.764 1.0 K K5 1 0.139 0.364 0.708 1.0 K K6 1 0.134 0.124 0.194 1.0 K K7 1 0.862 0.626 0.301 1.0 K K8 1 0.850 0.252 0.396 1.0 K K9 1 0.145 0.749 0.105 1.0 K K10 1 0.155 0.743 0.603 1.0 K K11 1 0.838 0.258 0.879 1.0 Ag Ag12 1 0.665 0.993 0.534 1.0 Ag Ag13 1 0.327 0.492 0.966 1.0 Ag Ag14 1 0.331 0.007 0.461 1.0 Ag Ag15 1 0.665 0.509 0.039 1.0 As As16 1 0.502 0.079 0.751 1.0 As As17 1 0.495 0.569 0.749 1.0 As As18 1 0.506 0.925 0.255 1.0 As As19 1 0.488 0.428 0.247 1.0 As As20 1 0.091 0.055 0.615 1.0 As As21 1 0.896 0.553 0.880 1.0 As As22 1 0.917 0.943 0.393 1.0 As As23 1 0.080 0.444 0.109 1.0 C C24 1 0.910 0.041 0.976 1.0 Se Se25 1 0.809 0.809 0.486 1.0 Se Se26 1 0.184 0.312 0.014 1.0 Se Se27 1 0.190 0.186 0.517 1.0 Se Se28 1 0.796 0.688 0.975 1.0 Se Se29 1 0.876 0.142 0.650 1.0 Se Se30 1 0.112 0.639 0.847 1.0 Se Se31 1 0.127 0.852 0.353 1.0 Se Se32 1 0.867 0.354 0.147 1.0 Se Se33 1 0.497 0.903 0.655 1.0 Se Se34 1 0.501 0.397 0.850 1.0 Se Se35 1 0.512 0.102 0.350 1.0 Se Se36 1 0.486 0.603 0.149 1.0 Se Se37 1 0.731 0.991 0.952 1.0 Se Se38 1 0.341 0.519 0.567 1.0 Se Se39 1 0.346 0.967 0.083 1.0 Se Se40 1 0.650 0.470 0.417 1.0 Se Se41 1 0.277 0.066 0.800 1.0 Se Se42 1 0.721 0.566 0.694 1.0 Se Se43 1 0.742 0.930 0.210 1.0 Se Se44 1 0.250 0.434 0.292 1.0 O O45 1 0.157 0.525 0.576 1.0 [/CIF]

CsDyCdTe3

Cmcm

orthorhombic

CsDyCdTe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form DyTe6 octahedra that share corners with two equivalent Dy(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Cd(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Cd(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form CdTe4 tetrahedra that share corners with two equivalent Cd(1)Te4 tetrahedra and edges with four equivalent Dy(1)Te6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Dy(1), and one Cd(1) atom. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), and two equivalent Cd(1) atoms.

CsDyCdTe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Both Cs(1)-Te(2) bond lengths are 3.95 Å. There are four shorter (4.01 Å) and two longer (4.20 Å) Cs(1)-Te(1) bond lengths. Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form DyTe6 octahedra that share corners with two equivalent Dy(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Cd(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Both Dy(1)-Te(2) bond lengths are 3.18 Å. All Dy(1)-Te(1) bond lengths are 3.13 Å. Cd(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form CdTe4 tetrahedra that share corners with two equivalent Cd(1)Te4 tetrahedra and edges with four equivalent Dy(1)Te6 octahedra. Both Cd(1)-Te(1) bond lengths are 2.82 Å. Both Cd(1)-Te(2) bond lengths are 2.89 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Dy(1), and one Cd(1) atom. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), and two equivalent Cd(1) atoms.

[CIF] data_CsDyCdTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.547 _cell_length_b 8.986 _cell_length_c 11.889 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 104.656 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDyCdTe3 _chemical_formula_sum 'Cs2 Dy2 Cd2 Te6' _cell_volume 469.983 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.751 0.502 0.250 1.0 Cs Cs1 1 0.249 0.498 0.750 1.0 Dy Dy2 1 0.000 0.000 0.500 1.0 Dy Dy3 1 0.000 0.000 0.000 1.0 Cd Cd4 1 0.463 0.926 0.250 1.0 Cd Cd5 1 0.537 0.074 0.750 1.0 Te Te6 1 0.620 0.240 0.546 1.0 Te Te7 1 0.380 0.760 0.454 1.0 Te Te8 1 0.380 0.760 0.046 1.0 Te Te9 1 0.620 0.240 0.954 1.0 Te Te10 1 0.065 0.130 0.250 1.0 Te Te11 1 0.935 0.870 0.750 1.0 [/CIF]

Gd3MoO7

P2_12_12_1

orthorhombic

Gd3MoO7 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Gd site, Gd(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(7) atoms. In the third Gd site, Gd(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Gd(3)O7 pentagonal bipyramids, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Gd(3)O7 pentagonal bipyramids, and edges with two equivalent Gd(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Gd(1), one Gd(2), one Gd(3), and one Mo(1) atom. In the second O site, O(6) is bonded to two equivalent Gd(1) and two equivalent Gd(3) atoms to form OGd4 tetrahedra that share corners with two equivalent O(2)Gd3Mo tetrahedra, corners with two equivalent O(7)Gd4 tetrahedra, corners with four equivalent O(6)Gd4 tetrahedra, corners with two equivalent O(4)Gd3Mo trigonal pyramids, an edgeedge with one O(2)Gd3Mo tetrahedra, an edgeedge with one O(7)Gd4 tetrahedra, and an edgeedge with one O(4)Gd3Mo trigonal pyramid. In the third O site, O(7) is bonded to two equivalent Gd(1) and two equivalent Gd(2) atoms to form OGd4 tetrahedra that share corners with two equivalent O(2)Gd3Mo tetrahedra, corners with two equivalent O(6)Gd4 tetrahedra, corners with four equivalent O(7)Gd4 tetrahedra, corners with two equivalent O(4)Gd3Mo trigonal pyramids, an edgeedge with one O(2)Gd3Mo tetrahedra, an edgeedge with one O(6)Gd4 tetrahedra, and an edgeedge with one O(4)Gd3Mo trigonal pyramid. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), and two equivalent Mo(1) atoms. In the fifth O site, O(2) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Mo(1) atom to form OGd3Mo tetrahedra that share corners with two equivalent O(6)Gd4 tetrahedra, corners with two equivalent O(7)Gd4 tetrahedra, an edgeedge with one O(6)Gd4 tetrahedra, an edgeedge with one O(7)Gd4 tetrahedra, and edges with two equivalent O(4)Gd3Mo trigonal pyramids. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Gd(2), one Gd(3), and one Mo(1) atom. In the seventh O site, O(4) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Mo(1) atom to form distorted OGd3Mo trigonal pyramids that share corners with two equivalent O(6)Gd4 tetrahedra, corners with two equivalent O(7)Gd4 tetrahedra, an edgeedge with one O(6)Gd4 tetrahedra, an edgeedge with one O(7)Gd4 tetrahedra, and edges with two equivalent O(2)Gd3Mo tetrahedra.

Gd3MoO7 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(6), and two equivalent O(7) atoms. The Gd(1)-O(2) bond length is 2.31 Å. The Gd(1)-O(4) bond length is 2.45 Å. The Gd(1)-O(5) bond length is 2.78 Å. There is one shorter (2.36 Å) and one longer (2.40 Å) Gd(1)-O(6) bond length. There is one shorter (2.34 Å) and one longer (2.36 Å) Gd(1)-O(7) bond length. In the second Gd site, Gd(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(7) atoms. The Gd(2)-O(1) bond length is 2.69 Å. The Gd(2)-O(2) bond length is 2.35 Å. The Gd(2)-O(3) bond length is 2.35 Å. The Gd(2)-O(4) bond length is 2.36 Å. The Gd(2)-O(5) bond length is 2.41 Å. There is one shorter (2.27 Å) and one longer (2.29 Å) Gd(2)-O(7) bond length. In the third Gd site, Gd(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Gd(3)O7 pentagonal bipyramids, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. The Gd(3)-O(1) bond length is 2.58 Å. The Gd(3)-O(2) bond length is 2.34 Å. The Gd(3)-O(3) bond length is 2.41 Å. The Gd(3)-O(4) bond length is 2.41 Å. The Gd(3)-O(5) bond length is 2.40 Å. There is one shorter (2.23 Å) and one longer (2.26 Å) Gd(3)-O(6) bond length. Mo(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Gd(3)O7 pentagonal bipyramids, and edges with two equivalent Gd(3)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. The Mo(1)-O(2) bond length is 2.08 Å. The Mo(1)-O(3) bond length is 1.88 Å. The Mo(1)-O(4) bond length is 1.99 Å. The Mo(1)-O(5) bond length is 1.93 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Mo(1)-O(1) bond length. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Gd(1), one Gd(2), one Gd(3), and one Mo(1) atom. In the second O site, O(6) is bonded to two equivalent Gd(1) and two equivalent Gd(3) atoms to form OGd4 tetrahedra that share corners with two equivalent O(2)Gd3Mo tetrahedra, corners with two equivalent O(7)Gd4 tetrahedra, corners with four equivalent O(6)Gd4 tetrahedra, corners with two equivalent O(4)Gd3Mo trigonal pyramids, an edgeedge with one O(2)Gd3Mo tetrahedra, an edgeedge with one O(7)Gd4 tetrahedra, and an edgeedge with one O(4)Gd3Mo trigonal pyramid. In the third O site, O(7) is bonded to two equivalent Gd(1) and two equivalent Gd(2) atoms to form OGd4 tetrahedra that share corners with two equivalent O(2)Gd3Mo tetrahedra, corners with two equivalent O(6)Gd4 tetrahedra, corners with four equivalent O(7)Gd4 tetrahedra, corners with two equivalent O(4)Gd3Mo trigonal pyramids, an edgeedge with one O(2)Gd3Mo tetrahedra, an edgeedge with one O(6)Gd4 tetrahedra, and an edgeedge with one O(4)Gd3Mo trigonal pyramid. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), and two equivalent Mo(1) atoms. In the fifth O site, O(2) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Mo(1) atom to form OGd3Mo tetrahedra that share corners with two equivalent O(6)Gd4 tetrahedra, corners with two equivalent O(7)Gd4 tetrahedra, an edgeedge with one O(6)Gd4 tetrahedra, an edgeedge with one O(7)Gd4 tetrahedra, and edges with two equivalent O(4)Gd3Mo trigonal pyramids. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Gd(2), one Gd(3), and one Mo(1) atom. In the seventh O site, O(4) is bonded to one Gd(1), one Gd(2), one Gd(3), and one Mo(1) atom to form distorted OGd3Mo trigonal pyramids that share corners with two equivalent O(6)Gd4 tetrahedra, corners with two equivalent O(7)Gd4 tetrahedra, an edgeedge with one O(6)Gd4 tetrahedra, an edgeedge with one O(7)Gd4 tetrahedra, and edges with two equivalent O(2)Gd3Mo tetrahedra.

[CIF] data_Gd3MoO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.469 _cell_length_b 7.480 _cell_length_c 10.589 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3MoO7 _chemical_formula_sum 'Gd12 Mo4 O28' _cell_volume 591.662 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.036 0.511 0.743 1.0 Gd Gd1 1 0.464 0.489 0.243 1.0 Gd Gd2 1 0.536 0.989 0.257 1.0 Gd Gd3 1 0.964 0.011 0.757 1.0 Gd Gd4 1 0.283 0.254 0.971 1.0 Gd Gd5 1 0.217 0.746 0.471 1.0 Gd Gd6 1 0.783 0.246 0.029 1.0 Gd Gd7 1 0.717 0.754 0.529 1.0 Gd Gd8 1 0.301 0.250 0.516 1.0 Gd Gd9 1 0.199 0.750 0.016 1.0 Gd Gd10 1 0.801 0.250 0.484 1.0 Gd Gd11 1 0.699 0.750 0.984 1.0 Mo Mo12 1 0.504 0.497 0.751 1.0 Mo Mo13 1 0.996 0.503 0.251 1.0 Mo Mo14 1 0.004 0.003 0.249 1.0 Mo Mo15 1 0.496 0.997 0.749 1.0 O O16 1 0.434 0.247 0.741 1.0 O O17 1 0.066 0.753 0.241 1.0 O O18 1 0.934 0.253 0.259 1.0 O O19 1 0.566 0.747 0.759 1.0 O O20 1 0.214 0.466 0.370 1.0 O O21 1 0.286 0.534 0.870 1.0 O O22 1 0.714 0.034 0.630 1.0 O O23 1 0.786 0.966 0.130 1.0 O O24 1 0.868 0.544 0.402 1.0 O O25 1 0.632 0.456 0.902 1.0 O O26 1 0.368 0.956 0.598 1.0 O O27 1 0.132 0.044 0.098 1.0 O O28 1 0.185 0.465 0.122 1.0 O O29 1 0.315 0.535 0.622 1.0 O O30 1 0.685 0.035 0.878 1.0 O O31 1 0.815 0.965 0.378 1.0 O O32 1 0.800 0.532 0.134 1.0 O O33 1 0.700 0.468 0.634 1.0 O O34 1 0.300 0.968 0.866 1.0 O O35 1 0.200 0.032 0.366 1.0 O O36 1 0.038 0.245 0.616 1.0 O O37 1 0.462 0.755 0.116 1.0 O O38 1 0.538 0.255 0.384 1.0 O O39 1 0.962 0.745 0.884 1.0 O O40 1 0.003 0.267 0.882 1.0 O O41 1 0.497 0.733 0.382 1.0 O O42 1 0.503 0.233 0.118 1.0 O O43 1 0.997 0.767 0.618 1.0 [/CIF]

BaFe6ZnO11

Cm

monoclinic

BaFe6ZnO11 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(15), one O(7), two equivalent O(13), two equivalent O(16), two equivalent O(8), and four equivalent O(14) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(13), one O(9), two equivalent O(10), two equivalent O(14), two equivalent O(15), and four equivalent O(16) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(13), one O(7), two equivalent O(14), and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded to one O(15), one O(9), two equivalent O(10), and two equivalent O(16) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(8)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(10)O4 tetrahedra, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Fe site, Fe(3) is bonded to one O(13), one O(15), two equivalent O(14), and two equivalent O(16) atoms to form FeO6 octahedra that share corners with three equivalent Fe(10)O4 tetrahedra, corners with three equivalent Fe(9)O4 tetrahedra, and a faceface with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, an edgeedge with one Fe(6)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(9)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(11), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share a cornercorner with one Fe(9)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(5)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Fe(10)O4 tetrahedra, a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the eighth Fe site, Fe(8) is bonded to one O(12), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Fe(10)O4 tetrahedra, a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(13), and two equivalent O(14) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-61°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(15), and two equivalent O(16) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-65°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Zn site, Zn(2) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(6), two equivalent Fe(5), and one Zn(2) atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one O(5)ZnFe3 tetrahedra, corners with three equivalent O(11)Fe4 tetrahedra, corners with two equivalent O(3)ZnFe3 trigonal pyramids, and edges with two equivalent O(8)BaFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(8), two equivalent Fe(7), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(5)ZnFe3 tetrahedra, a cornercorner with one O(3)ZnFe3 trigonal pyramid, and corners with three equivalent O(12)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(4), two equivalent Fe(5), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one O(5)ZnFe3 tetrahedra, corners with two equivalent O(8)BaFe3 tetrahedra, a cornercorner with one O(2)ZnFe3 trigonal pyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, and an edgeedge with one O(11)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Zn(1) atom. In the fifth O site, O(5) is bonded to one Fe(4), two equivalent Fe(7), and one Zn(2) atom to form distorted OZnFe3 tetrahedra that share a cornercorner with one O(1)ZnFe3 trigonal pyramid, a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(2)ZnFe3 trigonal pyramids, and an edgeedge with one O(12)Fe4 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(7), one Fe(8), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Fe(1), and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded to one Ba(1), one Fe(1), one Fe(5), and one Fe(6) atom to form distorted OBaFe3 tetrahedra that share a cornercorner with one O(8)BaFe3 tetrahedra, corners with two equivalent O(11)Fe4 tetrahedra, a cornercorner with one O(3)ZnFe3 trigonal pyramid, an edgeedge with one O(8)BaFe3 tetrahedra, and an edgeedge with one O(1)ZnFe3 trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), and two equivalent Fe(7) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded to one Fe(6), one Fe(9), and two equivalent Fe(5) atoms to form distorted OFe4 tetrahedra that share corners with four equivalent O(8)BaFe3 tetrahedra, corners with three equivalent O(1)ZnFe3 trigonal pyramids, and an edgeedge with one O(3)ZnFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Fe(10), one Fe(8), and two equivalent Fe(7) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom.

BaFe6ZnO11 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(15), one O(7), two equivalent O(13), two equivalent O(16), two equivalent O(8), and four equivalent O(14) atoms. The Ba(1)-O(15) bond length is 3.33 Å. The Ba(1)-O(7) bond length is 2.78 Å. Both Ba(1)-O(13) bond lengths are 2.96 Å. Both Ba(1)-O(16) bond lengths are 3.34 Å. Both Ba(1)-O(8) bond lengths are 2.73 Å. There are two shorter (2.95 Å) and two longer (2.97 Å) Ba(1)-O(14) bond lengths. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(13), one O(9), two equivalent O(10), two equivalent O(14), two equivalent O(15), and four equivalent O(16) atoms. The Ba(2)-O(13) bond length is 3.33 Å. The Ba(2)-O(9) bond length is 2.79 Å. Both Ba(2)-O(10) bond lengths are 2.73 Å. Both Ba(2)-O(14) bond lengths are 3.35 Å. Both Ba(2)-O(15) bond lengths are 2.96 Å. All Ba(2)-O(16) bond lengths are 2.96 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(13), one O(7), two equivalent O(14), and two equivalent O(8) atoms. The Fe(1)-O(13) bond length is 2.30 Å. The Fe(1)-O(7) bond length is 1.97 Å. Both Fe(1)-O(14) bond lengths are 2.29 Å. Both Fe(1)-O(8) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to one O(15), one O(9), two equivalent O(10), and two equivalent O(16) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(8)O6 octahedra, corners with four equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(10)O4 tetrahedra, and a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. The Fe(2)-O(15) bond length is 2.28 Å. The Fe(2)-O(9) bond length is 1.98 Å. Both Fe(2)-O(10) bond lengths are 1.93 Å. Both Fe(2)-O(16) bond lengths are 2.28 Å. In the third Fe site, Fe(3) is bonded to one O(13), one O(15), two equivalent O(14), and two equivalent O(16) atoms to form FeO6 octahedra that share corners with three equivalent Fe(10)O4 tetrahedra, corners with three equivalent Fe(9)O4 tetrahedra, and a faceface with one Fe(2)O6 octahedra. The Fe(3)-O(13) bond length is 2.05 Å. The Fe(3)-O(15) bond length is 2.07 Å. Both Fe(3)-O(14) bond lengths are 2.06 Å. Both Fe(3)-O(16) bond lengths are 2.05 Å. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, an edgeedge with one Fe(6)O6 octahedra, an edgeedge with one Fe(8)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(7)O6 octahedra. The Fe(4)-O(3) bond length is 2.03 Å. The Fe(4)-O(5) bond length is 2.08 Å. Both Fe(4)-O(4) bond lengths are 2.02 Å. Both Fe(4)-O(6) bond lengths are 2.01 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one Fe(9)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The Fe(5)-O(1) bond length is 1.99 Å. The Fe(5)-O(11) bond length is 2.01 Å. The Fe(5)-O(3) bond length is 1.97 Å. The Fe(5)-O(4) bond length is 1.97 Å. The Fe(5)-O(7) bond length is 1.96 Å. The Fe(5)-O(8) bond length is 1.96 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(11), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share a cornercorner with one Fe(9)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(5)O6 octahedra. The Fe(6)-O(1) bond length is 1.92 Å. The Fe(6)-O(11) bond length is 1.96 Å. Both Fe(6)-O(4) bond lengths are 2.08 Å. Both Fe(6)-O(8) bond lengths are 2.02 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Fe(10)O4 tetrahedra, a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(7)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. The Fe(7)-O(10) bond length is 2.07 Å. The Fe(7)-O(12) bond length is 2.02 Å. The Fe(7)-O(2) bond length is 1.99 Å. The Fe(7)-O(5) bond length is 1.98 Å. The Fe(7)-O(6) bond length is 2.10 Å. The Fe(7)-O(9) bond length is 1.95 Å. In the eighth Fe site, Fe(8) is bonded to one O(12), one O(2), two equivalent O(10), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Fe(10)O4 tetrahedra, a cornercorner with one Zn(1)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, and edges with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Fe(8)-O(12) bond length is 1.99 Å. The Fe(8)-O(2) bond length is 1.98 Å. Both Fe(8)-O(10) bond lengths are 1.97 Å. Both Fe(8)-O(6) bond lengths are 1.97 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(13), and two equivalent O(14) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-61°. The Fe(9)-O(11) bond length is 1.91 Å. The Fe(9)-O(13) bond length is 1.90 Å. Both Fe(9)-O(14) bond lengths are 1.91 Å. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(15), and two equivalent O(16) atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-65°. The Fe(10)-O(12) bond length is 1.90 Å. The Fe(10)-O(15) bond length is 1.91 Å. Both Fe(10)-O(16) bond lengths are 1.91 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share a cornercorner with one Fe(8)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with two equivalent Fe(7)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Zn(1)-O(2) bond length is 2.03 Å. The Zn(1)-O(3) bond length is 1.98 Å. Both Zn(1)-O(4) bond lengths are 1.97 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form ZnO4 tetrahedra that share a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent Fe(8)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Zn(2)-O(1) bond length is 2.06 Å. The Zn(2)-O(5) bond length is 1.99 Å. Both Zn(2)-O(6) bond lengths are 1.96 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(6), two equivalent Fe(5), and one Zn(2) atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one O(5)ZnFe3 tetrahedra, corners with three equivalent O(11)Fe4 tetrahedra, corners with two equivalent O(3)ZnFe3 trigonal pyramids, and edges with two equivalent O(8)BaFe3 tetrahedra. In the second O site, O(2) is bonded to one Fe(8), two equivalent Fe(7), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share corners with two equivalent O(5)ZnFe3 tetrahedra, a cornercorner with one O(3)ZnFe3 trigonal pyramid, and corners with three equivalent O(12)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(4), two equivalent Fe(5), and one Zn(1) atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one O(5)ZnFe3 tetrahedra, corners with two equivalent O(8)BaFe3 tetrahedra, a cornercorner with one O(2)ZnFe3 trigonal pyramid, corners with two equivalent O(1)ZnFe3 trigonal pyramids, and an edgeedge with one O(11)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Zn(1) atom. In the fifth O site, O(5) is bonded to one Fe(4), two equivalent Fe(7), and one Zn(2) atom to form distorted OZnFe3 tetrahedra that share a cornercorner with one O(1)ZnFe3 trigonal pyramid, a cornercorner with one O(3)ZnFe3 trigonal pyramid, corners with two equivalent O(2)ZnFe3 trigonal pyramids, and an edgeedge with one O(12)Fe4 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(7), one Fe(8), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Fe(1), and two equivalent Fe(5) atoms. In the eighth O site, O(8) is bonded to one Ba(1), one Fe(1), one Fe(5), and one Fe(6) atom to form distorted OBaFe3 tetrahedra that share a cornercorner with one O(8)BaFe3 tetrahedra, corners with two equivalent O(11)Fe4 tetrahedra, a cornercorner with one O(3)ZnFe3 trigonal pyramid, an edgeedge with one O(8)BaFe3 tetrahedra, and an edgeedge with one O(1)ZnFe3 trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), and two equivalent Fe(7) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ba(2), one Fe(2), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded to one Fe(6), one Fe(9), and two equivalent Fe(5) atoms to form distorted OFe4 tetrahedra that share corners with four equivalent O(8)BaFe3 tetrahedra, corners with three equivalent O(1)ZnFe3 trigonal pyramids, and an edgeedge with one O(3)ZnFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Fe(10), one Fe(8), and two equivalent Fe(7) atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(2), one Fe(10), one Fe(2), and one Fe(3) atom.

[CIF] data_BaZnFe6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.896 _cell_length_b 5.896 _cell_length_c 14.955 _cell_angle_alpha 78.937 _cell_angle_beta 78.937 _cell_angle_gamma 59.976 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnFe6O11 _chemical_formula_sum 'Ba2 Zn2 Fe12 O22' _cell_volume 438.888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.297 0.297 0.105 1.0 Ba Ba1 1 0.699 0.699 0.896 1.0 Zn Zn2 1 0.848 0.848 0.456 1.0 Zn Zn3 1 0.155 0.155 0.542 1.0 Fe Fe4 1 0.932 0.932 0.201 1.0 Fe Fe5 1 0.065 0.065 0.801 1.0 Fe Fe6 1 0.999 0.999 0.001 1.0 Fe Fe7 1 0.507 0.507 0.499 1.0 Fe Fe8 1 0.388 0.892 0.331 1.0 Fe Fe9 1 0.892 0.388 0.331 1.0 Fe Fe10 1 0.386 0.386 0.331 1.0 Fe Fe11 1 0.612 0.106 0.668 1.0 Fe Fe12 1 0.106 0.612 0.668 1.0 Fe Fe13 1 0.612 0.612 0.668 1.0 Fe Fe14 1 0.623 0.623 0.132 1.0 Fe Fe15 1 0.377 0.377 0.869 1.0 O O16 1 0.204 0.204 0.401 1.0 O O17 1 0.799 0.799 0.596 1.0 O O18 1 0.685 0.685 0.405 1.0 O O19 1 0.692 0.227 0.412 1.0 O O20 1 0.227 0.692 0.412 1.0 O O21 1 0.321 0.321 0.591 1.0 O O22 1 0.330 0.779 0.587 1.0 O O23 1 0.779 0.330 0.587 1.0 O O24 1 0.087 0.087 0.259 1.0 O O25 1 0.079 0.567 0.255 1.0 O O26 1 0.567 0.079 0.255 1.0 O O27 1 0.910 0.910 0.741 1.0 O O28 1 0.902 0.427 0.746 1.0 O O29 1 0.427 0.902 0.746 1.0 O O30 1 0.574 0.574 0.263 1.0 O O31 1 0.423 0.423 0.739 1.0 O O32 1 0.813 0.813 0.088 1.0 O O33 1 0.813 0.284 0.089 1.0 O O34 1 0.284 0.813 0.089 1.0 O O35 1 0.186 0.186 0.911 1.0 O O36 1 0.183 0.715 0.912 1.0 O O37 1 0.715 0.183 0.912 1.0 [/CIF]

Pd3Bi

Pmma

orthorhombic

Pd3Bi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmma space group. There are nine inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), two equivalent Bi(1), and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. In the second Pd site, Pd(1) is bonded to two equivalent Pd(1); two equivalent Pd(2); two equivalent Pd(3); two Pd(4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. In the third Pd site, Pd(1) is bonded to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), two equivalent Bi(1), and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. In the fourth Pd site, Pd(1) is bonded to two equivalent Pd(1); two equivalent Pd(2); two equivalent Pd(3); two Pd(4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. In the fifth Pd site, Pd(2) is bonded to four Pd(1,1,1,1); four Pd(4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with two equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with eight Pd(4,4)Bi4Pd8 cuboctahedra; corners with eight equivalent Bi(2)Pd12 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(1)Pd12 cuboctahedra. In the sixth Pd site, Pd(3) is bonded to four Pd(1,1); four Pd(4,4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(3)Bi4Pd8 cuboctahedra; corners with eight equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with eight Pd(4,4,4)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with four Pd(1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with four Pd(4,4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(2)Pd12 cuboctahedra. In the seventh Pd site, Pd(4) is bonded to two Pd(1,1); two equivalent Pd(2); two equivalent Pd(3); two equivalent Pd(4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with four equivalent Bi(2)Pd12 cuboctahedra; corners with ten Pd(4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra. In the eighth Pd site, Pd(4) is bonded to two Pd(1,1); two equivalent Pd(2); two equivalent Pd(3); two equivalent Pd(4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with four equivalent Bi(2)Pd12 cuboctahedra; corners with ten Pd(4,4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra. In the ninth Pd site, Pd(4) is bonded to two Pd(1,1); two equivalent Pd(2); two equivalent Pd(3); two equivalent Pd(4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with four equivalent Bi(2)Pd12 cuboctahedra; corners with ten Pd(4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent Pd(2); two equivalent Pd(3); four Pd(1,1); and four Pd(4,4,4) atoms to form BiPd12 cuboctahedra that share corners with four equivalent Bi(1)Pd12 cuboctahedra; corners with eight equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with eight Pd(4,4,4)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with four Pd(1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with four Pd(4,4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(2)Pd12 cuboctahedra. In the second Bi site, Bi(2) is bonded to two equivalent Pd(2); two equivalent Pd(3); four Pd(1,1,1,1); and four Pd(4,4) atoms to form BiPd12 cuboctahedra that share corners with two equivalent Bi(2)Pd12 cuboctahedra; corners with eight equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with eight Pd(4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(1)Pd12 cuboctahedra.

Pd3Bi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmma space group. There are nine inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), two equivalent Bi(1), and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. There is one shorter (2.90 Å) and one longer (2.91 Å) Pd(1)-Pd(1) bond length. Both Pd(1)-Pd(2) bond lengths are 2.89 Å. There is one shorter (2.85 Å) and one longer (2.97 Å) Pd(1)-Pd(3) bond length. Both Pd(1)-Pd(4) bond lengths are 2.92 Å. There is one shorter (2.86 Å) and one longer (2.96 Å) Pd(1)-Bi(1) bond length. Both Pd(1)-Bi(2) bond lengths are 2.90 Å. In the second Pd site, Pd(1) is bonded to two equivalent Pd(1); two equivalent Pd(2); two equivalent Pd(3); two Pd(4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. Both Pd(1)-Pd(2) bond lengths are 2.89 Å. There is one shorter (2.85 Å) and one longer (2.97 Å) Pd(1)-Pd(3) bond length. Both Pd(1)-Pd(4,4) bond lengths are 2.92 Å. There is one shorter (2.86 Å) and one longer (2.96 Å) Pd(1)-Bi(1) bond length. Both Pd(1)-Bi(2) bond lengths are 2.90 Å. In the third Pd site, Pd(1) is bonded to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(3), two equivalent Pd(4), two equivalent Bi(1), and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. There is one shorter (2.90 Å) and one longer (2.91 Å) Pd(1)-Pd(1) bond length. Both Pd(1)-Pd(2) bond lengths are 2.89 Å. There is one shorter (2.85 Å) and one longer (2.97 Å) Pd(1)-Pd(3) bond length. Both Pd(1)-Pd(4) bond lengths are 2.92 Å. There is one shorter (2.86 Å) and one longer (2.96 Å) Pd(1)-Bi(1) bond length. Both Pd(1)-Bi(2) bond lengths are 2.90 Å. In the fourth Pd site, Pd(1) is bonded to two equivalent Pd(1); two equivalent Pd(2); two equivalent Pd(3); two Pd(4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; faces with two equivalent Pd(1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; and faces with eight Pd(4,4,4)Bi4Pd8 cuboctahedra. Both Pd(1)-Pd(2) bond lengths are 2.89 Å. There is one shorter (2.85 Å) and one longer (2.97 Å) Pd(1)-Pd(3) bond length. Both Pd(1)-Pd(4,4) bond lengths are 2.92 Å. There is one shorter (2.86 Å) and one longer (2.96 Å) Pd(1)-Bi(1) bond length. Both Pd(1)-Bi(2) bond lengths are 2.90 Å. In the fifth Pd site, Pd(2) is bonded to four Pd(1,1,1,1); four Pd(4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with two equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with eight Pd(4,4)Bi4Pd8 cuboctahedra; corners with eight equivalent Bi(2)Pd12 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(1)Pd12 cuboctahedra. All Pd(2)-Pd(4,4) bond lengths are 2.91 Å. Both Pd(2)-Bi(1) bond lengths are 2.95 Å. Both Pd(2)-Bi(2) bond lengths are 2.90 Å. In the sixth Pd site, Pd(3) is bonded to four Pd(1,1); four Pd(4,4,4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(3)Bi4Pd8 cuboctahedra; corners with eight equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with eight Pd(4,4,4)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with four Pd(1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with four Pd(4,4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(2)Pd12 cuboctahedra. All Pd(3)-Pd(4,4,4) bond lengths are 2.88 Å. Both Pd(3)-Bi(1) bond lengths are 2.90 Å. Both Pd(3)-Bi(2) bond lengths are 2.95 Å. In the seventh Pd site, Pd(4) is bonded to two Pd(1,1); two equivalent Pd(2); two equivalent Pd(3); two equivalent Pd(4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with four equivalent Bi(2)Pd12 cuboctahedra; corners with ten Pd(4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra. There is one shorter (2.89 Å) and one longer (2.91 Å) Pd(4)-Pd(4) bond length. Both Pd(4)-Bi(1) bond lengths are 2.88 Å. Both Pd(4)-Bi(2) bond lengths are 2.91 Å. In the eighth Pd site, Pd(4) is bonded to two Pd(1,1); two equivalent Pd(2); two equivalent Pd(3); two equivalent Pd(4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with four equivalent Bi(2)Pd12 cuboctahedra; corners with ten Pd(4,4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra. There is one shorter (2.89 Å) and one longer (2.91 Å) Pd(4)-Pd(4) bond length. Both Pd(4)-Bi(1) bond lengths are 2.88 Å. Both Pd(4)-Bi(2) bond lengths are 2.91 Å. In the ninth Pd site, Pd(4) is bonded to two Pd(1,1); two equivalent Pd(2); two equivalent Pd(3); two equivalent Pd(4); two equivalent Bi(1); and two equivalent Bi(2) atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with four equivalent Bi(2)Pd12 cuboctahedra; corners with ten Pd(4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(2)Bi4Pd8 cuboctahedra; edges with two equivalent Pd(4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(1,1)Bi4Pd8 cuboctahedra; edges with four equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(1)Pd12 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra. Both Pd(4)-Pd(2) bond lengths are 2.91 Å. Both Pd(4)-Bi(1) bond lengths are 2.88 Å. Both Pd(4)-Bi(2) bond lengths are 2.91 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent Pd(2); two equivalent Pd(3); four Pd(1,1); and four Pd(4,4,4) atoms to form BiPd12 cuboctahedra that share corners with four equivalent Bi(1)Pd12 cuboctahedra; corners with eight equivalent Pd(3)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with four equivalent Bi(2)Pd12 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; edges with eight Pd(4,4,4)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with four Pd(1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with four Pd(4,4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(2)Pd12 cuboctahedra. In the second Bi site, Bi(2) is bonded to two equivalent Pd(2); two equivalent Pd(3); four Pd(1,1,1,1); and four Pd(4,4) atoms to form BiPd12 cuboctahedra that share corners with two equivalent Bi(2)Pd12 cuboctahedra; corners with eight equivalent Pd(2)Bi4Pd8 cuboctahedra; corners with eight Pd(4,4)Bi4Pd8 cuboctahedra; edges with two equivalent Bi(2)Pd12 cuboctahedra; edges with four Pd(4,4)Bi4Pd8 cuboctahedra; edges with four equivalent Bi(1)Pd12 cuboctahedra; edges with eight Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with two equivalent Pd(2)Bi4Pd8 cuboctahedra; faces with two equivalent Bi(2)Pd12 cuboctahedra; faces with four Pd(1,1,1,1)Bi4Pd8 cuboctahedra; faces with four equivalent Pd(3)Bi4Pd8 cuboctahedra; faces with four Pd(4,4)Bi4Pd8 cuboctahedra; and faces with four equivalent Bi(1)Pd12 cuboctahedra.

[CIF] data_BiPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.048 _cell_length_b 5.804 _cell_length_c 9.467 _cell_angle_alpha 90.000 _cell_angle_beta 89.999 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPd3 _chemical_formula_sum 'Bi4 Pd12' _cell_volume 277.337 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.151 0.500 0.250 1.0 Bi Bi1 1 0.849 0.500 0.750 1.0 Bi Bi2 1 0.500 0.000 0.500 1.0 Bi Bi3 1 0.500 0.000 1.000 1.0 Pd Pd4 1 0.663 0.251 0.250 1.0 Pd Pd5 1 0.663 0.749 0.250 1.0 Pd Pd6 1 0.337 0.251 0.750 1.0 Pd Pd7 1 0.337 0.749 0.750 1.0 Pd Pd8 1 0.500 0.500 0.000 1.0 Pd Pd9 1 0.500 0.500 0.500 1.0 Pd Pd10 1 0.850 0.000 0.750 1.0 Pd Pd11 1 0.150 0.000 0.250 1.0 Pd Pd12 1 0.000 0.749 0.000 1.0 Pd Pd13 1 0.000 0.251 0.500 1.0 Pd Pd14 1 0.000 0.251 0.000 1.0 Pd Pd15 1 0.000 0.749 0.500 1.0 [/CIF]

Li4Cr3AlO8

P-1

triclinic

Li4Cr3AlO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Al(1) atom to form OLi3AlCr2 octahedra that share a cornercorner with one O(2)Li3AlCr2 octahedra, a cornercorner with one O(3)Li3Cr3 octahedra, corners with two equivalent O(1)Li3AlCr2 octahedra, corners with two equivalent O(4)Li3AlCr2 octahedra, an edgeedge with one O(1)Li3AlCr2 octahedra, edges with three equivalent O(4)Li3AlCr2 octahedra, edges with four equivalent O(2)Li3AlCr2 octahedra, and edges with four equivalent O(3)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Al(1) atom to form OLi3AlCr2 octahedra that share a cornercorner with one O(1)Li3AlCr2 octahedra, a cornercorner with one O(4)Li3AlCr2 octahedra, corners with two equivalent O(2)Li3AlCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, an edgeedge with one O(2)Li3AlCr2 octahedra, edges with three equivalent O(3)Li3Cr3 octahedra, edges with four equivalent O(1)Li3AlCr2 octahedra, and edges with four equivalent O(4)Li3AlCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share a cornercorner with one O(1)Li3AlCr2 octahedra, a cornercorner with one O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3AlCr2 octahedra, corners with two equivalent O(4)Li3AlCr2 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with three equivalent O(2)Li3AlCr2 octahedra, edges with three equivalent O(4)Li3AlCr2 octahedra, and edges with four equivalent O(1)Li3AlCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(2), and one Al(1) atom to form OLi3AlCr2 octahedra that share a cornercorner with one O(2)Li3AlCr2 octahedra, a cornercorner with one O(4)Li3AlCr2 octahedra, corners with two equivalent O(1)Li3AlCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3AlCr2 octahedra, edges with three equivalent O(1)Li3AlCr2 octahedra, edges with three equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3AlCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

Li4Cr3AlO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(3) bond length is 2.16 Å. Both Li(1)-O(2) bond lengths are 2.14 Å. There is one shorter (2.13 Å) and one longer (2.23 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Li(2)-O(2) bond length is 2.22 Å. The Li(2)-O(4) bond length is 2.13 Å. There is one shorter (2.13 Å) and one longer (2.22 Å) Li(2)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.16 Å) Li(2)-O(3) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Both Cr(1)-O(1) bond lengths are 2.03 Å. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 2.03 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Cr(2)-O(1) bond length is 2.03 Å. The Cr(2)-O(2) bond length is 2.03 Å. Both Cr(2)-O(3) bond lengths are 2.03 Å. Both Cr(2)-O(4) bond lengths are 2.03 Å. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Al(1)-O(1) bond lengths are 1.95 Å. Both Al(1)-O(2) bond lengths are 1.94 Å. Both Al(1)-O(4) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Al(1) atom to form OLi3AlCr2 octahedra that share a cornercorner with one O(2)Li3AlCr2 octahedra, a cornercorner with one O(3)Li3Cr3 octahedra, corners with two equivalent O(1)Li3AlCr2 octahedra, corners with two equivalent O(4)Li3AlCr2 octahedra, an edgeedge with one O(1)Li3AlCr2 octahedra, edges with three equivalent O(4)Li3AlCr2 octahedra, edges with four equivalent O(2)Li3AlCr2 octahedra, and edges with four equivalent O(3)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Al(1) atom to form OLi3AlCr2 octahedra that share a cornercorner with one O(1)Li3AlCr2 octahedra, a cornercorner with one O(4)Li3AlCr2 octahedra, corners with two equivalent O(2)Li3AlCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, an edgeedge with one O(2)Li3AlCr2 octahedra, edges with three equivalent O(3)Li3Cr3 octahedra, edges with four equivalent O(1)Li3AlCr2 octahedra, and edges with four equivalent O(4)Li3AlCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share a cornercorner with one O(1)Li3AlCr2 octahedra, a cornercorner with one O(3)Li3Cr3 octahedra, corners with two equivalent O(2)Li3AlCr2 octahedra, corners with two equivalent O(4)Li3AlCr2 octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, edges with three equivalent O(2)Li3AlCr2 octahedra, edges with three equivalent O(4)Li3AlCr2 octahedra, and edges with four equivalent O(1)Li3AlCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(2), and one Al(1) atom to form OLi3AlCr2 octahedra that share a cornercorner with one O(2)Li3AlCr2 octahedra, a cornercorner with one O(4)Li3AlCr2 octahedra, corners with two equivalent O(1)Li3AlCr2 octahedra, corners with two equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(4)Li3AlCr2 octahedra, edges with three equivalent O(1)Li3AlCr2 octahedra, edges with three equivalent O(3)Li3Cr3 octahedra, and edges with four equivalent O(2)Li3AlCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

[CIF] data_Li4AlCr3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.066 _cell_length_b 5.147 _cell_length_c 5.864 _cell_angle_alpha 106.556 _cell_angle_beta 90.018 _cell_angle_gamma 99.426 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4AlCr3O8 _chemical_formula_sum 'Li4 Al1 Cr3 O8' _cell_volume 144.419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.750 0.500 0.125 1.0 Cr Cr1 1 0.750 0.500 0.625 1.0 Cr Cr2 1 0.250 0.499 0.877 1.0 Cr Cr3 1 0.250 0.501 0.373 1.0 Li Li4 1 0.998 1.000 0.001 1.0 Li Li5 1 0.502 0.000 0.249 1.0 Li Li6 1 0.501 0.001 0.752 1.0 Li Li7 1 0.999 0.999 0.498 1.0 O O8 1 0.873 0.278 0.829 1.0 O O9 1 0.627 0.722 0.421 1.0 O O10 1 0.626 0.719 0.940 1.0 O O11 1 0.874 0.281 0.310 1.0 O O12 1 0.376 0.272 0.568 1.0 O O13 1 0.124 0.728 0.682 1.0 O O14 1 0.394 0.278 0.070 1.0 O O15 1 0.106 0.722 0.180 1.0 [/CIF]

LaNb3O9

Cm

monoclinic

LaNb3O9 crystallizes in the monoclinic Cm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one O(1), one O(3), two equivalent O(10), two equivalent O(2), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form LaO12 cuboctahedra that share a cornercorner with one La(2)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, a faceface with one Nb(1)O6 octahedra, a faceface with one Nb(3)O6 octahedra, a faceface with one Nb(5)O6 octahedra, a faceface with one Nb(6)O6 octahedra, faces with two equivalent Nb(2)O6 octahedra, and faces with two equivalent Nb(4)O6 octahedra. In the second La site, La(2) is bonded to one O(1), one O(4), two equivalent O(10), two equivalent O(12), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms to form LaO12 cuboctahedra that share a cornercorner with one La(1)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, a faceface with one Nb(1)O6 octahedra, a faceface with one Nb(2)O6 octahedra, a faceface with one Nb(4)O6 octahedra, a faceface with one Nb(6)O6 octahedra, faces with two equivalent Nb(3)O6 octahedra, and faces with two equivalent Nb(5)O6 octahedra. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(6), two equivalent O(12), and two equivalent O(8) atoms to form NbO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Nb(6)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and a faceface with one La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the second Nb site, Nb(2) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(7) atoms to form NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, a faceface with one La(2)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the third Nb site, Nb(3) is bonded to one O(3), one O(5), two equivalent O(7), and two equivalent O(9) atoms to form NbO6 octahedra that share a cornercorner with one Nb(4)O6 octahedra, a cornercorner with one Nb(5)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the fourth Nb site, Nb(4) is bonded to one O(4), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form NbO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, a faceface with one La(2)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-18°. In the fifth Nb site, Nb(5) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form distorted NbO6 octahedra that share a cornercorner with one Nb(3)O6 octahedra, a cornercorner with one Nb(6)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the sixth Nb site, Nb(6) is bonded to one O(1), one O(11), two equivalent O(2), and two equivalent O(9) atoms to form NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(5)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and a faceface with one La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one La(1), one La(2), one Nb(1), and one Nb(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one La(1), one Nb(2), and one Nb(6) atom. In the third O site, O(3) is bonded to one La(1), two equivalent La(2), one Nb(3), and one Nb(5) atom to form a mixture of distorted corner and edge-sharing OLa3Nb2 square pyramids. In the fourth O site, O(4) is bonded to one La(2), two equivalent La(1), one Nb(2), and one Nb(4) atom to form a mixture of distorted corner and edge-sharing OLa3Nb2 square pyramids. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one La(1), one La(2), one Nb(2), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one La(1), one Nb(1), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one La(2), one Nb(3), and one Nb(6) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one La(1), one La(2), one Nb(4), and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Nb(5) and one Nb(6) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one La(2), one Nb(1), and one Nb(5) atom.

LaNb3O9 crystallizes in the monoclinic Cm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one O(1), one O(3), two equivalent O(10), two equivalent O(2), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form LaO12 cuboctahedra that share a cornercorner with one La(2)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, a faceface with one Nb(1)O6 octahedra, a faceface with one Nb(3)O6 octahedra, a faceface with one Nb(5)O6 octahedra, a faceface with one Nb(6)O6 octahedra, faces with two equivalent Nb(2)O6 octahedra, and faces with two equivalent Nb(4)O6 octahedra. The La(1)-O(1) bond length is 2.88 Å. The La(1)-O(3) bond length is 2.60 Å. Both La(1)-O(10) bond lengths are 2.64 Å. Both La(1)-O(2) bond lengths are 2.69 Å. Both La(1)-O(4) bond lengths are 2.81 Å. Both La(1)-O(7) bond lengths are 2.66 Å. Both La(1)-O(8) bond lengths are 2.69 Å. In the second La site, La(2) is bonded to one O(1), one O(4), two equivalent O(10), two equivalent O(12), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms to form LaO12 cuboctahedra that share a cornercorner with one La(1)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, a faceface with one Nb(1)O6 octahedra, a faceface with one Nb(2)O6 octahedra, a faceface with one Nb(4)O6 octahedra, a faceface with one Nb(6)O6 octahedra, faces with two equivalent Nb(3)O6 octahedra, and faces with two equivalent Nb(5)O6 octahedra. The La(2)-O(1) bond length is 2.86 Å. The La(2)-O(4) bond length is 2.66 Å. Both La(2)-O(10) bond lengths are 2.67 Å. Both La(2)-O(12) bond lengths are 2.67 Å. Both La(2)-O(3) bond lengths are 2.81 Å. Both La(2)-O(7) bond lengths are 2.67 Å. Both La(2)-O(9) bond lengths are 2.68 Å. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(6), two equivalent O(12), and two equivalent O(8) atoms to form NbO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Nb(6)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and a faceface with one La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-15°. The Nb(1)-O(1) bond length is 2.03 Å. The Nb(1)-O(6) bond length is 1.97 Å. Both Nb(1)-O(12) bond lengths are 1.99 Å. Both Nb(1)-O(8) bond lengths are 2.00 Å. In the second Nb site, Nb(2) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(7) atoms to form NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, a faceface with one La(2)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. The Nb(2)-O(4) bond length is 2.15 Å. The Nb(2)-O(6) bond length is 1.92 Å. Both Nb(2)-O(2) bond lengths are 2.00 Å. Both Nb(2)-O(7) bond lengths are 1.99 Å. In the third Nb site, Nb(3) is bonded to one O(3), one O(5), two equivalent O(7), and two equivalent O(9) atoms to form NbO6 octahedra that share a cornercorner with one Nb(4)O6 octahedra, a cornercorner with one Nb(5)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(6)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. The Nb(3)-O(3) bond length is 2.07 Å. The Nb(3)-O(5) bond length is 1.95 Å. Both Nb(3)-O(7) bond lengths are 2.12 Å. Both Nb(3)-O(9) bond lengths are 1.94 Å. In the fourth Nb site, Nb(4) is bonded to one O(4), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form NbO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(5)O6 octahedra, a faceface with one La(2)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-18°. The Nb(4)-O(4) bond length is 2.09 Å. The Nb(4)-O(5) bond length is 1.93 Å. Both Nb(4)-O(10) bond lengths are 2.09 Å. Both Nb(4)-O(8) bond lengths are 1.96 Å. In the fifth Nb site, Nb(5) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form distorted NbO6 octahedra that share a cornercorner with one Nb(3)O6 octahedra, a cornercorner with one Nb(6)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-18°. The Nb(5)-O(11) bond length is 1.89 Å. The Nb(5)-O(3) bond length is 2.17 Å. Both Nb(5)-O(10) bond lengths are 2.03 Å. Both Nb(5)-O(12) bond lengths are 1.98 Å. In the sixth Nb site, Nb(6) is bonded to one O(1), one O(11), two equivalent O(2), and two equivalent O(9) atoms to form NbO6 octahedra that share a cornercorner with one Nb(1)O6 octahedra, a cornercorner with one Nb(5)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, a faceface with one La(1)O12 cuboctahedra, and a faceface with one La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-13°. The Nb(6)-O(1) bond length is 2.00 Å. The Nb(6)-O(11) bond length is 2.00 Å. Both Nb(6)-O(2) bond lengths are 1.95 Å. Both Nb(6)-O(9) bond lengths are 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one La(1), one La(2), one Nb(1), and one Nb(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one La(1), one Nb(2), and one Nb(6) atom. In the third O site, O(3) is bonded to one La(1), two equivalent La(2), one Nb(3), and one Nb(5) atom to form a mixture of distorted corner and edge-sharing OLa3Nb2 square pyramids. In the fourth O site, O(4) is bonded to one La(2), two equivalent La(1), one Nb(2), and one Nb(4) atom to form a mixture of distorted corner and edge-sharing OLa3Nb2 square pyramids. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one La(1), one La(2), one Nb(2), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one La(1), one Nb(1), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one La(2), one Nb(3), and one Nb(6) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one La(1), one La(2), one Nb(4), and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Nb(5) and one Nb(6) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one La(2), one Nb(1), and one Nb(5) atom.

[CIF] data_LaNb3O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.904 _cell_length_b 8.904 _cell_length_c 9.817 _cell_angle_alpha 57.009 _cell_angle_beta 57.009 _cell_angle_gamma 36.818 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb3O9 _chemical_formula_sum 'La2 Nb6 O18' _cell_volume 381.948 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.334 0.334 0.999 1.0 La La1 1 0.673 0.673 0.998 1.0 Nb Nb2 1 0.589 0.589 0.747 1.0 Nb Nb3 1 0.750 0.750 0.264 1.0 Nb Nb4 1 0.079 0.079 0.257 1.0 Nb Nb5 1 0.929 0.929 0.739 1.0 Nb Nb6 1 0.257 0.257 0.732 1.0 Nb Nb7 1 0.418 0.418 0.248 1.0 O O8 1 0.504 0.504 1.000 1.0 O O9 1 0.579 0.102 0.230 1.0 O O10 1 0.102 0.579 0.230 1.0 O O11 1 0.179 0.179 0.001 1.0 O O12 1 0.831 0.831 0.998 1.0 O O13 1 0.005 0.005 0.499 1.0 O O14 1 0.669 0.669 0.502 1.0 O O15 1 0.924 0.436 0.224 1.0 O O16 1 0.730 0.259 0.767 1.0 O O17 1 0.750 0.278 0.232 1.0 O O18 1 0.259 0.730 0.767 1.0 O O19 1 0.436 0.924 0.224 1.0 O O20 1 0.574 0.083 0.775 1.0 O O21 1 0.339 0.339 0.497 1.0 O O22 1 0.083 0.574 0.775 1.0 O O23 1 0.278 0.750 0.232 1.0 O O24 1 0.907 0.428 0.769 1.0 O O25 1 0.428 0.907 0.769 1.0 [/CIF]

CaSbF6

R-3

trigonal

CaSbF6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Sb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. Sb(1) is bonded to six equivalent F(1) atoms to form SbF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Sb(1) atom.

CaSbF6 crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent F(1) atoms to form CaF6 octahedra that share corners with six equivalent Sb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ca(1)-F(1) bond lengths are 2.29 Å. Sb(1) is bonded to six equivalent F(1) atoms to form SbF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sb(1)-F(1) bond lengths are 2.05 Å. F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Sb(1) atom.

[CIF] data_CaSbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.016 _cell_length_b 6.016 _cell_length_c 6.016 _cell_angle_alpha 57.894 _cell_angle_beta 57.894 _cell_angle_gamma 57.894 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSbF6 _chemical_formula_sum 'Ca1 Sb1 F6' _cell_volume 146.548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.500 0.500 1.0 Sb Sb1 1 0.000 0.000 0.000 1.0 F F2 1 0.666 0.862 0.234 1.0 F F3 1 0.862 0.234 0.666 1.0 F F4 1 0.766 0.334 0.138 1.0 F F5 1 0.138 0.766 0.334 1.0 F F6 1 0.334 0.138 0.766 1.0 F F7 1 0.234 0.666 0.862 1.0 [/CIF]

U2Zn17

C2/m

monoclinic

U2Zn17 is Indium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve 7440-66-6 atoms, two U2Zn5 clusters, and four zinc molecules. In each U2Zn5 cluster, U(1) is bonded in a bent 150 degrees geometry to one Zn(3) and one Zn(6) atom. There are three inequivalent Zn sites. In the first Zn site, Zn(3) is bonded in a linear geometry to two equivalent U(1) atoms. In the second Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(6) atom. In the third Zn site, Zn(6) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Zn(1) atom.

U2Zn17 is Indium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve 7440-66-6 atoms, two U2Zn5 clusters, and four zinc molecules. In each U2Zn5 cluster, U(1) is bonded in a bent 150 degrees geometry to one Zn(3) and one Zn(6) atom. The U(1)-Zn(3) bond length is 2.90 Å. The U(1)-Zn(6) bond length is 3.16 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(3) is bonded in a linear geometry to two equivalent U(1) atoms. In the second Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(6) atom. The Zn(1)-Zn(6) bond length is 2.86 Å. In the third Zn site, Zn(6) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Zn(1) atom.

[CIF] data_U2Zn17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.604 _cell_length_b 18.604 _cell_length_c 12.685 _cell_angle_alpha 81.156 _cell_angle_beta 81.156 _cell_angle_gamma 120.290 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Zn17 _chemical_formula_sum 'U2 Zn17' _cell_volume 3605.754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.655 0.655 0.353 1.0 U U1 1 0.345 0.345 0.647 1.0 Zn Zn2 1 0.198 0.198 0.094 1.0 Zn Zn3 1 0.802 0.802 0.906 1.0 Zn Zn4 1 0.500 0.000 0.500 1.0 Zn Zn5 1 0.000 0.500 0.500 1.0 Zn Zn6 1 0.500 0.500 0.500 1.0 Zn Zn7 1 0.297 0.703 0.000 1.0 Zn Zn8 1 0.703 0.297 0.000 1.0 Zn Zn9 1 0.999 0.298 0.413 1.0 Zn Zn10 1 0.001 0.702 0.587 1.0 Zn Zn11 1 0.702 0.001 0.587 1.0 Zn Zn12 1 0.298 0.999 0.413 1.0 Zn Zn13 1 0.795 0.795 0.134 1.0 Zn Zn14 1 0.287 0.805 0.161 1.0 Zn Zn15 1 0.805 0.287 0.161 1.0 Zn Zn16 1 0.205 0.205 0.866 1.0 Zn Zn17 1 0.713 0.195 0.839 1.0 Zn Zn18 1 0.195 0.713 0.839 1.0 [/CIF]

Yb2Mn3Si5

P4/mnc

tetragonal

Yb2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. Yb(1) is bonded in a 13-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), two equivalent Si(2), three equivalent Si(3), and four equivalent Si(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Yb(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to four equivalent Yb(1), two equivalent Si(1), and four equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded in a 9-coordinate geometry to three equivalent Yb(1), two equivalent Mn(1), two equivalent Mn(2), and two equivalent Si(1) atoms. In the second Si site, Si(1) is bonded in a 11-coordinate geometry to four equivalent Yb(1), one Mn(2), two equivalent Mn(1), two equivalent Si(1), and two equivalent Si(3) atoms. In the third Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Yb(1) and four equivalent Mn(1) atoms.

Yb2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. Yb(1) is bonded in a 13-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), two equivalent Si(2), three equivalent Si(3), and four equivalent Si(1) atoms. Both Yb(1)-Mn(1) bond lengths are 3.08 Å. Both Yb(1)-Mn(2) bond lengths are 3.21 Å. Both Yb(1)-Si(2) bond lengths are 2.94 Å. There is one shorter (2.77 Å) and two longer (2.91 Å) Yb(1)-Si(3) bond lengths. There are two shorter (3.06 Å) and two longer (3.11 Å) Yb(1)-Si(1) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Yb(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. Both Mn(1)-Si(1) bond lengths are 2.46 Å. Both Mn(1)-Si(2) bond lengths are 2.38 Å. There is one shorter (2.39 Å) and one longer (2.46 Å) Mn(1)-Si(3) bond length. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to four equivalent Yb(1), two equivalent Si(1), and four equivalent Si(3) atoms. Both Mn(2)-Si(1) bond lengths are 2.59 Å. All Mn(2)-Si(3) bond lengths are 2.37 Å. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded in a 9-coordinate geometry to three equivalent Yb(1), two equivalent Mn(1), two equivalent Mn(2), and two equivalent Si(1) atoms. Both Si(3)-Si(1) bond lengths are 2.50 Å. In the second Si site, Si(1) is bonded in a 11-coordinate geometry to four equivalent Yb(1), one Mn(2), two equivalent Mn(1), two equivalent Si(1), and two equivalent Si(3) atoms. Both Si(1)-Si(1) bond lengths are 2.73 Å. In the third Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Yb(1) and four equivalent Mn(1) atoms.

[CIF] data_Yb2Mn3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.559 _cell_length_b 10.559 _cell_length_c 5.457 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Mn3Si5 _chemical_formula_sum 'Yb8 Mn12 Si20' _cell_volume 608.406 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.575 0.735 0.500 1.0 Yb Yb1 1 0.425 0.265 0.500 1.0 Yb Yb2 1 0.075 0.765 0.000 1.0 Yb Yb3 1 0.925 0.235 0.000 1.0 Yb Yb4 1 0.265 0.575 0.500 1.0 Yb Yb5 1 0.735 0.425 0.500 1.0 Yb Yb6 1 0.235 0.075 0.000 1.0 Yb Yb7 1 0.765 0.925 0.000 1.0 Mn Mn8 1 0.883 0.858 0.500 1.0 Mn Mn9 1 0.117 0.142 0.500 1.0 Mn Mn10 1 0.383 0.642 0.000 1.0 Mn Mn11 1 0.617 0.358 0.000 1.0 Mn Mn12 1 0.142 0.883 0.500 1.0 Mn Mn13 1 0.858 0.117 0.500 1.0 Mn Mn14 1 0.358 0.383 0.000 1.0 Mn Mn15 1 0.642 0.617 0.000 1.0 Mn Mn16 1 0.500 0.000 0.250 1.0 Mn Mn17 1 0.000 0.500 0.750 1.0 Mn Mn18 1 0.000 0.500 0.250 1.0 Mn Mn19 1 0.500 0.000 0.750 1.0 Si Si20 1 0.673 0.173 0.250 1.0 Si Si21 1 0.327 0.827 0.250 1.0 Si Si22 1 0.173 0.327 0.750 1.0 Si Si23 1 0.827 0.673 0.750 1.0 Si Si24 1 0.827 0.673 0.250 1.0 Si Si25 1 0.173 0.327 0.250 1.0 Si Si26 1 0.673 0.173 0.750 1.0 Si Si27 1 0.327 0.827 0.750 1.0 Si Si28 1 0.500 0.500 0.252 1.0 Si Si29 1 0.000 0.000 0.752 1.0 Si Si30 1 0.500 0.500 0.748 1.0 Si Si31 1 0.000 0.000 0.248 1.0 Si Si32 1 0.682 0.975 0.500 1.0 Si Si33 1 0.318 0.025 0.500 1.0 Si Si34 1 0.182 0.525 0.000 1.0 Si Si35 1 0.818 0.475 0.000 1.0 Si Si36 1 0.025 0.682 0.500 1.0 Si Si37 1 0.975 0.318 0.500 1.0 Si Si38 1 0.475 0.182 0.000 1.0 Si Si39 1 0.525 0.818 0.000 1.0 [/CIF]

LaAuSb2

P4/nmm

tetragonal

LaAuSb2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. La(1) is bonded to four equivalent Au(1), four equivalent Sb(1), and four equivalent Sb(2) atoms to form a mixture of face, corner, and edge-sharing LaSb8Au4 cuboctahedra. Au(1) is bonded in a 4-coordinate geometry to four equivalent La(1) and four equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Au(1) atoms.

LaAuSb2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. La(1) is bonded to four equivalent Au(1), four equivalent Sb(1), and four equivalent Sb(2) atoms to form a mixture of face, corner, and edge-sharing LaSb8Au4 cuboctahedra. All La(1)-Au(1) bond lengths are 3.52 Å. All La(1)-Sb(1) bond lengths are 3.43 Å. All La(1)-Sb(2) bond lengths are 3.29 Å. Au(1) is bonded in a 4-coordinate geometry to four equivalent La(1) and four equivalent Sb(2) atoms. All Au(1)-Sb(2) bond lengths are 2.85 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Sb(1) atoms. All Sb(1)-Sb(1) bond lengths are 3.15 Å. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Au(1) atoms.

[CIF] data_LaSb2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.455 _cell_length_b 4.455 _cell_length_c 10.672 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSb2Au _chemical_formula_sum 'La2 Sb4 Au2' _cell_volume 211.780 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.500 0.256 1.0 La La1 1 0.500 0.000 0.744 1.0 Sb Sb2 1 0.000 0.000 0.500 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 Sb Sb4 1 0.000 0.500 0.833 1.0 Sb Sb5 1 0.500 0.000 0.167 1.0 Au Au6 1 0.000 0.000 0.000 1.0 Au Au7 1 0.500 0.500 0.000 1.0 [/CIF]

GdMgGa

P-62m

hexagonal

GdMgGa crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to two equivalent Ga(1) and two equivalent Ga(2) atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. Gd(1) is bonded in a 5-coordinate geometry to one Ga(1) and four equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to six equivalent Mg(1) and three equivalent Gd(1) atoms. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1) and six equivalent Gd(1) atoms.

GdMgGa crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to two equivalent Ga(1) and two equivalent Ga(2) atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. Both Mg(1)-Ga(1) bond lengths are 2.85 Å. Both Mg(1)-Ga(2) bond lengths are 2.83 Å. Gd(1) is bonded in a 5-coordinate geometry to one Ga(1) and four equivalent Ga(2) atoms. The Gd(1)-Ga(1) bond length is 3.12 Å. All Gd(1)-Ga(2) bond lengths are 3.12 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to six equivalent Mg(1) and three equivalent Gd(1) atoms. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1) and six equivalent Gd(1) atoms.

[CIF] data_GdMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.316 _cell_length_b 7.316 _cell_length_c 4.452 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.004 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMgGa _chemical_formula_sum 'Gd3 Mg3 Ga3' _cell_volume 206.383 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.426 0.426 0.000 1.0 Gd Gd1 1 0.000 0.574 0.000 1.0 Gd Gd2 1 0.574 0.000 0.000 1.0 Mg Mg3 1 0.243 1.000 0.500 1.0 Mg Mg4 1 0.757 0.757 0.500 1.0 Mg Mg5 1 1.000 0.243 0.500 1.0 Ga Ga6 1 1.000 0.000 0.000 1.0 Ga Ga7 1 0.667 0.333 0.500 1.0 Ga Ga8 1 0.333 0.667 0.500 1.0 [/CIF]

Cu2Zn3(Si2O7)2

C2/c

monoclinic

Cu2Zn3(Si2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Zn(2)O4 trigonal pyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a see-saw-like geometry to one O(1), one O(2), one O(4), and one O(7) atom. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent Cu(2)O6 octahedra and corners with four equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(2)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 73°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cu(2), one Zn(1), one Zn(2), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(2), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Zn(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one Si(1) atom.

Cu2Zn3(Si2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Cu(1)-O(2) bond lengths are 1.83 Å. Both Cu(1)-O(3) bond lengths are 1.91 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Zn(2)O4 trigonal pyramids. Both Cu(2)-O(1) bond lengths are 2.49 Å. Both Cu(2)-O(2) bond lengths are 1.84 Å. Both Cu(2)-O(4) bond lengths are 1.99 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a see-saw-like geometry to one O(1), one O(2), one O(4), and one O(7) atom. The Zn(1)-O(1) bond length is 2.08 Å. The Zn(1)-O(2) bond length is 2.10 Å. The Zn(1)-O(4) bond length is 2.00 Å. The Zn(1)-O(7) bond length is 1.89 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent Cu(2)O6 octahedra and corners with four equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Both Zn(2)-O(1) bond lengths are 1.99 Å. Both Zn(2)-O(3) bond lengths are 2.03 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(2)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Si(1)-O(4) bond length is 1.67 Å. The Si(1)-O(5) bond length is 1.64 Å. The Si(1)-O(6) bond length is 1.64 Å. The Si(1)-O(7) bond length is 1.60 Å. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 73°. The Si(2)-O(1) bond length is 1.65 Å. The Si(2)-O(3) bond length is 1.64 Å. The Si(2)-O(5) bond length is 1.65 Å. The Si(2)-O(6) bond length is 1.64 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cu(2), one Zn(1), one Zn(2), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(2), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Zn(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one Si(1) atom.

[CIF] data_Zn3Cu2(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.532 _cell_length_b 9.532 _cell_length_c 9.977 _cell_angle_alpha 58.794 _cell_angle_beta 58.794 _cell_angle_gamma 47.502 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Cu2(Si2O7)2 _chemical_formula_sum 'Zn6 Cu4 Si8 O28' _cell_volume 550.957 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.236 0.061 0.570 1.0 Zn Zn1 1 0.939 0.764 0.930 1.0 Zn Zn2 1 0.061 0.236 0.070 1.0 Zn Zn3 1 0.612 0.388 0.250 1.0 Zn Zn4 1 0.764 0.939 0.430 1.0 Zn Zn5 1 0.388 0.612 0.750 1.0 Cu Cu6 1 0.226 0.774 0.250 1.0 Cu Cu7 1 0.774 0.226 0.750 1.0 Cu Cu8 1 0.000 0.000 0.000 1.0 Cu Cu9 1 0.000 0.000 0.500 1.0 Si Si10 1 0.061 0.571 0.674 1.0 Si Si11 1 0.571 0.061 0.174 1.0 Si Si12 1 0.259 0.504 0.131 1.0 Si Si13 1 0.504 0.259 0.631 1.0 Si Si14 1 0.429 0.939 0.826 1.0 Si Si15 1 0.741 0.496 0.869 1.0 Si Si16 1 0.496 0.741 0.369 1.0 Si Si17 1 0.939 0.429 0.326 1.0 O O18 1 0.332 0.806 0.539 1.0 O O19 1 0.884 0.995 0.716 1.0 O O20 1 0.639 0.457 0.812 1.0 O O21 1 0.995 0.884 0.216 1.0 O O22 1 0.029 0.208 0.459 1.0 O O23 1 0.504 0.072 0.787 1.0 O O24 1 0.457 0.639 0.312 1.0 O O25 1 0.792 0.971 0.041 1.0 O O26 1 0.496 0.928 0.213 1.0 O O27 1 0.711 0.586 0.411 1.0 O O28 1 0.116 0.005 0.284 1.0 O O29 1 0.971 0.792 0.541 1.0 O O30 1 0.928 0.496 0.713 1.0 O O31 1 0.806 0.332 0.039 1.0 O O32 1 0.586 0.711 0.911 1.0 O O33 1 0.208 0.029 0.959 1.0 O O34 1 0.436 0.941 0.662 1.0 O O35 1 0.289 0.414 0.589 1.0 O O36 1 0.059 0.564 0.838 1.0 O O37 1 0.414 0.289 0.089 1.0 O O38 1 0.072 0.504 0.287 1.0 O O39 1 0.005 0.116 0.784 1.0 O O40 1 0.941 0.436 0.162 1.0 O O41 1 0.361 0.543 0.188 1.0 O O42 1 0.564 0.059 0.338 1.0 O O43 1 0.543 0.361 0.688 1.0 O O44 1 0.194 0.668 0.961 1.0 O O45 1 0.668 0.194 0.461 1.0 [/CIF]

Sc(NiGe)6

P6/mmm

hexagonal

Sc(NiGe)6 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to twelve equivalent Ni(1), two equivalent Ge(5), and six equivalent Ge(1) atoms to form distorted corner-sharing ScNi12Ge8 hexagonal bipyramids. In the second Sc site, Sc(2) is bonded to four equivalent Ni(1), eight equivalent Ni(2), two equivalent Ge(4), two equivalent Ge(6), and four equivalent Ge(2) atoms to form a mixture of distorted face and corner-sharing ScNi12Ge8 hexagonal bipyramids. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Sc(1), one Sc(2), two equivalent Ni(1), two equivalent Ni(2), one Ge(5), one Ge(6), two equivalent Ge(1), and two equivalent Ge(2) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(2), two equivalent Ni(1), two equivalent Ni(2), one Ge(1), one Ge(2), one Ge(3), one Ge(4), and two equivalent Ge(6) atoms. There are six inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Ni(2), and four equivalent Ni(1) atoms. In the second Ge site, Ge(3) is bonded in a 6-coordinate geometry to six equivalent Ni(2) atoms. In the third Ge site, Ge(4) is bonded in a 9-coordinate geometry to three equivalent Sc(2) and six equivalent Ni(2) atoms. In the fourth Ge site, Ge(5) is bonded in a 8-coordinate geometry to one Sc(1), six equivalent Ni(1), and one Ge(5) atom. In the fifth Ge site, Ge(6) is bonded in a 8-coordinate geometry to one Sc(2), two equivalent Ni(1), four equivalent Ni(2), and one Ge(6) atom. In the sixth Ge site, Ge(1) is bonded in a 7-coordinate geometry to one Sc(1), two equivalent Ni(2), and four equivalent Ni(1) atoms.

Sc(NiGe)6 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to twelve equivalent Ni(1), two equivalent Ge(5), and six equivalent Ge(1) atoms to form distorted corner-sharing ScNi12Ge8 hexagonal bipyramids. All Sc(1)-Ni(1) bond lengths are 3.23 Å. Both Sc(1)-Ge(5) bond lengths are 2.68 Å. All Sc(1)-Ge(1) bond lengths are 2.94 Å. In the second Sc site, Sc(2) is bonded to four equivalent Ni(1), eight equivalent Ni(2), two equivalent Ge(4), two equivalent Ge(6), and four equivalent Ge(2) atoms to form a mixture of distorted face and corner-sharing ScNi12Ge8 hexagonal bipyramids. All Sc(2)-Ni(1) bond lengths are 3.21 Å. All Sc(2)-Ni(2) bond lengths are 3.22 Å. Both Sc(2)-Ge(4) bond lengths are 2.95 Å. Both Sc(2)-Ge(6) bond lengths are 2.66 Å. All Sc(2)-Ge(2) bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Sc(1), one Sc(2), two equivalent Ni(1), two equivalent Ni(2), one Ge(5), one Ge(6), two equivalent Ge(1), and two equivalent Ge(2) atoms. Both Ni(1)-Ni(1) bond lengths are 2.55 Å. Both Ni(1)-Ni(2) bond lengths are 2.55 Å. The Ni(1)-Ge(5) bond length is 2.64 Å. The Ni(1)-Ge(6) bond length is 2.66 Å. Both Ni(1)-Ge(1) bond lengths are 2.46 Å. Both Ni(1)-Ge(2) bond lengths are 2.44 Å. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(2), two equivalent Ni(1), two equivalent Ni(2), one Ge(1), one Ge(2), one Ge(3), one Ge(4), and two equivalent Ge(6) atoms. Both Ni(2)-Ni(2) bond lengths are 2.55 Å. The Ni(2)-Ge(1) bond length is 2.44 Å. The Ni(2)-Ge(2) bond length is 2.45 Å. The Ni(2)-Ge(3) bond length is 2.44 Å. The Ni(2)-Ge(4) bond length is 2.46 Å. Both Ni(2)-Ge(6) bond lengths are 2.65 Å. There are six inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Ni(2), and four equivalent Ni(1) atoms. In the second Ge site, Ge(3) is bonded in a 6-coordinate geometry to six equivalent Ni(2) atoms. In the third Ge site, Ge(4) is bonded in a 9-coordinate geometry to three equivalent Sc(2) and six equivalent Ni(2) atoms. In the fourth Ge site, Ge(5) is bonded in a 8-coordinate geometry to one Sc(1), six equivalent Ni(1), and one Ge(5) atom. The Ge(5)-Ge(5) bond length is 2.47 Å. In the fifth Ge site, Ge(6) is bonded in a 8-coordinate geometry to one Sc(2), two equivalent Ni(1), four equivalent Ni(2), and one Ge(6) atom. The Ge(6)-Ge(6) bond length is 2.50 Å. In the sixth Ge site, Ge(1) is bonded in a 7-coordinate geometry to one Sc(1), two equivalent Ni(2), and four equivalent Ni(1) atoms.

[CIF] data_Sc(NiGe)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.212 _cell_length_b 10.212 _cell_length_c 7.826 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(NiGe)6 _chemical_formula_sum 'Sc4 Ni24 Ge24' _cell_volume 706.793 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.000 0.000 1.0 Sc Sc1 1 0.500 0.000 0.500 1.0 Sc Sc2 1 0.500 0.500 0.500 1.0 Sc Sc3 1 0.000 0.500 0.500 1.0 Ni Ni4 1 0.250 0.000 0.253 1.0 Ni Ni5 1 0.250 0.250 0.253 1.0 Ni Ni6 1 0.000 0.750 0.253 1.0 Ni Ni7 1 0.000 0.250 0.253 1.0 Ni Ni8 1 0.750 0.750 0.253 1.0 Ni Ni9 1 0.250 0.000 0.747 1.0 Ni Ni10 1 0.750 0.750 0.747 1.0 Ni Ni11 1 0.750 0.000 0.253 1.0 Ni Ni12 1 0.000 0.250 0.747 1.0 Ni Ni13 1 0.000 0.750 0.747 1.0 Ni Ni14 1 0.750 0.000 0.747 1.0 Ni Ni15 1 0.250 0.250 0.747 1.0 Ni Ni16 1 0.250 0.500 0.248 1.0 Ni Ni17 1 0.750 0.250 0.248 1.0 Ni Ni18 1 0.500 0.250 0.248 1.0 Ni Ni19 1 0.500 0.750 0.248 1.0 Ni Ni20 1 0.250 0.750 0.248 1.0 Ni Ni21 1 0.750 0.500 0.752 1.0 Ni Ni22 1 0.750 0.250 0.752 1.0 Ni Ni23 1 0.750 0.500 0.248 1.0 Ni Ni24 1 0.500 0.250 0.752 1.0 Ni Ni25 1 0.500 0.750 0.752 1.0 Ni Ni26 1 0.250 0.500 0.752 1.0 Ni Ni27 1 0.250 0.750 0.752 1.0 Ge Ge28 1 0.166 0.332 0.000 1.0 Ge Ge29 1 0.834 0.166 0.000 1.0 Ge Ge30 1 0.332 0.166 0.000 1.0 Ge Ge31 1 0.668 0.834 0.000 1.0 Ge Ge32 1 0.166 0.834 0.000 1.0 Ge Ge33 1 0.834 0.668 0.000 1.0 Ge Ge34 1 0.168 0.335 0.500 1.0 Ge Ge35 1 0.832 0.168 0.500 1.0 Ge Ge36 1 0.335 0.168 0.500 1.0 Ge Ge37 1 0.665 0.832 0.500 1.0 Ge Ge38 1 0.168 0.832 0.500 1.0 Ge Ge39 1 0.832 0.665 0.500 1.0 Ge Ge40 1 0.333 0.667 0.000 1.0 Ge Ge41 1 0.667 0.333 0.000 1.0 Ge Ge42 1 0.333 0.667 0.500 1.0 Ge Ge43 1 0.667 0.333 0.500 1.0 Ge Ge44 1 0.000 0.000 0.342 1.0 Ge Ge45 1 0.000 0.000 0.658 1.0 Ge Ge46 1 0.500 0.000 0.160 1.0 Ge Ge47 1 0.500 0.500 0.160 1.0 Ge Ge48 1 0.000 0.500 0.160 1.0 Ge Ge49 1 0.500 0.000 0.840 1.0 Ge Ge50 1 0.500 0.500 0.840 1.0 Ge Ge51 1 0.000 0.500 0.840 1.0 [/CIF]

Ba(CoGe)2

I4/mmm

tetragonal

Ba(CoGe)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ge(1) atoms. Co(1) is bonded to four equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing CoGe4 tetrahedra. Ge(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Co(1) atoms.

Ba(CoGe)2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ge(1) atoms. All Ba(1)-Ge(1) bond lengths are 3.43 Å. Co(1) is bonded to four equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing CoGe4 tetrahedra. All Co(1)-Ge(1) bond lengths are 2.30 Å. Ge(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Co(1) atoms.

[CIF] data_Ba(CoGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.811 _cell_length_b 6.811 _cell_length_c 6.811 _cell_angle_alpha 145.946 _cell_angle_beta 145.946 _cell_angle_gamma 48.927 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CoGe)2 _chemical_formula_sum 'Ba1 Co2 Ge2' _cell_volume 98.627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Co Co1 1 0.750 0.250 0.500 1.0 Co Co2 1 0.250 0.750 0.500 1.0 Ge Ge3 1 0.657 0.657 0.000 1.0 Ge Ge4 1 0.343 0.343 0.000 1.0 [/CIF]

Rb3Tc

I4/mmm

tetragonal

Rb3Tc is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent Rb(2) and four equivalent Tc(1) atoms. In the second Rb site, Rb(2) is bonded to eight equivalent Rb(1) and four equivalent Tc(1) atoms to form RbRb8Tc4 cuboctahedra that share corners with four equivalent Rb(2)Rb8Tc4 cuboctahedra, corners with eight equivalent Tc(1)Rb12 cuboctahedra, edges with eight equivalent Rb(2)Rb8Tc4 cuboctahedra, faces with four equivalent Rb(2)Rb8Tc4 cuboctahedra, and faces with six equivalent Tc(1)Rb12 cuboctahedra. Tc(1) is bonded to four equivalent Rb(2) and eight equivalent Rb(1) atoms to form TcRb12 cuboctahedra that share corners with four equivalent Tc(1)Rb12 cuboctahedra, corners with eight equivalent Rb(2)Rb8Tc4 cuboctahedra, edges with eight equivalent Tc(1)Rb12 cuboctahedra, faces with four equivalent Tc(1)Rb12 cuboctahedra, and faces with six equivalent Rb(2)Rb8Tc4 cuboctahedra.

Rb3Tc is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent Rb(2) and four equivalent Tc(1) atoms. All Rb(1)-Rb(2) bond lengths are 4.17 Å. All Rb(1)-Tc(1) bond lengths are 4.17 Å. In the second Rb site, Rb(2) is bonded to eight equivalent Rb(1) and four equivalent Tc(1) atoms to form RbRb8Tc4 cuboctahedra that share corners with four equivalent Rb(2)Rb8Tc4 cuboctahedra, corners with eight equivalent Tc(1)Rb12 cuboctahedra, edges with eight equivalent Rb(2)Rb8Tc4 cuboctahedra, faces with four equivalent Rb(2)Rb8Tc4 cuboctahedra, and faces with six equivalent Tc(1)Rb12 cuboctahedra. All Rb(2)-Tc(1) bond lengths are 4.36 Å. Tc(1) is bonded to four equivalent Rb(2) and eight equivalent Rb(1) atoms to form TcRb12 cuboctahedra that share corners with four equivalent Tc(1)Rb12 cuboctahedra, corners with eight equivalent Rb(2)Rb8Tc4 cuboctahedra, edges with eight equivalent Tc(1)Rb12 cuboctahedra, faces with four equivalent Tc(1)Rb12 cuboctahedra, and faces with six equivalent Rb(2)Rb8Tc4 cuboctahedra.

[CIF] data_Rb3Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.112 _cell_length_b 7.112 _cell_length_c 7.112 _cell_angle_alpha 128.633 _cell_angle_beta 128.633 _cell_angle_gamma 75.602 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Tc _chemical_formula_sum 'Rb3 Tc1' _cell_volume 213.578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.250 0.500 1.0 Rb Rb1 1 0.250 0.750 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Tc Tc3 1 0.000 0.000 0.000 1.0 [/CIF]

KSrTbWO6

F-43m

cubic

KSrTbWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), one Tb(1), and one W(1) atom.

KSrTbWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.98 Å. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.98 Å. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tb(1)-O(1) bond lengths are 2.25 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 1.95 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), one Tb(1), and one W(1) atom.

[CIF] data_KSrTbWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.944 _cell_length_b 5.944 _cell_length_c 5.944 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrTbWO6 _chemical_formula_sum 'K1 Sr1 Tb1 W1 O6' _cell_volume 148.488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Tb Tb2 1 0.000 0.000 0.000 1.0 W W3 1 0.500 0.500 0.500 1.0 O O4 1 0.732 0.268 0.268 1.0 O O5 1 0.268 0.732 0.732 1.0 O O6 1 0.732 0.268 0.732 1.0 O O7 1 0.268 0.732 0.268 1.0 O O8 1 0.732 0.732 0.268 1.0 O O9 1 0.268 0.268 0.732 1.0 [/CIF]

Sc3OsC4

C2/m

monoclinic

Sc3OsC4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent C(1) and four equivalent C(2) atoms to form distorted ScC8 hexagonal bipyramids that share corners with four equivalent C(1)Sc5OsC pentagonal bipyramids, corners with four equivalent C(2)Sc5OsC pentagonal bipyramids, and faces with two equivalent Sc(2)Os4C8 cuboctahedra. In the second Sc site, Sc(2) is bonded to four equivalent Os(1), four equivalent C(1), and four equivalent C(2) atoms to form distorted ScOs4C8 cuboctahedra that share corners with four equivalent C(1)Sc5OsC pentagonal bipyramids, corners with four equivalent C(2)Sc5OsC pentagonal bipyramids, edges with two equivalent Sc(2)Os4C8 cuboctahedra, edges with four equivalent C(1)Sc5OsC pentagonal bipyramids, edges with four equivalent C(2)Sc5OsC pentagonal bipyramids, and faces with two equivalent Sc(1)C8 hexagonal bipyramids. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(2) atoms. In the fourth Sc site, Sc(4) is bonded in a 6-coordinate geometry to two equivalent C(2) and four equivalent C(1) atoms. Os(1) is bonded in a distorted square co-planar geometry to two equivalent Sc(2), two equivalent C(1), and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Sc(1), one Sc(2), one Sc(3), two equivalent Sc(4), one Os(1), and one C(1) atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one Sc(2)Os4C8 cuboctahedra, a cornercorner with one Sc(1)C8 hexagonal bipyramid, corners with six equivalent C(1)Sc5OsC pentagonal bipyramids, corners with seven equivalent C(2)Sc5OsC pentagonal bipyramids, an edgeedge with one Sc(2)Os4C8 cuboctahedra, an edgeedge with one C(1)Sc5OsC pentagonal bipyramid, edges with four equivalent C(2)Sc5OsC pentagonal bipyramids, a faceface with one C(2)Sc5OsC pentagonal bipyramid, and faces with two equivalent C(1)Sc5OsC pentagonal bipyramids. In the second C site, C(2) is bonded to one Sc(1), one Sc(2), one Sc(4), two equivalent Sc(3), one Os(1), and one C(2) atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one Sc(2)Os4C8 cuboctahedra, a cornercorner with one Sc(1)C8 hexagonal bipyramid, corners with six equivalent C(2)Sc5OsC pentagonal bipyramids, corners with seven equivalent C(1)Sc5OsC pentagonal bipyramids, an edgeedge with one Sc(2)Os4C8 cuboctahedra, an edgeedge with one C(2)Sc5OsC pentagonal bipyramid, edges with four equivalent C(1)Sc5OsC pentagonal bipyramids, a faceface with one C(1)Sc5OsC pentagonal bipyramid, and faces with two equivalent C(2)Sc5OsC pentagonal bipyramids.

Sc3OsC4 crystallizes in the monoclinic C2/m space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent C(1) and four equivalent C(2) atoms to form distorted ScC8 hexagonal bipyramids that share corners with four equivalent C(1)Sc5OsC pentagonal bipyramids, corners with four equivalent C(2)Sc5OsC pentagonal bipyramids, and faces with two equivalent Sc(2)Os4C8 cuboctahedra. All Sc(1)-C(1) bond lengths are 2.42 Å. All Sc(1)-C(2) bond lengths are 2.43 Å. In the second Sc site, Sc(2) is bonded to four equivalent Os(1), four equivalent C(1), and four equivalent C(2) atoms to form distorted ScOs4C8 cuboctahedra that share corners with four equivalent C(1)Sc5OsC pentagonal bipyramids, corners with four equivalent C(2)Sc5OsC pentagonal bipyramids, edges with two equivalent Sc(2)Os4C8 cuboctahedra, edges with four equivalent C(1)Sc5OsC pentagonal bipyramids, edges with four equivalent C(2)Sc5OsC pentagonal bipyramids, and faces with two equivalent Sc(1)C8 hexagonal bipyramids. All Sc(2)-Os(1) bond lengths are 2.74 Å. All Sc(2)-C(1) bond lengths are 2.41 Å. All Sc(2)-C(2) bond lengths are 2.42 Å. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(2) atoms. Both Sc(3)-C(1) bond lengths are 2.39 Å. There are two shorter (2.36 Å) and two longer (2.39 Å) Sc(3)-C(2) bond lengths. In the fourth Sc site, Sc(4) is bonded in a 6-coordinate geometry to two equivalent C(2) and four equivalent C(1) atoms. Both Sc(4)-C(2) bond lengths are 2.39 Å. There are two shorter (2.35 Å) and two longer (2.39 Å) Sc(4)-C(1) bond lengths. Os(1) is bonded in a distorted square co-planar geometry to two equivalent Sc(2), two equivalent C(1), and two equivalent C(2) atoms. Both Os(1)-C(1) bond lengths are 2.20 Å. Both Os(1)-C(2) bond lengths are 2.20 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Sc(1), one Sc(2), one Sc(3), two equivalent Sc(4), one Os(1), and one C(1) atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one Sc(2)Os4C8 cuboctahedra, a cornercorner with one Sc(1)C8 hexagonal bipyramid, corners with six equivalent C(1)Sc5OsC pentagonal bipyramids, corners with seven equivalent C(2)Sc5OsC pentagonal bipyramids, an edgeedge with one Sc(2)Os4C8 cuboctahedra, an edgeedge with one C(1)Sc5OsC pentagonal bipyramid, edges with four equivalent C(2)Sc5OsC pentagonal bipyramids, a faceface with one C(2)Sc5OsC pentagonal bipyramid, and faces with two equivalent C(1)Sc5OsC pentagonal bipyramids. The C(1)-C(1) bond length is 1.44 Å. In the second C site, C(2) is bonded to one Sc(1), one Sc(2), one Sc(4), two equivalent Sc(3), one Os(1), and one C(2) atom to form distorted CSc5OsC pentagonal bipyramids that share a cornercorner with one Sc(2)Os4C8 cuboctahedra, a cornercorner with one Sc(1)C8 hexagonal bipyramid, corners with six equivalent C(2)Sc5OsC pentagonal bipyramids, corners with seven equivalent C(1)Sc5OsC pentagonal bipyramids, an edgeedge with one Sc(2)Os4C8 cuboctahedra, an edgeedge with one C(2)Sc5OsC pentagonal bipyramid, edges with four equivalent C(1)Sc5OsC pentagonal bipyramids, a faceface with one C(1)Sc5OsC pentagonal bipyramid, and faces with two equivalent C(2)Sc5OsC pentagonal bipyramids. The C(2)-C(2) bond length is 1.44 Å.

[CIF] data_Sc3OsC4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.352 _cell_length_b 4.478 _cell_length_c 6.790 _cell_angle_alpha 109.254 _cell_angle_beta 104.268 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3OsC4 _chemical_formula_sum 'Sc3 Os1 C4' _cell_volume 92.865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.628 0.467 0.256 1.0 C C1 1 0.628 0.789 0.256 1.0 C C2 1 0.372 0.211 0.744 1.0 C C3 1 0.372 0.533 0.744 1.0 Os Os4 1 0.500 1.000 1.000 1.0 Sc Sc5 1 1.000 0.500 0.000 1.0 Sc Sc6 1 0.191 0.191 0.381 1.0 Sc Sc7 1 0.809 0.809 0.619 1.0 [/CIF]

Na5Ni2P2(CO7)2

P1

triclinic

Na5Ni2P2(CO7)2 crystallizes in the triclinic P1 space group. There are ten inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(23), one O(26), one O(8), one O(9), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(13), one O(4), one O(6), and two equivalent O(8) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and two equivalent O(9) atoms. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(2), one O(3), one O(5), and two equivalent O(7) atoms. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(6), and two equivalent O(10) atoms. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(24), one O(25), one O(28), and two equivalent O(22) atoms. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(24), one O(25), one O(27), and two equivalent O(19) atoms. In the eighth Na site, Na(8) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(23), one O(26), one O(27), and two equivalent O(20) atoms. In the ninth Na site, Na(9) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(4), one O(6), and two equivalent O(27) atoms. In the tenth Na site, Na(10) is bonded in a 6-coordinate geometry to one O(21), one O(22), one O(3), one O(5), and two equivalent O(28) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(16), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(13), one O(18), one O(20), one O(21), one O(23), and one O(26) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(17), one O(19), one O(22), one O(24), and one O(25) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(18), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-49°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one C(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(10), one Na(3), one Na(4), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(9), one Ni(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(10), one Na(3), one Na(4), one Ni(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(9), one Ni(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Na(4), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one Ni(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Na(5), one Ni(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Ni(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(5), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Ni(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(7), one Na(8), one Ni(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(6), one Na(7), one Ni(4), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Na(8), one Ni(3), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(9), two equivalent Na(7), one Ni(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Na(9), two equivalent Na(8), one Ni(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(10), one Ni(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Na(10), two equivalent Na(6), one Ni(4), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(8), one Ni(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal pyramidal geometry to one Na(6), one Na(7), one Ni(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Ni(4), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(1), one Na(8), one Ni(3), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded in a 5-coordinate geometry to one Na(7), one Na(8), two equivalent Na(9), and one C(2) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(6), two equivalent Na(10), and one C(1) atom.

Na5Ni2P2(CO7)2 crystallizes in the triclinic P1 space group. There are ten inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(23), one O(26), one O(8), one O(9), and two equivalent O(1) atoms. The Na(1)-O(23) bond length is 2.62 Å. The Na(1)-O(26) bond length is 2.28 Å. The Na(1)-O(8) bond length is 2.47 Å. The Na(1)-O(9) bond length is 2.44 Å. There is one shorter (2.39 Å) and one longer (2.86 Å) Na(1)-O(1) bond length. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(13), one O(4), one O(6), and two equivalent O(8) atoms. The Na(2)-O(1) bond length is 2.33 Å. The Na(2)-O(12) bond length is 2.30 Å. The Na(2)-O(13) bond length is 2.46 Å. The Na(2)-O(4) bond length is 2.79 Å. The Na(2)-O(6) bond length is 2.41 Å. There is one shorter (2.51 Å) and one longer (2.85 Å) Na(2)-O(8) bond length. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and two equivalent O(9) atoms. The Na(3)-O(1) bond length is 2.34 Å. The Na(3)-O(11) bond length is 2.29 Å. The Na(3)-O(13) bond length is 2.44 Å. The Na(3)-O(3) bond length is 2.78 Å. The Na(3)-O(5) bond length is 2.39 Å. There is one shorter (2.49 Å) and one longer (2.86 Å) Na(3)-O(9) bond length. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(11), one O(14), one O(2), one O(3), one O(5), and two equivalent O(7) atoms. The Na(4)-O(11) bond length is 2.34 Å. The Na(4)-O(14) bond length is 2.51 Å. The Na(4)-O(2) bond length is 2.35 Å. The Na(4)-O(3) bond length is 2.75 Å. The Na(4)-O(5) bond length is 2.38 Å. There is one shorter (2.50 Å) and one longer (2.89 Å) Na(4)-O(7) bond length. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(6), and two equivalent O(10) atoms. The Na(5)-O(12) bond length is 2.33 Å. The Na(5)-O(14) bond length is 2.52 Å. The Na(5)-O(2) bond length is 2.34 Å. The Na(5)-O(4) bond length is 2.77 Å. The Na(5)-O(6) bond length is 2.39 Å. There is one shorter (2.49 Å) and one longer (2.91 Å) Na(5)-O(10) bond length. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(24), one O(25), one O(28), and two equivalent O(22) atoms. The Na(6)-O(15) bond length is 2.43 Å. The Na(6)-O(17) bond length is 2.34 Å. The Na(6)-O(24) bond length is 2.46 Å. The Na(6)-O(25) bond length is 2.80 Å. The Na(6)-O(28) bond length is 2.27 Å. There is one shorter (2.49 Å) and one longer (2.85 Å) Na(6)-O(22) bond length. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(24), one O(25), one O(27), and two equivalent O(19) atoms. The Na(7)-O(16) bond length is 2.49 Å. The Na(7)-O(17) bond length is 2.31 Å. The Na(7)-O(24) bond length is 2.37 Å. The Na(7)-O(25) bond length is 2.73 Å. The Na(7)-O(27) bond length is 2.32 Å. There is one shorter (2.49 Å) and one longer (2.89 Å) Na(7)-O(19) bond length. In the eighth Na site, Na(8) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(23), one O(26), one O(27), and two equivalent O(20) atoms. The Na(8)-O(16) bond length is 2.50 Å. The Na(8)-O(18) bond length is 2.27 Å. The Na(8)-O(23) bond length is 2.33 Å. The Na(8)-O(26) bond length is 2.73 Å. The Na(8)-O(27) bond length is 2.37 Å. There is one shorter (2.51 Å) and one longer (2.88 Å) Na(8)-O(20) bond length. In the ninth Na site, Na(9) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(4), one O(6), and two equivalent O(27) atoms. The Na(9)-O(19) bond length is 2.43 Å. The Na(9)-O(20) bond length is 2.44 Å. The Na(9)-O(4) bond length is 2.32 Å. The Na(9)-O(6) bond length is 2.66 Å. There is one shorter (2.42 Å) and one longer (2.83 Å) Na(9)-O(27) bond length. In the tenth Na site, Na(10) is bonded in a 6-coordinate geometry to one O(21), one O(22), one O(3), one O(5), and two equivalent O(28) atoms. The Na(10)-O(21) bond length is 2.36 Å. The Na(10)-O(22) bond length is 2.43 Å. The Na(10)-O(3) bond length is 2.39 Å. The Na(10)-O(5) bond length is 2.77 Å. There is one shorter (2.45 Å) and one longer (2.82 Å) Na(10)-O(28) bond length. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ni(1)-O(11) bond length is 2.07 Å. The Ni(1)-O(15) bond length is 1.97 Å. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(5) bond length is 2.15 Å. The Ni(1)-O(7) bond length is 2.07 Å. The Ni(1)-O(9) bond length is 2.08 Å. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(16), one O(4), one O(6), and one O(8) atom to form NiO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Ni(2)-O(10) bond length is 2.09 Å. The Ni(2)-O(12) bond length is 2.08 Å. The Ni(2)-O(16) bond length is 2.05 Å. The Ni(2)-O(4) bond length is 2.13 Å. The Ni(2)-O(6) bond length is 2.20 Å. The Ni(2)-O(8) bond length is 2.11 Å. In the third Ni site, Ni(3) is bonded to one O(13), one O(18), one O(20), one O(21), one O(23), and one O(26) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Ni(3)-O(13) bond length is 2.06 Å. The Ni(3)-O(18) bond length is 2.04 Å. The Ni(3)-O(20) bond length is 2.14 Å. The Ni(3)-O(21) bond length is 2.02 Å. The Ni(3)-O(23) bond length is 2.20 Å. The Ni(3)-O(26) bond length is 2.14 Å. In the fourth Ni site, Ni(4) is bonded to one O(14), one O(17), one O(19), one O(22), one O(24), and one O(25) atom to form NiO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ni(4)-O(14) bond length is 2.01 Å. The Ni(4)-O(17) bond length is 2.06 Å. The Ni(4)-O(19) bond length is 2.10 Å. The Ni(4)-O(22) bond length is 2.09 Å. The Ni(4)-O(24) bond length is 2.11 Å. The Ni(4)-O(25) bond length is 2.05 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(5) atom. The C(1)-O(28) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.31 Å. The C(1)-O(5) bond length is 1.31 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(4), and one O(6) atom. The C(2)-O(27) bond length is 1.29 Å. The C(2)-O(4) bond length is 1.30 Å. The C(2)-O(6) bond length is 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. The C(3)-O(2) bond length is 1.26 Å. The C(3)-O(24) bond length is 1.31 Å. The C(3)-O(25) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. The C(4)-O(1) bond length is 1.29 Å. The C(4)-O(23) bond length is 1.30 Å. The C(4)-O(26) bond length is 1.30 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(18), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-49°. The P(1)-O(13) bond length is 1.56 Å. The P(1)-O(18) bond length is 1.53 Å. The P(1)-O(8) bond length is 1.57 Å. The P(1)-O(9) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(14) bond length is 1.57 Å. The P(2)-O(17) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(15) bond length is 1.57 Å. The P(3)-O(21) bond length is 1.54 Å. The P(3)-O(22) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.57 Å. The P(4)-O(19) bond length is 1.56 Å. The P(4)-O(20) bond length is 1.56 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), two equivalent Na(1), and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one C(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(10), one Na(3), one Na(4), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(9), one Ni(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(10), one Na(3), one Na(4), one Ni(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(9), one Ni(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Na(4), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(3), one Ni(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Na(5), one Ni(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Ni(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(5), one Ni(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Ni(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(7), one Na(8), one Ni(2), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(6), one Na(7), one Ni(4), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Na(8), one Ni(3), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(9), two equivalent Na(7), one Ni(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Na(9), two equivalent Na(8), one Ni(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(10), one Ni(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Na(10), two equivalent Na(6), one Ni(4), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(8), one Ni(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal pyramidal geometry to one Na(6), one Na(7), one Ni(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Ni(4), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(1), one Na(8), one Ni(3), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded in a 5-coordinate geometry to one Na(7), one Na(8), two equivalent Na(9), and one C(2) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(6), two equivalent Na(10), and one C(1) atom.

[CIF] data_Na5Ni2P2(CO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.882 _cell_length_b 5.251 _cell_length_c 13.226 _cell_angle_alpha 90.027 _cell_angle_beta 90.133 _cell_angle_gamma 88.078 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Ni2P2(CO7)2 _chemical_formula_sum 'Na10 Ni4 P4 C4 O28' _cell_volume 616.490 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.079 0.772 0.129 1.0 Na Na1 1 0.274 0.258 0.005 1.0 Na Na2 1 0.275 0.257 0.244 1.0 Na Na3 1 0.266 0.253 0.507 1.0 Na Na4 1 0.266 0.254 0.744 1.0 Na Na5 1 0.728 0.747 0.488 1.0 Na Na6 1 0.732 0.746 0.754 1.0 Na Na7 1 0.729 0.744 0.000 1.0 Na Na8 1 0.917 0.224 0.875 1.0 Na Na9 1 0.911 0.218 0.368 1.0 Ni Ni10 1 0.344 0.776 0.375 1.0 Ni Ni11 1 0.345 0.778 0.875 1.0 Ni Ni12 1 0.658 0.220 0.129 1.0 Ni Ni13 1 0.656 0.223 0.624 1.0 P P14 1 0.421 0.721 0.126 1.0 P P15 1 0.422 0.720 0.625 1.0 P P16 1 0.578 0.283 0.375 1.0 P P17 1 0.582 0.281 0.875 1.0 C C18 1 0.067 0.708 0.378 1.0 C C19 1 0.063 0.712 0.875 1.0 C C20 1 0.931 0.289 0.625 1.0 C C21 1 0.940 0.288 0.122 1.0 O O22 1 0.084 0.316 0.125 1.0 O O23 1 0.072 0.314 0.625 1.0 O O24 1 0.127 0.934 0.374 1.0 O O25 1 0.121 0.936 0.876 1.0 O O26 1 0.163 0.514 0.375 1.0 O O27 1 0.157 0.515 0.874 1.0 O O28 1 0.324 0.788 0.531 1.0 O O29 1 0.317 0.788 0.033 1.0 O O30 1 0.319 0.790 0.219 1.0 O O31 1 0.326 0.791 0.718 1.0 O O32 1 0.430 0.136 0.376 1.0 O O33 1 0.432 0.141 0.874 1.0 O O34 1 0.456 0.428 0.125 1.0 O O35 1 0.460 0.425 0.625 1.0 O O36 1 0.535 0.574 0.379 1.0 O O37 1 0.547 0.575 0.875 1.0 O O38 1 0.572 0.861 0.624 1.0 O O39 1 0.566 0.870 0.124 1.0 O O40 1 0.682 0.210 0.782 1.0 O O41 1 0.682 0.210 0.969 1.0 O O42 1 0.677 0.226 0.282 1.0 O O43 1 0.681 0.215 0.467 1.0 O O44 1 0.846 0.482 0.121 1.0 O O45 1 0.833 0.480 0.625 1.0 O O46 1 0.870 0.067 0.625 1.0 O O47 1 0.883 0.063 0.123 1.0 O O48 1 0.919 0.684 0.876 1.0 O O49 1 0.926 0.683 0.381 1.0 [/CIF]

Rb2AuAlCl6

Fm-3m

cubic

Rb2AuAlCl6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Au(1)Cl6 octahedra, and faces with four equivalent Al(1)Cl6 octahedra. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Al(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent Cl(1) atoms to form AlCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Rb(1), one Au(1), and one Al(1) atom to form a mixture of distorted edge, face, and corner-sharing ClRb4AlAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Rb2AuAlCl6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Au(1)Cl6 octahedra, and faces with four equivalent Al(1)Cl6 octahedra. All Rb(1)-Cl(1) bond lengths are 3.62 Å. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Al(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Au(1)-Cl(1) bond lengths are 2.75 Å. Al(1) is bonded to six equivalent Cl(1) atoms to form AlCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Al(1)-Cl(1) bond lengths are 2.36 Å. Cl(1) is bonded to four equivalent Rb(1), one Au(1), and one Al(1) atom to form a mixture of distorted edge, face, and corner-sharing ClRb4AlAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Rb2AlAuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.238 _cell_length_b 7.238 _cell_length_c 7.238 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2AlAuCl6 _chemical_formula_sum 'Rb2 Al1 Au1 Cl6' _cell_volume 268.103 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Al Al2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 Cl Cl4 1 0.769 0.231 0.231 1.0 Cl Cl5 1 0.231 0.231 0.769 1.0 Cl Cl6 1 0.231 0.769 0.769 1.0 Cl Cl7 1 0.231 0.769 0.231 1.0 Cl Cl8 1 0.769 0.231 0.769 1.0 Cl Cl9 1 0.769 0.769 0.231 1.0 [/CIF]

SrMg14V

Amm2

orthorhombic

SrMg14V crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent V(1) atoms to form SrMg10V2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Sr(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent V(1)Sr2Mg10 cuboctahedra, edges with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent V(1)Sr2Mg10 cuboctahedra, faces with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Sr(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent V(1)Sr2Mg10 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(5)SrMg10V cuboctahedra, and faces with six equivalent Mg(7)SrMg11 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent V(1)Sr2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Sr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Sr(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent V(1) atoms to form distorted MgSr2Mg8V2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent V(1)Sr2Mg10 cuboctahedra, edges with four equivalent Mg(5)SrMg10V cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent Sr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent V(1)Sr2Mg10 cuboctahedra, and faces with eight equivalent Mg(5)SrMg10V cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Sr(1)Mg10V2 cuboctahedra, corners with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, corners with four equivalent V(1)Sr2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(5)SrMg10V cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, and faces with eight equivalent Mg(5)SrMg10V cuboctahedra. In the fifth Mg site, Mg(5) is bonded to one Sr(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one V(1) atom to form distorted MgSrMg10V cuboctahedra that share corners with four equivalent Mg(7)SrMg11 cuboctahedra, corners with ten equivalent Mg(5)SrMg10V cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Mg(5)SrMg10V cuboctahedra, edges with two equivalent Mg(7)SrMg11 cuboctahedra, edges with two equivalent V(1)Sr2Mg10 cuboctahedra, a faceface with one Sr(1)Mg10V2 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, a faceface with one V(1)Sr2Mg10 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. In the sixth Mg site, Mg(6) is bonded in a 12-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one V(1) atom. In the seventh Mg site, Mg(7) is bonded to one Sr(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and four equivalent Mg(5) atoms to form distorted MgSrMg11 cuboctahedra that share corners with six equivalent Mg(7)SrMg11 cuboctahedra, corners with eight equivalent Mg(5)SrMg10V cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with four equivalent Mg(5)SrMg10V cuboctahedra, a faceface with one Sr(1)Mg10V2 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with three equivalent Mg(1)Mg12 cuboctahedra, faces with three equivalent V(1)Sr2Mg10 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. V(1) is bonded to two equivalent Sr(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form VSr2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent V(1)Sr2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Sr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with four equivalent Mg(5)SrMg10V cuboctahedra, and faces with six equivalent Mg(7)SrMg11 cuboctahedra.

SrMg14V crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent V(1) atoms to form SrMg10V2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Sr(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent V(1)Sr2Mg10 cuboctahedra, edges with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent V(1)Sr2Mg10 cuboctahedra, faces with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. Both Sr(1)-Mg(7) bond lengths are 3.35 Å. All Sr(1)-Mg(3) bond lengths are 3.27 Å. All Sr(1)-Mg(5) bond lengths are 3.31 Å. Both Sr(1)-V(1) bond lengths are 3.25 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Sr(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent V(1)Sr2Mg10 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(5)SrMg10V cuboctahedra, and faces with six equivalent Mg(7)SrMg11 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.25 Å. Both Mg(1)-Mg(6) bond lengths are 3.28 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent V(1)Sr2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Sr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.15 Å. There are two shorter (3.25 Å) and two longer (3.29 Å) Mg(2)-Mg(4) bond lengths. All Mg(2)-Mg(5) bond lengths are 3.20 Å. In the third Mg site, Mg(3) is bonded to two equivalent Sr(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent V(1) atoms to form distorted MgSr2Mg8V2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent V(1)Sr2Mg10 cuboctahedra, edges with four equivalent Mg(5)SrMg10V cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent Sr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent V(1)Sr2Mg10 cuboctahedra, and faces with eight equivalent Mg(5)SrMg10V cuboctahedra. There is one shorter (3.17 Å) and one longer (3.33 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 3.25 Å. Both Mg(3)-Mg(6) bond lengths are 3.18 Å. Both Mg(3)-Mg(7) bond lengths are 3.30 Å. There is one shorter (3.19 Å) and one longer (3.35 Å) Mg(3)-V(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Sr(1)Mg10V2 cuboctahedra, corners with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, corners with four equivalent V(1)Sr2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(5)SrMg10V cuboctahedra, edges with four equivalent Mg(7)SrMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, and faces with eight equivalent Mg(5)SrMg10V cuboctahedra. There is one shorter (3.22 Å) and one longer (3.28 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.16 Å. Both Mg(4)-Mg(6) bond lengths are 3.31 Å. Both Mg(4)-Mg(7) bond lengths are 3.10 Å. In the fifth Mg site, Mg(5) is bonded to one Sr(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one V(1) atom to form distorted MgSrMg10V cuboctahedra that share corners with four equivalent Mg(7)SrMg11 cuboctahedra, corners with ten equivalent Mg(5)SrMg10V cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with two equivalent Mg(5)SrMg10V cuboctahedra, edges with two equivalent Mg(7)SrMg11 cuboctahedra, edges with two equivalent V(1)Sr2Mg10 cuboctahedra, a faceface with one Sr(1)Mg10V2 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, a faceface with one V(1)Sr2Mg10 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. There is one shorter (3.11 Å) and one longer (3.39 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.22 Å) and one longer (3.33 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.18 Å) and one longer (3.36 Å) Mg(5)-Mg(7) bond length. The Mg(5)-V(1) bond length is 3.23 Å. In the sixth Mg site, Mg(6) is bonded in a 12-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one V(1) atom. Both Mg(6)-Mg(7) bond lengths are 3.26 Å. The Mg(6)-V(1) bond length is 3.13 Å. In the seventh Mg site, Mg(7) is bonded to one Sr(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and four equivalent Mg(5) atoms to form distorted MgSrMg11 cuboctahedra that share corners with six equivalent Mg(7)SrMg11 cuboctahedra, corners with eight equivalent Mg(5)SrMg10V cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with four equivalent Mg(5)SrMg10V cuboctahedra, a faceface with one Sr(1)Mg10V2 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with two equivalent Mg(7)SrMg11 cuboctahedra, faces with three equivalent Mg(1)Mg12 cuboctahedra, faces with three equivalent V(1)Sr2Mg10 cuboctahedra, and faces with four equivalent Mg(5)SrMg10V cuboctahedra. V(1) is bonded to two equivalent Sr(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form VSr2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent V(1)Sr2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Sr(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, edges with eight equivalent Mg(5)SrMg10V cuboctahedra, faces with two equivalent Sr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Sr2Mg8V2 cuboctahedra, faces with four equivalent Mg(5)SrMg10V cuboctahedra, and faces with six equivalent Mg(7)SrMg11 cuboctahedra.

[CIF] data_SrMg14V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.541 _cell_length_b 6.498 _cell_length_c 10.432 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.783 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMg14V _chemical_formula_sum 'Sr1 Mg14 V1' _cell_volume 384.804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.164 0.832 0.125 1.0 Mg Mg1 1 0.165 0.333 0.625 1.0 Mg Mg2 1 0.168 0.834 0.625 1.0 Mg Mg3 1 0.660 0.336 0.125 1.0 Mg Mg4 1 0.666 0.331 0.625 1.0 Mg Mg5 1 0.660 0.824 0.125 1.0 Mg Mg6 1 0.666 0.835 0.625 1.0 Mg Mg7 1 0.336 0.179 0.381 1.0 Mg Mg8 1 0.336 0.179 0.869 1.0 Mg Mg9 1 0.336 0.657 0.381 1.0 Mg Mg10 1 0.336 0.657 0.869 1.0 Mg Mg11 1 0.841 0.170 0.365 1.0 Mg Mg12 1 0.841 0.170 0.885 1.0 Mg Mg13 1 0.825 0.663 0.388 1.0 Mg Mg14 1 0.825 0.663 0.862 1.0 V V15 1 0.172 0.336 0.125 1.0 [/CIF]

Sr2B5H3O11

P1

triclinic

Sr2B5H3O11 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(16), one O(19), one O(2), one O(21), one O(22), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one H(4), one O(10), one O(13), one O(15), one O(17), one O(18), one O(20), one O(3), one O(4), and one O(6) atom. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(16), one O(2), one O(3), and one O(8) atom. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(17), one O(19), one O(20), one O(22), one O(4), one O(5), one O(6), and one O(7) atom. There are ten inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(15), and one O(18) atom. In the second B site, B(2) is bonded to one O(17), one O(18), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(14), one O(15), one O(3), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(17), one O(5), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(16), one O(21), and one O(9) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(8) atom. In the seventh B site, B(7) is bonded to one O(1), one O(16), one O(19), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the eighth B site, B(8) is bonded to one O(10), one O(11), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the ninth B site, B(9) is bonded to one O(1), one O(12), one O(21), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the tenth B site, B(10) is bonded to one O(12), one O(19), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(13) and one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a linear geometry to one Sr(2), one O(20), and one O(22) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(20) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(22) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Sr(1), one Sr(3), one B(7), and one B(9) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Sr(1), one Sr(3), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one Sr(3), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Sr(2), one Sr(4), one B(2), and one B(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sr(4), one B(4), and one B(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one Sr(4), one B(3), and one B(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sr(4), one B(4), and one B(9) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(3), one B(10), and one B(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one B(10), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one B(1), and one B(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Sr(3), one B(6), and one B(8) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one Sr(3), one B(10), and one B(9) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Sr(2), one Sr(3), one H(1), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Sr(3), one B(3), and one B(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one B(1), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one Sr(3), one B(5), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one Sr(4), one B(2), and one B(4) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one B(1), and one B(2) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Sr(1), one Sr(4), one B(10), and one B(7) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Sr(2), one Sr(4), one H(4), and one H(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one B(5), and one B(9) atom. In the twenty-second O site, O(22) is bonded in a distorted water-like geometry to one Sr(1), one Sr(4), one H(4), and one H(6) atom.

Sr2B5H3O11 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(16), one O(19), one O(2), one O(21), one O(22), and one O(9) atom. The Sr(1)-O(1) bond length is 2.72 Å. The Sr(1)-O(12) bond length is 2.64 Å. The Sr(1)-O(16) bond length is 2.92 Å. The Sr(1)-O(19) bond length is 2.79 Å. The Sr(1)-O(2) bond length is 2.56 Å. The Sr(1)-O(21) bond length is 2.54 Å. The Sr(1)-O(22) bond length is 2.58 Å. The Sr(1)-O(9) bond length is 2.58 Å. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one H(4), one O(10), one O(13), one O(15), one O(17), one O(18), one O(20), one O(3), one O(4), and one O(6) atom. The Sr(2)-H(4) bond length is 2.76 Å. The Sr(2)-O(10) bond length is 2.71 Å. The Sr(2)-O(13) bond length is 2.63 Å. The Sr(2)-O(15) bond length is 2.66 Å. The Sr(2)-O(17) bond length is 2.95 Å. The Sr(2)-O(18) bond length is 2.60 Å. The Sr(2)-O(20) bond length is 2.62 Å. The Sr(2)-O(3) bond length is 2.65 Å. The Sr(2)-O(4) bond length is 2.95 Å. The Sr(2)-O(6) bond length is 2.66 Å. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(16), one O(2), one O(3), and one O(8) atom. The Sr(3)-O(1) bond length is 2.70 Å. The Sr(3)-O(11) bond length is 2.63 Å. The Sr(3)-O(12) bond length is 2.73 Å. The Sr(3)-O(13) bond length is 2.62 Å. The Sr(3)-O(14) bond length is 2.66 Å. The Sr(3)-O(16) bond length is 3.01 Å. The Sr(3)-O(2) bond length is 2.54 Å. The Sr(3)-O(3) bond length is 2.73 Å. The Sr(3)-O(8) bond length is 2.71 Å. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(17), one O(19), one O(20), one O(22), one O(4), one O(5), one O(6), and one O(7) atom. The Sr(4)-O(17) bond length is 2.89 Å. The Sr(4)-O(19) bond length is 2.77 Å. The Sr(4)-O(20) bond length is 2.51 Å. The Sr(4)-O(22) bond length is 2.54 Å. The Sr(4)-O(4) bond length is 2.77 Å. The Sr(4)-O(5) bond length is 2.54 Å. The Sr(4)-O(6) bond length is 2.61 Å. The Sr(4)-O(7) bond length is 2.60 Å. There are ten inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(15), and one O(18) atom. The B(1)-O(10) bond length is 1.38 Å. The B(1)-O(15) bond length is 1.38 Å. The B(1)-O(18) bond length is 1.37 Å. In the second B site, B(2) is bonded to one O(17), one O(18), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. The B(2)-O(17) bond length is 1.52 Å. The B(2)-O(18) bond length is 1.51 Å. The B(2)-O(3) bond length is 1.48 Å. The B(2)-O(4) bond length is 1.45 Å. In the third B site, B(3) is bonded to one O(14), one O(15), one O(3), and one O(6) atom to form corner-sharing BO4 tetrahedra. The B(3)-O(14) bond length is 1.51 Å. The B(3)-O(15) bond length is 1.49 Å. The B(3)-O(3) bond length is 1.47 Å. The B(3)-O(6) bond length is 1.48 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(17), one O(5), and one O(7) atom. The B(4)-O(17) bond length is 1.38 Å. The B(4)-O(5) bond length is 1.37 Å. The B(4)-O(7) bond length is 1.39 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(16), one O(21), and one O(9) atom. The B(5)-O(16) bond length is 1.38 Å. The B(5)-O(21) bond length is 1.38 Å. The B(5)-O(9) bond length is 1.38 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(8) atom. The B(6)-O(11) bond length is 1.38 Å. The B(6)-O(14) bond length is 1.38 Å. The B(6)-O(8) bond length is 1.37 Å. In the seventh B site, B(7) is bonded to one O(1), one O(16), one O(19), and one O(5) atom to form corner-sharing BO4 tetrahedra. The B(7)-O(1) bond length is 1.47 Å. The B(7)-O(16) bond length is 1.53 Å. The B(7)-O(19) bond length is 1.45 Å. The B(7)-O(5) bond length is 1.52 Å. In the eighth B site, B(8) is bonded to one O(10), one O(11), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. The B(8)-O(10) bond length is 1.48 Å. The B(8)-O(11) bond length is 1.49 Å. The B(8)-O(4) bond length is 1.47 Å. The B(8)-O(6) bond length is 1.49 Å. In the ninth B site, B(9) is bonded to one O(1), one O(12), one O(21), and one O(7) atom to form corner-sharing BO4 tetrahedra. The B(9)-O(1) bond length is 1.46 Å. The B(9)-O(12) bond length is 1.47 Å. The B(9)-O(21) bond length is 1.51 Å. The B(9)-O(7) bond length is 1.50 Å. In the tenth B site, B(10) is bonded to one O(12), one O(19), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. The B(10)-O(12) bond length is 1.48 Å. The B(10)-O(19) bond length is 1.47 Å. The B(10)-O(8) bond length is 1.48 Å. The B(10)-O(9) bond length is 1.50 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(13) and one O(2) atom. The H(1)-O(13) bond length is 1.16 Å. The H(1)-O(2) bond length is 1.29 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. The H(2)-O(13) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. The H(3)-O(2) bond length is 0.97 Å. In the fourth H site, H(4) is bonded in a linear geometry to one Sr(2), one O(20), and one O(22) atom. The H(4)-O(20) bond length is 1.14 Å. The H(4)-O(22) bond length is 1.30 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(20) atom. The H(5)-O(20) bond length is 0.97 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(22) atom. The H(6)-O(22) bond length is 0.97 Å. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Sr(1), one Sr(3), one B(7), and one B(9) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Sr(1), one Sr(3), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one Sr(3), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Sr(2), one Sr(4), one B(2), and one B(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sr(4), one B(4), and one B(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one Sr(4), one B(3), and one B(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sr(4), one B(4), and one B(9) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(3), one B(10), and one B(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one B(10), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one B(1), and one B(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Sr(3), one B(6), and one B(8) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one Sr(3), one B(10), and one B(9) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Sr(2), one Sr(3), one H(1), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Sr(3), one B(3), and one B(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one B(1), and one B(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one Sr(3), one B(5), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one Sr(4), one B(2), and one B(4) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Sr(2), one B(1), and one B(2) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Sr(1), one Sr(4), one B(10), and one B(7) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Sr(2), one Sr(4), one H(4), and one H(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one B(5), and one B(9) atom. In the twenty-second O site, O(22) is bonded in a distorted water-like geometry to one Sr(1), one Sr(4), one H(4), and one H(6) atom.

[CIF] data_Sr2B5H3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.574 _cell_length_b 6.620 _cell_length_c 11.511 _cell_angle_alpha 94.484 _cell_angle_beta 88.919 _cell_angle_gamma 118.732 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2B5H3O11 _chemical_formula_sum 'Sr4 B10 H6 O22' _cell_volume 437.843 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.236 0.525 0.232 1.0 Sr Sr1 1 0.432 0.528 0.746 1.0 Sr Sr2 1 0.387 0.127 0.437 1.0 Sr Sr3 1 0.881 0.121 0.943 1.0 B B4 1 0.956 0.657 0.738 1.0 B B5 1 0.344 0.999 0.764 1.0 B B6 1 0.031 0.032 0.658 1.0 B B7 1 0.341 0.103 0.989 1.0 B B8 1 0.759 0.621 0.222 1.0 B B9 1 0.840 0.115 0.496 1.0 B B10 1 0.587 0.172 0.166 1.0 B B11 1 0.771 0.214 0.703 1.0 B B12 1 0.151 0.952 0.181 1.0 B B13 1 0.837 0.032 0.270 1.0 H H14 1 0.349 0.615 0.484 1.0 H H15 1 0.621 0.657 0.513 1.0 H H16 1 0.089 0.647 0.487 1.0 H H17 1 0.438 0.614 0.985 1.0 H H18 1 0.706 0.631 0.993 1.0 H H19 1 0.170 0.631 0.002 1.0 O O20 1 0.378 0.979 0.211 1.0 O O21 1 0.226 0.692 0.439 1.0 O O22 1 0.276 0.090 0.667 1.0 O O23 1 0.577 0.026 0.758 1.0 O O24 1 0.559 0.180 0.036 1.0 O O25 1 0.988 0.206 0.726 1.0 O O26 1 0.148 0.017 0.059 1.0 O O27 1 0.787 0.121 0.382 1.0 O O28 1 0.681 0.775 0.256 1.0 O O29 1 0.789 0.435 0.755 1.0 O O30 1 0.735 0.203 0.575 1.0 O O31 1 0.083 0.086 0.266 1.0 O O32 1 0.459 0.537 0.518 1.0 O O33 1 0.979 0.027 0.531 1.0 O O34 1 0.875 0.797 0.698 1.0 O O35 1 0.600 0.391 0.227 1.0 O O36 1 0.302 0.115 0.874 1.0 O O37 1 0.186 0.741 0.765 1.0 O O38 1 0.797 0.153 0.178 1.0 O O39 1 0.624 0.695 0.953 1.0 O O40 1 0.981 0.697 0.182 1.0 O O41 1 0.218 0.514 0.008 1.0 [/CIF]

BaSrEuCrO6

P-1

triclinic

BaSrEuCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form EuO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second Eu site, Eu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form EuO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Eu(2)O6 octahedra and corners with four equivalent Eu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Eu(1)O6 octahedra and corners with four equivalent Eu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Eu(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Eu(2), and one Cr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Eu(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Eu(2), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Eu(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Eu(2), and one Cr(1) atom.

BaSrEuCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.82 Å. The Ba(1)-O(3) bond length is 2.81 Å. The Ba(1)-O(5) bond length is 2.60 Å. The Ba(1)-O(6) bond length is 2.73 Å. There is one shorter (2.64 Å) and one longer (2.93 Å) Ba(1)-O(1) bond length. There is one shorter (2.63 Å) and one longer (3.00 Å) Ba(1)-O(4) bond length. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Sr(1)-O(1) bond length is 2.83 Å. The Sr(1)-O(4) bond length is 2.79 Å. The Sr(1)-O(5) bond length is 2.64 Å. The Sr(1)-O(6) bond length is 2.56 Å. There is one shorter (2.57 Å) and one longer (2.86 Å) Sr(1)-O(2) bond length. There is one shorter (2.58 Å) and one longer (2.99 Å) Sr(1)-O(3) bond length. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form EuO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. Both Eu(1)-O(1) bond lengths are 2.32 Å. Both Eu(1)-O(3) bond lengths are 2.38 Å. Both Eu(1)-O(5) bond lengths are 2.31 Å. In the second Eu site, Eu(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form EuO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. Both Eu(2)-O(2) bond lengths are 2.36 Å. Both Eu(2)-O(4) bond lengths are 2.38 Å. Both Eu(2)-O(6) bond lengths are 2.37 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Eu(2)O6 octahedra and corners with four equivalent Eu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. Both Cr(1)-O(1) bond lengths are 1.93 Å. Both Cr(1)-O(3) bond lengths are 1.94 Å. Both Cr(1)-O(6) bond lengths are 1.92 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Eu(1)O6 octahedra and corners with four equivalent Eu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. Both Cr(2)-O(2) bond lengths are 1.98 Å. Both Cr(2)-O(4) bond lengths are 1.85 Å. Both Cr(2)-O(5) bond lengths are 1.96 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Eu(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Eu(2), and one Cr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Eu(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Eu(2), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Eu(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Eu(2), and one Cr(1) atom.

[CIF] data_BaSrEuCrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.860 _cell_length_b 5.974 _cell_length_c 8.354 _cell_angle_alpha 90.241 _cell_angle_beta 89.284 _cell_angle_gamma 89.089 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrEuCrO6 _chemical_formula_sum 'Ba2 Sr2 Eu2 Cr2 O12' _cell_volume 292.373 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.988 0.041 0.249 1.0 Ba Ba1 1 0.012 0.959 0.751 1.0 Sr Sr2 1 0.511 0.543 0.254 1.0 Sr Sr3 1 0.489 0.457 0.746 1.0 Eu Eu4 1 0.500 0.000 0.000 1.0 Eu Eu5 1 0.000 0.500 0.500 1.0 Cr Cr6 1 0.000 0.500 0.000 1.0 Cr Cr7 1 0.500 0.000 0.500 1.0 O O8 1 0.189 0.238 0.960 1.0 O O9 1 0.317 0.731 0.542 1.0 O O10 1 0.811 0.762 0.040 1.0 O O11 1 0.683 0.269 0.458 1.0 O O12 1 0.263 0.686 0.959 1.0 O O13 1 0.248 0.185 0.538 1.0 O O14 1 0.737 0.314 0.041 1.0 O O15 1 0.752 0.815 0.462 1.0 O O16 1 0.428 0.978 0.272 1.0 O O17 1 0.082 0.485 0.221 1.0 O O18 1 0.572 0.022 0.728 1.0 O O19 1 0.918 0.515 0.779 1.0 [/CIF]

GdNiSi2

Cmcm

orthorhombic

GdNiSi2 crystallizes in the orthorhombic Cmcm space group. Gd(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Si(2), and six equivalent Si(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to four equivalent Gd(1), one Si(1), and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Gd(1), one Ni(1), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Gd(1) and four equivalent Ni(1) atoms.

GdNiSi2 crystallizes in the orthorhombic Cmcm space group. Gd(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Si(2), and six equivalent Si(1) atoms. All Gd(1)-Ni(1) bond lengths are 3.07 Å. There are two shorter (3.07 Å) and two longer (3.10 Å) Gd(1)-Si(2) bond lengths. There are four shorter (3.03 Å) and two longer (3.14 Å) Gd(1)-Si(1) bond lengths. Ni(1) is bonded in a 9-coordinate geometry to four equivalent Gd(1), one Si(1), and four equivalent Si(2) atoms. The Ni(1)-Si(1) bond length is 2.26 Å. There are two shorter (2.30 Å) and two longer (2.32 Å) Ni(1)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Gd(1), one Ni(1), and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 2.39 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Gd(1) and four equivalent Ni(1) atoms.

[CIF] data_GdSi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.412 _cell_length_b 8.412 _cell_length_c 3.976 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 152.236 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdSi2Ni _chemical_formula_sum 'Gd2 Si4 Ni2' _cell_volume 131.082 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.894 0.106 0.750 1.0 Gd Gd1 1 0.106 0.894 0.250 1.0 Si Si2 1 0.541 0.459 0.750 1.0 Si Si3 1 0.459 0.541 0.250 1.0 Si Si4 1 0.250 0.750 0.750 1.0 Si Si5 1 0.750 0.250 0.250 1.0 Ni Ni6 1 0.679 0.321 0.750 1.0 Ni Ni7 1 0.321 0.679 0.250 1.0 [/CIF]

NdInO3

Pnma

orthorhombic

NdInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. In(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent In(1) atoms to form distorted corner-sharing ONd2In2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent In(1) atoms.

NdInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. There is one shorter (2.33 Å) and one longer (2.43 Å) Nd(1)-O(1) bond length. There are a spread of Nd(1)-O(2) bond distances ranging from 2.36-2.93 Å. In(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. Both In(1)-O(1) bond lengths are 2.18 Å. There are two shorter (2.15 Å) and two longer (2.18 Å) In(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent In(1) atoms to form distorted corner-sharing ONd2In2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent In(1) atoms.

[CIF] data_NdInO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.636 _cell_length_b 5.946 _cell_length_c 8.175 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdInO3 _chemical_formula_sum 'Nd4 In4 O12' _cell_volume 273.945 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.980 0.063 0.250 1.0 Nd Nd1 1 0.480 0.437 0.750 1.0 Nd Nd2 1 0.520 0.563 0.250 1.0 Nd Nd3 1 0.020 0.937 0.750 1.0 In In4 1 0.500 0.000 0.000 1.0 In In5 1 0.500 0.000 0.500 1.0 In In6 1 0.000 0.500 0.000 1.0 In In7 1 0.000 0.500 0.500 1.0 O O8 1 0.624 0.052 0.750 1.0 O O9 1 0.191 0.194 0.564 1.0 O O10 1 0.191 0.194 0.936 1.0 O O11 1 0.691 0.306 0.064 1.0 O O12 1 0.691 0.306 0.436 1.0 O O13 1 0.124 0.448 0.250 1.0 O O14 1 0.876 0.552 0.750 1.0 O O15 1 0.309 0.694 0.936 1.0 O O16 1 0.309 0.694 0.564 1.0 O O17 1 0.809 0.806 0.064 1.0 O O18 1 0.809 0.806 0.436 1.0 O O19 1 0.376 0.948 0.250 1.0 [/CIF]

NaCuZrS3

Cmcm

orthorhombic

NaCuZrS3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Zr(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SNa2Zr2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom.

NaCuZrS3 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Both Na(1)-S(1) bond lengths are 2.93 Å. All Na(1)-S(2) bond lengths are 3.05 Å. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Both Zr(1)-S(1) bond lengths are 2.66 Å. All Zr(1)-S(2) bond lengths are 2.59 Å. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Zr(1)S6 octahedra. Both Cu(1)-S(1) bond lengths are 2.33 Å. Both Cu(1)-S(2) bond lengths are 2.28 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Zr(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SNa2Zr2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), and one Cu(1) atom.

[CIF] data_NaZrCuS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.812 _cell_length_b 6.812 _cell_length_c 9.808 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 148.381 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrCuS3 _chemical_formula_sum 'Na2 Zr2 Cu2 S6' _cell_volume 238.597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.249 0.751 0.750 1.0 Na Na1 1 0.751 0.249 0.250 1.0 Zr Zr2 1 0.000 0.000 0.500 1.0 Zr Zr3 1 0.000 0.000 0.000 1.0 Cu Cu4 1 0.530 0.470 0.750 1.0 Cu Cu5 1 0.470 0.530 0.250 1.0 S S6 1 0.078 0.922 0.250 1.0 S S7 1 0.631 0.369 0.940 1.0 S S8 1 0.922 0.078 0.750 1.0 S S9 1 0.631 0.369 0.560 1.0 S S10 1 0.369 0.631 0.060 1.0 S S11 1 0.369 0.631 0.440 1.0 [/CIF]

Li3Cr3MnO8

R-3m

trigonal

Li3Cr3MnO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2MnCr2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi2MnCr2 square pyramids that share corners with nine equivalent O(2)Li2MnCr2 square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2MnCr2 square pyramids.

Li3Cr3MnO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(1)-O(1) bond lengths are 2.18 Å. All Li(1)-O(2) bond lengths are 2.17 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Cr(1)-O(1) bond lengths are 2.02 Å. All Cr(1)-O(2) bond lengths are 2.04 Å. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Cr(1)O6 octahedra. All Mn(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2MnCr2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi2MnCr2 square pyramids that share corners with nine equivalent O(2)Li2MnCr2 square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2MnCr2 square pyramids.

[CIF] data_Li3MnCr3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.321 _cell_length_b 10.321 _cell_length_c 14.609 _cell_angle_alpha 19.326 _cell_angle_beta 19.326 _cell_angle_gamma 33.309 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MnCr3O8 _chemical_formula_sum 'Li3 Mn1 Cr3 O8' _cell_volume 147.607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.500 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Mn Mn3 1 0.000 1.000 0.000 1.0 Cr Cr4 1 0.000 0.500 0.000 1.0 Cr Cr5 1 0.500 0.000 0.000 1.0 Cr Cr6 1 0.500 0.500 0.000 1.0 O O7 1 1.000 1.000 0.259 1.0 O O8 1 1.000 0.523 0.247 1.0 O O9 1 0.523 1.000 0.247 1.0 O O10 1 0.000 0.000 0.741 1.0 O O11 1 0.477 0.477 0.292 1.0 O O12 1 0.000 0.477 0.753 1.0 O O13 1 0.477 0.000 0.753 1.0 O O14 1 0.523 0.523 0.708 1.0 [/CIF]

Ce2Fe3Al

R-3m

trigonal

Ce2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ce(1), nine equivalent Fe(1), and three equivalent Al(1) atoms. Fe(1) is bonded to six equivalent Ce(1), four equivalent Fe(1), and two equivalent Al(1) atoms to form FeCe6Al2Fe4 cuboctahedra that share corners with four equivalent Al(1)Ce6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Ce6Al2Fe4 cuboctahedra, edges with six equivalent Fe(1)Ce6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Ce6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Ce6Al2Fe4 cuboctahedra. Al(1) is bonded to six equivalent Ce(1) and six equivalent Fe(1) atoms to form AlCe6Fe6 cuboctahedra that share corners with six equivalent Al(1)Ce6Fe6 cuboctahedra, corners with twelve equivalent Fe(1)Ce6Al2Fe4 cuboctahedra, edges with six equivalent Al(1)Ce6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Ce6Al2Fe4 cuboctahedra.

Ce2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ce(1), nine equivalent Fe(1), and three equivalent Al(1) atoms. There is one shorter (3.02 Å) and three longer (3.31 Å) Ce(1)-Ce(1) bond lengths. There are six shorter (3.05 Å) and three longer (3.18 Å) Ce(1)-Fe(1) bond lengths. All Ce(1)-Al(1) bond lengths are 3.12 Å. Fe(1) is bonded to six equivalent Ce(1), four equivalent Fe(1), and two equivalent Al(1) atoms to form FeCe6Al2Fe4 cuboctahedra that share corners with four equivalent Al(1)Ce6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Ce6Al2Fe4 cuboctahedra, edges with six equivalent Fe(1)Ce6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Ce6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Ce6Al2Fe4 cuboctahedra. All Fe(1)-Fe(1) bond lengths are 2.64 Å. Both Fe(1)-Al(1) bond lengths are 2.64 Å. Al(1) is bonded to six equivalent Ce(1) and six equivalent Fe(1) atoms to form AlCe6Fe6 cuboctahedra that share corners with six equivalent Al(1)Ce6Fe6 cuboctahedra, corners with twelve equivalent Fe(1)Ce6Al2Fe4 cuboctahedra, edges with six equivalent Al(1)Ce6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Ce6Al2Fe4 cuboctahedra.

[CIF] data_Ce2AlFe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.291 _cell_length_b 5.288 _cell_length_c 5.271 _cell_angle_alpha 90.000 _cell_angle_beta 59.901 _cell_angle_gamma 119.981 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2AlFe3 _chemical_formula_sum 'Ce2 Al1 Fe3' _cell_volume 104.133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.515 0.758 0.726 1.0 Ce Ce1 1 0.985 0.992 0.024 1.0 Al Al2 1 0.750 0.375 0.875 1.0 Fe Fe3 1 0.250 0.375 0.375 1.0 Fe Fe4 1 0.250 0.875 0.375 1.0 Fe Fe5 1 0.750 0.375 0.375 1.0 [/CIF]

Dy4CrSe7

Cm

monoclinic

Dy4CrSe7 crystallizes in the monoclinic Cm space group. There are four inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 7-coordinate geometry to one Se(4), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. In the second Dy site, Dy(2) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(4), and two equivalent Se(6) atoms. In the third Dy site, Dy(3) is bonded to one Se(5), one Se(6), two equivalent Se(3), and two equivalent Se(4) atoms to form DySe6 octahedra that share a cornercorner with one Dy(4)Se6 octahedra, a cornercorner with one Cr(1)Se6 octahedra, and edges with two equivalent Dy(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Dy site, Dy(4) is bonded to one Se(2), one Se(6), two equivalent Se(1), and two equivalent Se(7) atoms to form DySe6 octahedra that share a cornercorner with one Dy(3)Se6 octahedra, corners with two equivalent Cr(1)Se6 octahedra, edges with two equivalent Dy(4)Se6 octahedra, and edges with three equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-50°. Cr(1) is bonded to one Se(1), one Se(5), two equivalent Se(2), and two equivalent Se(7) atoms to form CrSe6 octahedra that share a cornercorner with one Dy(3)Se6 octahedra, corners with two equivalent Dy(4)Se6 octahedra, edges with two equivalent Cr(1)Se6 octahedra, and edges with three equivalent Dy(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Dy(2), two equivalent Dy(4), and one Cr(1) atom to form distorted SeDy4Cr trigonal bipyramids that share a cornercorner with one Se(5)Dy3Cr tetrahedra, corners with four equivalent Se(6)Dy4 tetrahedra, corners with two equivalent Se(3)Dy5 trigonal bipyramids, corners with two equivalent Se(4)Dy5 trigonal bipyramids, edges with two equivalent Se(2)Dy3Cr2 square pyramids, an edgeedge with one Se(6)Dy4 tetrahedra, an edgeedge with one Se(4)Dy5 trigonal bipyramid, and edges with two equivalent Se(1)Dy4Cr trigonal bipyramids. In the second Se site, Se(2) is bonded to one Dy(4), two equivalent Dy(1), and two equivalent Cr(1) atoms to form SeDy3Cr2 square pyramids that share a cornercorner with one Se(6)Dy4 tetrahedra, corners with four equivalent Se(5)Dy3Cr tetrahedra, corners with two equivalent Se(3)Dy5 trigonal bipyramids, corners with two equivalent Se(4)Dy5 trigonal bipyramids, edges with two equivalent Se(2)Dy3Cr2 square pyramids, an edgeedge with one Se(5)Dy3Cr tetrahedra, an edgeedge with one Se(3)Dy5 trigonal bipyramid, and edges with two equivalent Se(1)Dy4Cr trigonal bipyramids. In the third Se site, Se(3) is bonded to one Dy(2), two equivalent Dy(1), and two equivalent Dy(3) atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent Se(2)Dy3Cr2 square pyramids, corners with four equivalent Se(5)Dy3Cr tetrahedra, corners with two equivalent Se(1)Dy4Cr trigonal bipyramids, corners with two equivalent Se(4)Dy5 trigonal bipyramids, an edgeedge with one Se(2)Dy3Cr2 square pyramid, an edgeedge with one Se(5)Dy3Cr tetrahedra, edges with two equivalent Se(6)Dy4 tetrahedra, edges with two equivalent Se(3)Dy5 trigonal bipyramids, and edges with three equivalent Se(4)Dy5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Dy(1), two equivalent Dy(2), and two equivalent Dy(3) atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent Se(2)Dy3Cr2 square pyramids, corners with four equivalent Se(6)Dy4 tetrahedra, corners with two equivalent Se(1)Dy4Cr trigonal bipyramids, corners with two equivalent Se(3)Dy5 trigonal bipyramids, an edgeedge with one Se(6)Dy4 tetrahedra, edges with two equivalent Se(5)Dy3Cr tetrahedra, an edgeedge with one Se(1)Dy4Cr trigonal bipyramid, edges with two equivalent Se(4)Dy5 trigonal bipyramids, and edges with three equivalent Se(3)Dy5 trigonal bipyramids. In the fifth Se site, Se(5) is bonded to one Dy(3), two equivalent Dy(1), and one Cr(1) atom to form distorted SeDy3Cr tetrahedra that share corners with four equivalent Se(2)Dy3Cr2 square pyramids, a cornercorner with one Se(6)Dy4 tetrahedra, corners with two equivalent Se(5)Dy3Cr tetrahedra, a cornercorner with one Se(1)Dy4Cr trigonal bipyramid, corners with four equivalent Se(3)Dy5 trigonal bipyramids, an edgeedge with one Se(2)Dy3Cr2 square pyramid, an edgeedge with one Se(3)Dy5 trigonal bipyramid, and edges with two equivalent Se(4)Dy5 trigonal bipyramids. In the sixth Se site, Se(6) is bonded to one Dy(3), one Dy(4), and two equivalent Dy(2) atoms to form SeDy4 tetrahedra that share a cornercorner with one Se(2)Dy3Cr2 square pyramid, a cornercorner with one Se(5)Dy3Cr tetrahedra, corners with two equivalent Se(6)Dy4 tetrahedra, corners with four equivalent Se(1)Dy4Cr trigonal bipyramids, corners with four equivalent Se(4)Dy5 trigonal bipyramids, an edgeedge with one Se(1)Dy4Cr trigonal bipyramid, an edgeedge with one Se(4)Dy5 trigonal bipyramid, and edges with two equivalent Se(3)Dy5 trigonal bipyramids. In the seventh Se site, Se(7) is bonded in a rectangular see-saw-like geometry to two equivalent Dy(4) and two equivalent Cr(1) atoms.

Dy4CrSe7 crystallizes in the monoclinic Cm space group. There are four inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 7-coordinate geometry to one Se(4), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(5) atoms. The Dy(1)-Se(4) bond length is 3.24 Å. Both Dy(1)-Se(2) bond lengths are 2.99 Å. Both Dy(1)-Se(3) bond lengths are 3.00 Å. Both Dy(1)-Se(5) bond lengths are 2.88 Å. In the second Dy site, Dy(2) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(4), and two equivalent Se(6) atoms. The Dy(2)-Se(3) bond length is 3.11 Å. Both Dy(2)-Se(1) bond lengths are 3.07 Å. Both Dy(2)-Se(4) bond lengths are 2.99 Å. Both Dy(2)-Se(6) bond lengths are 2.84 Å. In the third Dy site, Dy(3) is bonded to one Se(5), one Se(6), two equivalent Se(3), and two equivalent Se(4) atoms to form DySe6 octahedra that share a cornercorner with one Dy(4)Se6 octahedra, a cornercorner with one Cr(1)Se6 octahedra, and edges with two equivalent Dy(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Dy(3)-Se(5) bond length is 2.81 Å. The Dy(3)-Se(6) bond length is 2.81 Å. Both Dy(3)-Se(3) bond lengths are 2.86 Å. Both Dy(3)-Se(4) bond lengths are 2.85 Å. In the fourth Dy site, Dy(4) is bonded to one Se(2), one Se(6), two equivalent Se(1), and two equivalent Se(7) atoms to form DySe6 octahedra that share a cornercorner with one Dy(3)Se6 octahedra, corners with two equivalent Cr(1)Se6 octahedra, edges with two equivalent Dy(4)Se6 octahedra, and edges with three equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-50°. The Dy(4)-Se(2) bond length is 2.81 Å. The Dy(4)-Se(6) bond length is 2.83 Å. Both Dy(4)-Se(1) bond lengths are 2.93 Å. Both Dy(4)-Se(7) bond lengths are 2.80 Å. Cr(1) is bonded to one Se(1), one Se(5), two equivalent Se(2), and two equivalent Se(7) atoms to form CrSe6 octahedra that share a cornercorner with one Dy(3)Se6 octahedra, corners with two equivalent Dy(4)Se6 octahedra, edges with two equivalent Cr(1)Se6 octahedra, and edges with three equivalent Dy(4)Se6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. The Cr(1)-Se(1) bond length is 2.65 Å. The Cr(1)-Se(5) bond length is 2.57 Å. Both Cr(1)-Se(2) bond lengths are 2.74 Å. Both Cr(1)-Se(7) bond lengths are 2.69 Å. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Dy(2), two equivalent Dy(4), and one Cr(1) atom to form distorted SeDy4Cr trigonal bipyramids that share a cornercorner with one Se(5)Dy3Cr tetrahedra, corners with four equivalent Se(6)Dy4 tetrahedra, corners with two equivalent Se(3)Dy5 trigonal bipyramids, corners with two equivalent Se(4)Dy5 trigonal bipyramids, edges with two equivalent Se(2)Dy3Cr2 square pyramids, an edgeedge with one Se(6)Dy4 tetrahedra, an edgeedge with one Se(4)Dy5 trigonal bipyramid, and edges with two equivalent Se(1)Dy4Cr trigonal bipyramids. In the second Se site, Se(2) is bonded to one Dy(4), two equivalent Dy(1), and two equivalent Cr(1) atoms to form SeDy3Cr2 square pyramids that share a cornercorner with one Se(6)Dy4 tetrahedra, corners with four equivalent Se(5)Dy3Cr tetrahedra, corners with two equivalent Se(3)Dy5 trigonal bipyramids, corners with two equivalent Se(4)Dy5 trigonal bipyramids, edges with two equivalent Se(2)Dy3Cr2 square pyramids, an edgeedge with one Se(5)Dy3Cr tetrahedra, an edgeedge with one Se(3)Dy5 trigonal bipyramid, and edges with two equivalent Se(1)Dy4Cr trigonal bipyramids. In the third Se site, Se(3) is bonded to one Dy(2), two equivalent Dy(1), and two equivalent Dy(3) atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent Se(2)Dy3Cr2 square pyramids, corners with four equivalent Se(5)Dy3Cr tetrahedra, corners with two equivalent Se(1)Dy4Cr trigonal bipyramids, corners with two equivalent Se(4)Dy5 trigonal bipyramids, an edgeedge with one Se(2)Dy3Cr2 square pyramid, an edgeedge with one Se(5)Dy3Cr tetrahedra, edges with two equivalent Se(6)Dy4 tetrahedra, edges with two equivalent Se(3)Dy5 trigonal bipyramids, and edges with three equivalent Se(4)Dy5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Dy(1), two equivalent Dy(2), and two equivalent Dy(3) atoms to form distorted SeDy5 trigonal bipyramids that share corners with two equivalent Se(2)Dy3Cr2 square pyramids, corners with four equivalent Se(6)Dy4 tetrahedra, corners with two equivalent Se(1)Dy4Cr trigonal bipyramids, corners with two equivalent Se(3)Dy5 trigonal bipyramids, an edgeedge with one Se(6)Dy4 tetrahedra, edges with two equivalent Se(5)Dy3Cr tetrahedra, an edgeedge with one Se(1)Dy4Cr trigonal bipyramid, edges with two equivalent Se(4)Dy5 trigonal bipyramids, and edges with three equivalent Se(3)Dy5 trigonal bipyramids. In the fifth Se site, Se(5) is bonded to one Dy(3), two equivalent Dy(1), and one Cr(1) atom to form distorted SeDy3Cr tetrahedra that share corners with four equivalent Se(2)Dy3Cr2 square pyramids, a cornercorner with one Se(6)Dy4 tetrahedra, corners with two equivalent Se(5)Dy3Cr tetrahedra, a cornercorner with one Se(1)Dy4Cr trigonal bipyramid, corners with four equivalent Se(3)Dy5 trigonal bipyramids, an edgeedge with one Se(2)Dy3Cr2 square pyramid, an edgeedge with one Se(3)Dy5 trigonal bipyramid, and edges with two equivalent Se(4)Dy5 trigonal bipyramids. In the sixth Se site, Se(6) is bonded to one Dy(3), one Dy(4), and two equivalent Dy(2) atoms to form SeDy4 tetrahedra that share a cornercorner with one Se(2)Dy3Cr2 square pyramid, a cornercorner with one Se(5)Dy3Cr tetrahedra, corners with two equivalent Se(6)Dy4 tetrahedra, corners with four equivalent Se(1)Dy4Cr trigonal bipyramids, corners with four equivalent Se(4)Dy5 trigonal bipyramids, an edgeedge with one Se(1)Dy4Cr trigonal bipyramid, an edgeedge with one Se(4)Dy5 trigonal bipyramid, and edges with two equivalent Se(3)Dy5 trigonal bipyramids. In the seventh Se site, Se(7) is bonded in a rectangular see-saw-like geometry to two equivalent Dy(4) and two equivalent Cr(1) atoms.

[CIF] data_Dy4CrSe7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.826 _cell_length_b 6.826 _cell_length_c 11.953 _cell_angle_alpha 75.067 _cell_angle_beta 75.067 _cell_angle_gamma 33.910 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy4CrSe7 _chemical_formula_sum 'Dy4 Cr1 Se7' _cell_volume 299.191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.694 0.694 0.208 1.0 Dy Dy1 1 0.307 0.307 0.801 1.0 Dy Dy2 1 0.998 0.998 0.008 1.0 Dy Dy3 1 0.113 0.113 0.562 1.0 Cr Cr4 1 0.884 0.884 0.425 1.0 Se Se5 1 0.748 0.748 0.634 1.0 Se Se6 1 0.273 0.273 0.352 1.0 Se Se7 1 0.335 0.335 0.051 1.0 Se Se8 1 0.660 0.660 0.949 1.0 Se Se9 1 0.030 0.030 0.231 1.0 Se Se10 1 0.965 0.965 0.785 1.0 Se Se11 1 0.492 0.492 0.494 1.0 [/CIF]

Mg5Si6

Cm

monoclinic

Mg5Si6 crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one Si(1), one Si(2), one Si(6), and one Si(9) atom. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Si(3), one Si(4), and one Si(7) atom. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Si(1), one Si(12), one Si(4), one Si(9), two equivalent Si(5), and two equivalent Si(8) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(10), one Si(6), two equivalent Si(11), two equivalent Si(3), and two equivalent Si(7) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(11), one Si(7), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(9) atoms. In the seventh Mg site, Mg(7) is bonded in a 6-coordinate geometry to one Si(5), one Si(8), two equivalent Si(12), and two equivalent Si(3) atoms. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to two equivalent Si(11), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(7) atoms. In the ninth Mg site, Mg(9) is bonded in a 8-coordinate geometry to one Si(11), two equivalent Si(1), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. In the tenth Mg site, Mg(10) is bonded in a 7-coordinate geometry to one Si(5), two equivalent Si(1), two equivalent Si(12), and two equivalent Si(9) atoms. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(10), two equivalent Mg(6), two equivalent Mg(9), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(9), one Si(1), and one Si(10) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(11), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(8), one Si(3), and two equivalent Si(5) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(10), one Mg(7), two equivalent Mg(3), two equivalent Si(12), and two equivalent Si(4) atoms. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(10), and two equivalent Si(11) atoms. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(11), and two equivalent Si(10) atoms. In the eighth Si site, Si(8) is bonded in a 5-coordinate geometry to one Mg(7), two equivalent Mg(3), and two equivalent Si(9) atoms. In the ninth Si site, Si(9) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(10), two equivalent Mg(6), one Si(12), and two equivalent Si(8) atoms. In the tenth Si site, Si(10) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(2), one Si(6), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a 10-coordinate geometry to one Mg(5), one Mg(9), two equivalent Mg(4), two equivalent Mg(8), one Si(3), one Si(7), and two equivalent Si(6) atoms. In the twelfth Si site, Si(12) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(7), one Si(9), and two equivalent Si(5) atoms.

Mg5Si6 crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one Si(1), one Si(2), one Si(6), and one Si(9) atom. The Mg(1)-Si(1) bond length is 2.84 Å. The Mg(1)-Si(2) bond length is 2.80 Å. The Mg(1)-Si(6) bond length is 2.85 Å. The Mg(1)-Si(9) bond length is 2.86 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Si(3), one Si(4), and one Si(7) atom. The Mg(2)-Si(3) bond length is 2.98 Å. The Mg(2)-Si(4) bond length is 2.68 Å. The Mg(2)-Si(7) bond length is 2.96 Å. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Si(1), one Si(12), one Si(4), one Si(9), two equivalent Si(5), and two equivalent Si(8) atoms. The Mg(3)-Si(1) bond length is 2.67 Å. The Mg(3)-Si(12) bond length is 3.05 Å. The Mg(3)-Si(4) bond length is 3.04 Å. The Mg(3)-Si(9) bond length is 2.68 Å. Both Mg(3)-Si(5) bond lengths are 2.65 Å. Both Mg(3)-Si(8) bond lengths are 3.04 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(10), one Si(6), two equivalent Si(11), two equivalent Si(3), and two equivalent Si(7) atoms. The Mg(4)-Si(10) bond length is 3.07 Å. The Mg(4)-Si(6) bond length is 3.01 Å. Both Mg(4)-Si(11) bond lengths are 3.19 Å. Both Mg(4)-Si(3) bond lengths are 2.80 Å. Both Mg(4)-Si(7) bond lengths are 2.94 Å. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(11), one Si(7), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. The Mg(5)-Si(11) bond length is 3.12 Å. The Mg(5)-Si(7) bond length is 3.01 Å. Both Mg(5)-Si(10) bond lengths are 3.15 Å. Both Mg(5)-Si(2) bond lengths are 2.80 Å. Both Mg(5)-Si(6) bond lengths are 2.98 Å. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(9) atoms. Both Mg(6)-Si(1) bond lengths are 2.93 Å. Both Mg(6)-Si(2) bond lengths are 2.83 Å. Both Mg(6)-Si(9) bond lengths are 2.88 Å. In the seventh Mg site, Mg(7) is bonded in a 6-coordinate geometry to one Si(5), one Si(8), two equivalent Si(12), and two equivalent Si(3) atoms. The Mg(7)-Si(5) bond length is 2.61 Å. The Mg(7)-Si(8) bond length is 2.91 Å. Both Mg(7)-Si(12) bond lengths are 2.79 Å. Both Mg(7)-Si(3) bond lengths are 2.68 Å. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to two equivalent Si(11), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(7) atoms. Both Mg(8)-Si(11) bond lengths are 3.00 Å. Both Mg(8)-Si(3) bond lengths are 2.97 Å. Both Mg(8)-Si(4) bond lengths are 2.83 Å. Both Mg(8)-Si(7) bond lengths are 2.93 Å. In the ninth Mg site, Mg(9) is bonded in a 8-coordinate geometry to one Si(11), two equivalent Si(1), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. The Mg(9)-Si(11) bond length is 3.27 Å. Both Mg(9)-Si(1) bond lengths are 2.81 Å. Both Mg(9)-Si(10) bond lengths are 2.98 Å. Both Mg(9)-Si(2) bond lengths are 2.95 Å. Both Mg(9)-Si(6) bond lengths are 2.94 Å. In the tenth Mg site, Mg(10) is bonded in a 7-coordinate geometry to one Si(5), two equivalent Si(1), two equivalent Si(12), and two equivalent Si(9) atoms. The Mg(10)-Si(5) bond length is 2.93 Å. Both Mg(10)-Si(1) bond lengths are 2.83 Å. Both Mg(10)-Si(12) bond lengths are 2.98 Å. Both Mg(10)-Si(9) bond lengths are 2.94 Å. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(10), two equivalent Mg(6), two equivalent Mg(9), and one Si(2) atom. The Si(1)-Si(2) bond length is 2.39 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(9), one Si(1), and one Si(10) atom. The Si(2)-Si(10) bond length is 2.39 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(11), and one Si(4) atom. The Si(3)-Si(11) bond length is 2.38 Å. The Si(3)-Si(4) bond length is 2.44 Å. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(8), one Si(3), and two equivalent Si(5) atoms. Both Si(4)-Si(5) bond lengths are 2.51 Å. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(10), one Mg(7), two equivalent Mg(3), two equivalent Si(12), and two equivalent Si(4) atoms. Both Si(5)-Si(12) bond lengths are 2.77 Å. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(10), and two equivalent Si(11) atoms. The Si(6)-Si(10) bond length is 2.61 Å. Both Si(6)-Si(11) bond lengths are 2.46 Å. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(11), and two equivalent Si(10) atoms. The Si(7)-Si(11) bond length is 2.60 Å. Both Si(7)-Si(10) bond lengths are 2.47 Å. In the eighth Si site, Si(8) is bonded in a 5-coordinate geometry to one Mg(7), two equivalent Mg(3), and two equivalent Si(9) atoms. Both Si(8)-Si(9) bond lengths are 2.59 Å. In the ninth Si site, Si(9) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(10), two equivalent Mg(6), one Si(12), and two equivalent Si(8) atoms. The Si(9)-Si(12) bond length is 2.41 Å. In the tenth Si site, Si(10) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(2), one Si(6), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a 10-coordinate geometry to one Mg(5), one Mg(9), two equivalent Mg(4), two equivalent Mg(8), one Si(3), one Si(7), and two equivalent Si(6) atoms. In the twelfth Si site, Si(12) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(7), one Si(9), and two equivalent Si(5) atoms.

[CIF] data_Mg5Si6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.579 _cell_length_b 14.579 _cell_length_c 7.109 _cell_angle_alpha 84.980 _cell_angle_beta 84.980 _cell_angle_gamma 15.617 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Si6 _chemical_formula_sum 'Mg10 Si12' _cell_volume 405.137 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.078 0.078 0.744 1.0 Mg Mg1 1 0.832 0.832 0.032 1.0 Mg Mg2 1 0.962 0.962 0.272 1.0 Mg Mg3 1 0.248 0.248 0.861 1.0 Mg Mg4 1 0.656 0.656 0.904 1.0 Mg Mg5 1 0.537 0.537 0.077 1.0 Mg Mg6 1 0.355 0.355 0.734 1.0 Mg Mg7 1 0.289 0.289 0.342 1.0 Mg Mg8 1 0.616 0.616 0.413 1.0 Mg Mg9 1 0.498 0.498 0.592 1.0 Si Si10 1 0.049 0.049 0.374 1.0 Si Si11 1 0.106 0.106 0.112 1.0 Si Si12 1 0.797 0.797 0.649 1.0 Si Si13 1 0.858 0.858 0.385 1.0 Si Si14 1 0.410 0.410 0.423 1.0 Si Si15 1 0.173 0.173 0.593 1.0 Si Si16 1 0.732 0.732 0.166 1.0 Si Si17 1 0.428 0.428 0.989 1.0 Si Si18 1 0.984 0.984 0.898 1.0 Si Si19 1 0.182 0.182 0.224 1.0 Si Si20 1 0.723 0.723 0.533 1.0 Si Si21 1 0.923 0.923 0.685 1.0 [/CIF]

Li3Fe8(BO3)8

P1

triclinic

Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O5 trigonal bipyramid, a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and an edgeedge with one Fe(5)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(3)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(14), one O(18), one O(23), and one O(3) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form edge-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Fe(4)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Fe(7)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form edge-sharing FeO5 trigonal bipyramids. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Fe(5)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(6), and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(8), and one B(1) atom.

Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O5 trigonal bipyramid, a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(16) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(7) bond length is 2.08 Å. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(3)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O5 trigonal bipyramid. The Li(2)-O(11) bond length is 2.05 Å. The Li(2)-O(15) bond length is 2.04 Å. The Li(2)-O(2) bond length is 1.95 Å. The Li(2)-O(6) bond length is 2.04 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(14), one O(18), one O(23), and one O(3) atom. The Li(3)-O(14) bond length is 1.90 Å. The Li(3)-O(18) bond length is 2.16 Å. The Li(3)-O(23) bond length is 2.15 Å. The Li(3)-O(3) bond length is 1.99 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form edge-sharing FeO5 trigonal bipyramids. The Fe(1)-O(12) bond length is 1.95 Å. The Fe(1)-O(20) bond length is 1.88 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(4) bond length is 2.12 Å. The Fe(1)-O(9) bond length is 1.95 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Fe(4)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.30 Å. The Fe(2)-O(10) bond length is 2.07 Å. The Fe(2)-O(11) bond length is 1.98 Å. The Fe(2)-O(19) bond length is 2.03 Å. The Fe(2)-O(6) bond length is 2.22 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(3)-O(12) bond length is 2.18 Å. The Fe(3)-O(18) bond length is 2.13 Å. The Fe(3)-O(2) bond length is 1.98 Å. The Fe(3)-O(3) bond length is 2.15 Å. The Fe(3)-O(8) bond length is 2.16 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(4)-O(1) bond length is 2.05 Å. The Fe(4)-O(10) bond length is 1.98 Å. The Fe(4)-O(17) bond length is 1.89 Å. The Fe(4)-O(4) bond length is 1.99 Å. The Fe(4)-O(9) bond length is 2.09 Å. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Fe(7)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. The Fe(5)-O(15) bond length is 2.01 Å. The Fe(5)-O(16) bond length is 2.21 Å. The Fe(5)-O(21) bond length is 1.96 Å. The Fe(5)-O(24) bond length is 1.93 Å. The Fe(5)-O(7) bond length is 1.89 Å. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form edge-sharing FeO5 trigonal bipyramids. The Fe(6)-O(13) bond length is 2.12 Å. The Fe(6)-O(18) bond length is 2.07 Å. The Fe(6)-O(22) bond length is 1.98 Å. The Fe(6)-O(23) bond length is 1.89 Å. The Fe(6)-O(8) bond length is 1.93 Å. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Fe(5)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(7)-O(13) bond length is 1.99 Å. The Fe(7)-O(16) bond length is 1.97 Å. The Fe(7)-O(21) bond length is 2.06 Å. The Fe(7)-O(22) bond length is 2.03 Å. The Fe(7)-O(5) bond length is 1.92 Å. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Fe(8)-O(14) bond length is 1.99 Å. The Fe(8)-O(15) bond length is 2.21 Å. The Fe(8)-O(19) bond length is 2.11 Å. The Fe(8)-O(24) bond length is 2.23 Å. The Fe(8)-O(6) bond length is 2.10 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. The B(1)-O(24) bond length is 1.38 Å. The B(1)-O(7) bond length is 1.37 Å. The B(1)-O(9) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. The B(2)-O(10) bond length is 1.38 Å. The B(2)-O(23) bond length is 1.38 Å. The B(2)-O(8) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. The B(3)-O(13) bond length is 1.40 Å. The B(3)-O(4) bond length is 1.39 Å. The B(3)-O(5) bond length is 1.38 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. The B(4)-O(14) bond length is 1.36 Å. The B(4)-O(3) bond length is 1.43 Å. The B(4)-O(6) bond length is 1.39 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. The B(5)-O(12) bond length is 1.38 Å. The B(5)-O(20) bond length is 1.35 Å. The B(5)-O(21) bond length is 1.41 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. The B(6)-O(11) bond length is 1.36 Å. The B(6)-O(19) bond length is 1.36 Å. The B(6)-O(22) bond length is 1.44 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. The B(7)-O(1) bond length is 1.40 Å. The B(7)-O(16) bond length is 1.43 Å. The B(7)-O(17) bond length is 1.35 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. The B(8)-O(15) bond length is 1.42 Å. The B(8)-O(18) bond length is 1.41 Å. The B(8)-O(2) bond length is 1.35 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(6), and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(8), and one B(1) atom.

[CIF] data_Li3Fe8(BO3)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.250 _cell_length_b 9.206 _cell_length_c 10.085 _cell_angle_alpha 89.198 _cell_angle_beta 88.854 _cell_angle_gamma 88.554 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Fe8(BO3)8 _chemical_formula_sum 'Li3 Fe8 B8 O24' _cell_volume 487.153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.324 0.329 0.412 1.0 Li Li1 1 0.326 0.325 0.919 1.0 Li Li2 1 0.829 0.824 0.902 1.0 Fe Fe3 1 0.175 0.836 0.635 1.0 Fe Fe4 1 0.183 0.502 0.128 1.0 Fe Fe5 1 0.313 0.002 0.878 1.0 Fe Fe6 1 0.326 0.668 0.375 1.0 Fe Fe7 1 0.677 0.334 0.636 1.0 Fe Fe8 1 0.666 0.005 0.126 1.0 Fe Fe9 1 0.835 0.158 0.375 1.0 Fe Fe10 1 0.821 0.501 0.880 1.0 B B11 1 0.165 0.502 0.619 1.0 B B12 1 0.166 0.837 0.130 1.0 B B13 1 0.342 0.002 0.382 1.0 B B14 1 0.333 0.665 0.875 1.0 B B15 1 0.662 0.002 0.630 1.0 B B16 1 0.677 0.328 0.125 1.0 B B17 1 0.833 0.494 0.378 1.0 B B18 1 0.827 0.168 0.878 1.0 O O19 1 0.096 0.495 0.353 1.0 O O20 1 0.084 0.176 0.878 1.0 O O21 1 0.184 0.788 0.834 1.0 O O22 1 0.244 0.871 0.429 1.0 O O23 1 0.197 0.129 0.383 1.0 O O24 1 0.209 0.538 0.910 1.0 O O25 1 0.329 0.384 0.611 1.0 O O26 1 0.326 0.946 0.087 1.0 O O27 1 0.248 0.638 0.577 1.0 O O28 1 0.266 0.711 0.185 1.0 O O29 1 0.419 0.332 0.115 1.0 O O30 1 0.409 0.992 0.668 1.0 O O31 1 0.594 0.002 0.334 1.0 O O32 1 0.590 0.676 0.880 1.0 O O33 1 0.673 0.286 0.831 1.0 O O34 1 0.728 0.359 0.419 1.0 O O35 1 0.676 0.612 0.368 1.0 O O36 1 0.696 0.046 0.925 1.0 O O37 1 0.831 0.436 0.082 1.0 O O38 1 0.828 0.890 0.647 1.0 O O39 1 0.743 0.136 0.574 1.0 O O40 1 0.794 0.197 0.178 1.0 O O41 1 0.908 0.851 0.108 1.0 O O42 1 0.917 0.486 0.664 1.0 [/CIF]

RbNbO3

P-1

triclinic

RbNbO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(5), and three equivalent O(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(1), three equivalent Rb(3), and one Nb(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(3), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Rb(2), one Rb(3), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Rb(2), two equivalent Rb(3), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms.

RbNbO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Rb(1)-O(1) bond lengths are 2.98 Å. Both Rb(1)-O(2) bond lengths are 3.34 Å. Both Rb(1)-O(3) bond lengths are 2.81 Å. In the second Rb site, Rb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Both Rb(2)-O(1) bond lengths are 2.77 Å. Both Rb(2)-O(4) bond lengths are 2.78 Å. Both Rb(2)-O(5) bond lengths are 3.14 Å. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(5), and three equivalent O(2) atoms. The Rb(3)-O(1) bond length is 2.84 Å. The Rb(3)-O(3) bond length is 3.30 Å. The Rb(3)-O(4) bond length is 3.06 Å. There is one shorter (3.01 Å) and one longer (3.31 Å) Rb(3)-O(5) bond length. There are a spread of Rb(3)-O(2) bond distances ranging from 2.86-3.03 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Nb(1)-O(1) bond length is 1.81 Å. The Nb(1)-O(3) bond length is 1.98 Å. The Nb(1)-O(4) bond length is 1.94 Å. The Nb(1)-O(5) bond length is 2.10 Å. There is one shorter (2.07 Å) and one longer (2.50 Å) Nb(1)-O(6) bond length. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Nb(2)-O(2) bond length is 1.81 Å. The Nb(2)-O(3) bond length is 2.01 Å. The Nb(2)-O(4) bond length is 2.06 Å. The Nb(2)-O(5) bond length is 1.94 Å. There is one shorter (2.09 Å) and one longer (2.41 Å) Nb(2)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), one Rb(3), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(1), three equivalent Rb(3), and one Nb(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Rb(1), one Rb(3), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Rb(2), one Rb(3), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Rb(2), two equivalent Rb(3), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms.

[CIF] data_RbNbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.146 _cell_length_b 8.472 _cell_length_c 8.992 _cell_angle_alpha 114.210 _cell_angle_beta 93.501 _cell_angle_gamma 94.760 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNbO3 _chemical_formula_sum 'Rb4 Nb4 O12' _cell_volume 354.335 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.500 0.500 0.000 1.0 Rb Rb1 1 0.500 0.500 0.500 1.0 Rb Rb2 1 0.911 0.202 0.595 1.0 Rb Rb3 1 0.089 0.798 0.405 1.0 Nb Nb4 1 0.997 0.783 0.855 1.0 Nb Nb5 1 0.003 0.217 0.145 1.0 Nb Nb6 1 0.474 0.988 0.188 1.0 Nb Nb7 1 0.526 0.012 0.812 1.0 O O8 1 0.153 0.441 0.230 1.0 O O9 1 0.847 0.559 0.770 1.0 O O10 1 0.599 0.890 0.318 1.0 O O11 1 0.401 0.110 0.682 1.0 O O12 1 0.216 0.783 0.044 1.0 O O13 1 0.784 0.217 0.956 1.0 O O14 1 0.715 0.221 0.275 1.0 O O15 1 0.285 0.779 0.725 1.0 O O16 1 0.797 0.875 0.703 1.0 O O17 1 0.203 0.125 0.297 1.0 O O18 1 0.736 0.925 0.009 1.0 O O19 1 0.264 0.075 0.991 1.0 [/CIF]

MgFe2(SbO4)2

P1

triclinic

MgFe2(SbO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Sb(2)O5 trigonal bipyramids and edges with two equivalent Sb(1)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form SbO6 octahedra that share corners with three equivalent Sb(2)O5 trigonal bipyramids and edges with two equivalent Fe(1)O6 octahedra. In the second Sb site, Sb(2) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted SbO5 trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Sb(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Sb(1), and one Sb(2) atom.

MgFe2(SbO4)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(7) atom. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(3) bond length is 1.93 Å. The Mg(1)-O(4) bond length is 1.98 Å. The Mg(1)-O(7) bond length is 2.06 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Sb(2)O5 trigonal bipyramids and edges with two equivalent Sb(1)O6 octahedra. The Fe(1)-O(1) bond length is 2.12 Å. The Fe(1)-O(3) bond length is 2.09 Å. The Fe(1)-O(4) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 2.17 Å. The Fe(1)-O(6) bond length is 2.52 Å. The Fe(1)-O(7) bond length is 2.12 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. The Fe(2)-O(1) bond length is 2.26 Å. The Fe(2)-O(2) bond length is 2.16 Å. The Fe(2)-O(5) bond length is 1.94 Å. The Fe(2)-O(7) bond length is 2.25 Å. The Fe(2)-O(8) bond length is 2.16 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form SbO6 octahedra that share corners with three equivalent Sb(2)O5 trigonal bipyramids and edges with two equivalent Fe(1)O6 octahedra. The Sb(1)-O(2) bond length is 2.12 Å. The Sb(1)-O(3) bond length is 1.98 Å. The Sb(1)-O(4) bond length is 1.98 Å. The Sb(1)-O(5) bond length is 1.94 Å. The Sb(1)-O(6) bond length is 2.07 Å. The Sb(1)-O(8) bond length is 2.12 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted SbO5 trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. The Sb(2)-O(1) bond length is 2.02 Å. The Sb(2)-O(2) bond length is 2.01 Å. The Sb(2)-O(6) bond length is 1.97 Å. The Sb(2)-O(7) bond length is 2.02 Å. The Sb(2)-O(8) bond length is 2.00 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Fe(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Sb(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Sb(1), and one Sb(2) atom.

[CIF] data_MgFe2(SbO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.385 _cell_length_b 6.068 _cell_length_c 6.379 _cell_angle_alpha 85.572 _cell_angle_beta 116.808 _cell_angle_gamma 60.150 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe2(SbO4)2 _chemical_formula_sum 'Mg1 Fe2 Sb2 O8' _cell_volume 176.175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.259 0.935 0.791 1.0 Fe Fe1 1 0.741 0.752 0.502 1.0 Fe Fe2 1 0.507 0.400 0.093 1.0 Sb Sb3 1 0.261 0.270 0.471 1.0 Sb Sb4 1 1.000 0.939 0.062 1.0 O O5 1 0.044 0.780 0.805 1.0 O O6 1 0.569 0.241 0.819 1.0 O O7 1 0.483 0.868 0.647 1.0 O O8 1 0.037 0.338 0.625 1.0 O O9 1 0.483 0.198 0.322 1.0 O O10 1 0.012 0.696 0.298 1.0 O O11 1 0.412 0.784 0.169 1.0 O O12 1 0.942 0.239 0.193 1.0 [/CIF]

Ag4I(PO4)

P2_1/m

monoclinic

Ag4I(PO4) crystallizes in the monoclinic P2_1/m space group. There are five inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one O(6), two equivalent O(1), and one I(2) atom. In the second Ag site, Ag(2) is bonded in a distorted bent 120 degrees geometry to one O(4), one O(5), one I(1), and two equivalent I(2) atoms. In the third Ag site, Ag(3) is bonded to one O(2), one O(3), two equivalent O(5), and one I(2) atom to form distorted AgIO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the fourth Ag site, Ag(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one I(1) atom. In the fifth Ag site, Ag(5) is bonded in a 4-coordinate geometry to one O(6), two equivalent O(1), and one I(1) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Ag(3)IO4 trigonal pyramids. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Ag(3)IO4 trigonal pyramid. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Ag(5), two equivalent Ag(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ag(5), two equivalent Ag(1), and one P(2) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ag(3), two equivalent Ag(4), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ag(3), two equivalent Ag(4), and one P(2) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Ag(2) and one P(2) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ag(2), one Ag(3), one Ag(4), and one P(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to one Ag(5), two equivalent Ag(2), and two equivalent Ag(4) atoms. In the second I site, I(2) is bonded in a 7-coordinate geometry to one Ag(3), two equivalent Ag(1), and four equivalent Ag(2) atoms.

Ag4I(PO4) crystallizes in the monoclinic P2_1/m space group. There are five inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one O(6), two equivalent O(1), and one I(2) atom. The Ag(1)-O(6) bond length is 2.39 Å. There is one shorter (2.38 Å) and one longer (2.44 Å) Ag(1)-O(1) bond length. The Ag(1)-I(2) bond length is 2.75 Å. In the second Ag site, Ag(2) is bonded in a distorted bent 120 degrees geometry to one O(4), one O(5), one I(1), and two equivalent I(2) atoms. The Ag(2)-O(4) bond length is 2.34 Å. The Ag(2)-O(5) bond length is 2.45 Å. The Ag(2)-I(1) bond length is 2.95 Å. There is one shorter (2.99 Å) and one longer (3.32 Å) Ag(2)-I(2) bond length. In the third Ag site, Ag(3) is bonded to one O(2), one O(3), two equivalent O(5), and one I(2) atom to form distorted AgIO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Ag(3)-O(2) bond length is 2.70 Å. The Ag(3)-O(3) bond length is 2.46 Å. Both Ag(3)-O(5) bond lengths are 2.45 Å. The Ag(3)-I(2) bond length is 3.45 Å. In the fourth Ag site, Ag(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one I(1) atom. The Ag(4)-O(2) bond length is 2.45 Å. The Ag(4)-O(3) bond length is 2.36 Å. The Ag(4)-O(5) bond length is 2.43 Å. The Ag(4)-I(1) bond length is 2.85 Å. In the fifth Ag site, Ag(5) is bonded in a 4-coordinate geometry to one O(6), two equivalent O(1), and one I(1) atom. The Ag(5)-O(6) bond length is 2.53 Å. Both Ag(5)-O(1) bond lengths are 2.42 Å. The Ag(5)-I(1) bond length is 2.81 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Ag(3)IO4 trigonal pyramids. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. Both P(1)-O(5) bond lengths are 1.58 Å. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Ag(3)IO4 trigonal pyramid. The P(2)-O(3) bond length is 1.58 Å. The P(2)-O(4) bond length is 1.55 Å. Both P(2)-O(1) bond lengths are 1.57 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Ag(5), two equivalent Ag(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ag(5), two equivalent Ag(1), and one P(2) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ag(3), two equivalent Ag(4), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ag(3), two equivalent Ag(4), and one P(2) atom. In the fifth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Ag(2) and one P(2) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ag(2), one Ag(3), one Ag(4), and one P(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to one Ag(5), two equivalent Ag(2), and two equivalent Ag(4) atoms. In the second I site, I(2) is bonded in a 7-coordinate geometry to one Ag(3), two equivalent Ag(1), and four equivalent Ag(2) atoms.

[CIF] data_Ag4PIO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.928 _cell_length_b 9.316 _cell_length_c 11.315 _cell_angle_alpha 71.479 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag4PIO4 _chemical_formula_sum 'Ag16 P4 I4 O16' _cell_volume 692.500 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.036 0.356 0.924 1.0 Ag Ag1 1 0.538 0.994 0.782 1.0 Ag Ag2 1 0.750 0.621 0.308 1.0 Ag Ag3 1 0.038 0.006 0.218 1.0 Ag Ag4 1 0.536 0.644 0.076 1.0 Ag Ag5 1 0.462 0.006 0.218 1.0 Ag Ag6 1 0.250 0.379 0.692 1.0 Ag Ag7 1 0.018 0.290 0.460 1.0 Ag Ag8 1 0.464 0.356 0.924 1.0 Ag Ag9 1 0.482 0.290 0.460 1.0 Ag Ag10 1 0.964 0.644 0.076 1.0 Ag Ag11 1 0.962 0.994 0.782 1.0 Ag Ag12 1 0.250 0.314 0.220 1.0 Ag Ag13 1 0.982 0.710 0.540 1.0 Ag Ag14 1 0.750 0.686 0.780 1.0 Ag Ag15 1 0.518 0.710 0.540 1.0 P P16 1 0.250 0.637 0.324 1.0 P P17 1 0.750 0.363 0.676 1.0 P P18 1 0.250 0.693 0.799 1.0 P P19 1 0.750 0.307 0.201 1.0 I I20 1 0.750 0.948 0.570 1.0 I I21 1 0.250 0.096 0.976 1.0 I I22 1 0.750 0.904 0.024 1.0 I I23 1 0.250 0.052 0.430 1.0 O O24 1 0.435 0.623 0.875 1.0 O O25 1 0.250 0.494 0.442 1.0 O O26 1 0.750 0.351 0.325 1.0 O O27 1 0.250 0.868 0.770 1.0 O O28 1 0.250 0.649 0.675 1.0 O O29 1 0.936 0.267 0.674 1.0 O O30 1 0.750 0.132 0.230 1.0 O O31 1 0.565 0.377 0.125 1.0 O O32 1 0.065 0.623 0.875 1.0 O O33 1 0.750 0.408 0.799 1.0 O O34 1 0.250 0.592 0.201 1.0 O O35 1 0.935 0.377 0.125 1.0 O O36 1 0.436 0.733 0.326 1.0 O O37 1 0.750 0.506 0.558 1.0 O O38 1 0.564 0.267 0.674 1.0 O O39 1 0.064 0.733 0.326 1.0 [/CIF]

Zr2Ni2Sn

P4_2/mnm

tetragonal

Zr2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to six equivalent Ni(1) and four equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and four equivalent Sn(1) atoms. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and two equivalent Sn(1) atoms. Sn(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Ni(1) atoms to form a mixture of distorted face and corner-sharing SnZr8Ni4 cuboctahedra.

Zr2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to six equivalent Ni(1) and four equivalent Sn(1) atoms. There are four shorter (2.68 Å) and two longer (2.74 Å) Zr(1)-Ni(1) bond lengths. All Zr(1)-Sn(1) bond lengths are 3.12 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) and four equivalent Sn(1) atoms. There are two shorter (2.66 Å) and four longer (2.80 Å) Zr(2)-Ni(1) bond lengths. All Zr(2)-Sn(1) bond lengths are 3.19 Å. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and two equivalent Sn(1) atoms. Both Ni(1)-Sn(1) bond lengths are 2.82 Å. Sn(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Ni(1) atoms to form a mixture of distorted face and corner-sharing SnZr8Ni4 cuboctahedra.

[CIF] data_Zr2Ni2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.111 _cell_length_b 7.111 _cell_length_c 6.854 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ni2Sn _chemical_formula_sum 'Zr8 Ni8 Sn4' _cell_volume 346.603 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.183 0.183 0.000 1.0 Zr Zr1 1 0.683 0.317 0.500 1.0 Zr Zr2 1 0.317 0.683 0.500 1.0 Zr Zr3 1 0.817 0.817 0.000 1.0 Zr Zr4 1 0.655 0.345 0.000 1.0 Zr Zr5 1 0.845 0.845 0.500 1.0 Zr Zr6 1 0.155 0.155 0.500 1.0 Zr Zr7 1 0.345 0.655 0.000 1.0 Ni Ni8 1 0.375 0.375 0.285 1.0 Ni Ni9 1 0.875 0.125 0.785 1.0 Ni Ni10 1 0.125 0.875 0.785 1.0 Ni Ni11 1 0.625 0.625 0.285 1.0 Ni Ni12 1 0.125 0.875 0.215 1.0 Ni Ni13 1 0.875 0.125 0.215 1.0 Ni Ni14 1 0.375 0.375 0.715 1.0 Ni Ni15 1 0.625 0.625 0.715 1.0 Sn Sn16 1 0.500 0.000 0.250 1.0 Sn Sn17 1 0.500 0.000 0.750 1.0 Sn Sn18 1 0.000 0.500 0.250 1.0 Sn Sn19 1 0.000 0.500 0.750 1.0 [/CIF]

Pb2GeS4

P2_1/c

monoclinic

Pb2GeS4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), and two equivalent S(1) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one S(3), one S(4), and two equivalent S(2) atoms. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Pb(1) and one Ge(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Pb(1), two equivalent Pb(2), and one Ge(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one Ge(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Ge(1) atom.

Pb2GeS4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), and two equivalent S(1) atoms. The Pb(1)-S(2) bond length is 2.87 Å. The Pb(1)-S(3) bond length is 2.85 Å. The Pb(1)-S(4) bond length is 3.16 Å. There is one shorter (2.81 Å) and one longer (3.21 Å) Pb(1)-S(1) bond length. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one S(3), one S(4), and two equivalent S(2) atoms. The Pb(2)-S(3) bond length is 2.86 Å. The Pb(2)-S(4) bond length is 2.84 Å. There is one shorter (2.98 Å) and one longer (2.99 Å) Pb(2)-S(2) bond length. Ge(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. The Ge(1)-S(1) bond length is 2.22 Å. The Ge(1)-S(2) bond length is 2.21 Å. The Ge(1)-S(3) bond length is 2.23 Å. The Ge(1)-S(4) bond length is 2.20 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Pb(1) and one Ge(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Pb(1), two equivalent Pb(2), and one Ge(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one Ge(1) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Ge(1) atom.

[CIF] data_Ge(PbS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.293 _cell_length_b 8.047 _cell_length_c 10.904 _cell_angle_alpha 65.471 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge(PbS2)2 _chemical_formula_sum 'Ge4 Pb8 S16' _cell_volume 741.818 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.810 0.283 0.006 1.0 Ge Ge1 1 0.310 0.717 0.494 1.0 Ge Ge2 1 0.190 0.717 0.994 1.0 Ge Ge3 1 0.690 0.283 0.506 1.0 Pb Pb4 1 0.549 0.596 0.151 1.0 Pb Pb5 1 0.327 0.039 0.661 1.0 Pb Pb6 1 0.827 0.961 0.839 1.0 Pb Pb7 1 0.673 0.961 0.339 1.0 Pb Pb8 1 0.451 0.404 0.849 1.0 Pb Pb9 1 0.951 0.596 0.651 1.0 Pb Pb10 1 0.049 0.404 0.349 1.0 Pb Pb11 1 0.173 0.039 0.161 1.0 S S12 1 0.204 0.447 0.598 1.0 S S13 1 0.089 0.778 0.796 1.0 S S14 1 0.022 0.751 0.127 1.0 S S15 1 0.864 0.080 0.557 1.0 S S16 1 0.704 0.553 0.902 1.0 S S17 1 0.796 0.553 0.402 1.0 S S18 1 0.589 0.222 0.704 1.0 S S19 1 0.296 0.447 0.098 1.0 S S20 1 0.522 0.249 0.373 1.0 S S21 1 0.978 0.249 0.873 1.0 S S22 1 0.411 0.778 0.296 1.0 S S23 1 0.364 0.920 0.943 1.0 S S24 1 0.636 0.080 0.057 1.0 S S25 1 0.911 0.222 0.204 1.0 S S26 1 0.478 0.751 0.627 1.0 S S27 1 0.136 0.920 0.443 1.0 [/CIF]

NaBaPrBiO6

F-43m

cubic

NaBaPrBiO6 crystallizes in the cubic F-43m space group. The structure consists of four 7440-23-5 atoms inside a BaPrBiO6 framework. In the BaPrBiO6 framework, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Pr(1), and one Bi(1) atom.

NaBaPrBiO6 crystallizes in the cubic F-43m space group. The structure consists of four 7440-23-5 atoms inside a BaPrBiO6 framework. In the BaPrBiO6 framework, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.15 Å. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pr(1)-O(1) bond lengths are 2.33 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-O(1) bond lengths are 2.12 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Pr(1), and one Bi(1) atom.

[CIF] data_BaNaPrBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.288 _cell_length_b 6.288 _cell_length_c 6.288 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaPrBiO6 _chemical_formula_sum 'Ba1 Na1 Pr1 Bi1 O6' _cell_volume 175.797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.250 0.250 1.0 Na Na1 1 0.750 0.750 0.750 1.0 Pr Pr2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 O O4 1 0.762 0.238 0.238 1.0 O O5 1 0.238 0.762 0.762 1.0 O O6 1 0.762 0.238 0.762 1.0 O O7 1 0.238 0.762 0.238 1.0 O O8 1 0.762 0.762 0.238 1.0 O O9 1 0.238 0.238 0.762 1.0 [/CIF]

CsSO4

P2_1/c

monoclinic

CsSO4 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(1), two equivalent O(3), three equivalent O(4), and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom.

CsSO4 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(1), two equivalent O(3), three equivalent O(4), and four equivalent O(2) atoms. There is one shorter (3.54 Å) and one longer (3.70 Å) Cs(1)-O(1) bond length. There is one shorter (3.13 Å) and one longer (3.34 Å) Cs(1)-O(3) bond length. There are a spread of Cs(1)-O(4) bond distances ranging from 3.11-3.23 Å. There are a spread of Cs(1)-O(2) bond distances ranging from 3.40-3.76 Å. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The S(1)-O(1) bond length is 1.69 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(4) bond length is 1.46 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom.

[CIF] data_CsSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.548 _cell_length_b 6.669 _cell_length_c 9.928 _cell_angle_alpha 56.675 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSO4 _chemical_formula_sum 'Cs4 S4 O16' _cell_volume 472.886 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.380 0.077 0.653 1.0 Cs Cs1 1 0.120 0.077 0.153 1.0 Cs Cs2 1 0.620 0.923 0.347 1.0 Cs Cs3 1 0.880 0.923 0.847 1.0 S S4 1 0.142 0.563 0.640 1.0 S S5 1 0.358 0.563 0.140 1.0 S S6 1 0.858 0.437 0.360 1.0 S S7 1 0.642 0.437 0.860 1.0 O O8 1 0.987 0.585 0.528 1.0 O O9 1 0.513 0.585 0.028 1.0 O O10 1 0.013 0.415 0.472 1.0 O O11 1 0.487 0.415 0.972 1.0 O O12 1 0.278 0.647 0.534 1.0 O O13 1 0.222 0.647 0.034 1.0 O O14 1 0.722 0.353 0.466 1.0 O O15 1 0.778 0.353 0.966 1.0 O O16 1 0.086 0.726 0.683 1.0 O O17 1 0.414 0.726 0.183 1.0 O O18 1 0.914 0.274 0.317 1.0 O O19 1 0.586 0.274 0.817 1.0 O O20 1 0.150 0.310 0.772 1.0 O O21 1 0.350 0.310 0.272 1.0 O O22 1 0.850 0.690 0.228 1.0 O O23 1 0.650 0.690 0.728 1.0 [/CIF]

GdSm(MnNi4)2

Pmm2

orthorhombic

GdSm(MnNi4)2 crystallizes in the orthorhombic Pmm2 space group. Gd(1) is bonded in a 18-coordinate geometry to one Mn(1), two equivalent Mn(2), one Ni(2), two equivalent Ni(1), four equivalent Ni(3), four equivalent Ni(5), and four equivalent Ni(6) atoms. Sm(1) is bonded in a 18-coordinate geometry to one Mn(2), two equivalent Mn(1), one Ni(1), two equivalent Ni(2), four equivalent Ni(4), four equivalent Ni(5), and four equivalent Ni(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Gd(1), two equivalent Sm(1), one Ni(2), two equivalent Ni(1), two equivalent Ni(4), and four equivalent Ni(5) atoms to form distorted MnSm2GdNi9 cuboctahedra that share corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, corners with five equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, edges with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, a faceface with one Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra. In the second Mn site, Mn(2) is bonded to two equivalent Gd(1), one Sm(1), one Ni(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(6) atoms to form distorted MnSmGd2Ni9 cuboctahedra that share corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with five equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, corners with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, edges with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, a faceface with one Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Gd(1), one Sm(1), one Mn(2), two equivalent Mn(1), two equivalent Ni(3), and four equivalent Ni(5) atoms to form NiSmGd2Mn3Ni6 cuboctahedra that share corners with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with five equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, edges with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, a faceface with one Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to one Gd(1), two equivalent Sm(1), one Mn(1), two equivalent Mn(2), two equivalent Ni(4), and four equivalent Ni(6) atoms to form NiSm2GdMn3Ni6 cuboctahedra that share corners with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with five equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, edges with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, a faceface with one Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra. In the third Ni site, Ni(3) is bonded to four equivalent Gd(1), two equivalent Mn(2), two equivalent Ni(1), two equivalent Ni(5), and two equivalent Ni(6) atoms to form distorted NiGd4Mn2Ni6 cuboctahedra that share corners with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, edges with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to four equivalent Sm(1), two equivalent Mn(1), two equivalent Ni(2), two equivalent Ni(5), and two equivalent Ni(6) atoms to form distorted NiSm4Mn2Ni6 cuboctahedra that share corners with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent Gd(1), two equivalent Sm(1), two equivalent Mn(1), one Ni(3), one Ni(4), two equivalent Ni(1), and two equivalent Ni(5) atoms to form distorted NiSm2Gd2Mn2Ni6 cuboctahedra that share corners with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with two equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, corners with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with ten equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, edges with two equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to two equivalent Gd(1), two equivalent Sm(1), two equivalent Mn(2), one Ni(3), one Ni(4), two equivalent Ni(2), and two equivalent Ni(6) atoms to form distorted NiSm2Gd2Mn2Ni6 cuboctahedra that share corners with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with two equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, corners with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, corners with ten equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, edges with two equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra.

GdSm(MnNi4)2 crystallizes in the orthorhombic Pmm2 space group. Gd(1) is bonded in a 18-coordinate geometry to one Mn(1), two equivalent Mn(2), one Ni(2), two equivalent Ni(1), four equivalent Ni(3), four equivalent Ni(5), and four equivalent Ni(6) atoms. The Gd(1)-Mn(1) bond length is 2.87 Å. Both Gd(1)-Mn(2) bond lengths are 2.88 Å. The Gd(1)-Ni(2) bond length is 2.87 Å. Both Gd(1)-Ni(1) bond lengths are 2.88 Å. All Gd(1)-Ni(3) bond lengths are 3.18 Å. All Gd(1)-Ni(5) bond lengths are 3.17 Å. All Gd(1)-Ni(6) bond lengths are 3.17 Å. Sm(1) is bonded in a 18-coordinate geometry to one Mn(2), two equivalent Mn(1), one Ni(1), two equivalent Ni(2), four equivalent Ni(4), four equivalent Ni(5), and four equivalent Ni(6) atoms. The Sm(1)-Mn(2) bond length is 2.89 Å. Both Sm(1)-Mn(1) bond lengths are 2.88 Å. The Sm(1)-Ni(1) bond length is 2.89 Å. Both Sm(1)-Ni(2) bond lengths are 2.89 Å. All Sm(1)-Ni(4) bond lengths are 3.18 Å. All Sm(1)-Ni(5) bond lengths are 3.18 Å. All Sm(1)-Ni(6) bond lengths are 3.18 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Gd(1), two equivalent Sm(1), one Ni(2), two equivalent Ni(1), two equivalent Ni(4), and four equivalent Ni(5) atoms to form distorted MnSm2GdNi9 cuboctahedra that share corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, corners with five equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, edges with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, a faceface with one Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra. The Mn(1)-Ni(2) bond length is 2.89 Å. Both Mn(1)-Ni(1) bond lengths are 2.88 Å. Both Mn(1)-Ni(4) bond lengths are 2.45 Å. All Mn(1)-Ni(5) bond lengths are 2.45 Å. In the second Mn site, Mn(2) is bonded to two equivalent Gd(1), one Sm(1), one Ni(1), two equivalent Ni(2), two equivalent Ni(3), and four equivalent Ni(6) atoms to form distorted MnSmGd2Ni9 cuboctahedra that share corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with five equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, corners with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, edges with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, a faceface with one Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra. The Mn(2)-Ni(1) bond length is 2.86 Å. Both Mn(2)-Ni(2) bond lengths are 2.88 Å. Both Mn(2)-Ni(3) bond lengths are 2.45 Å. All Mn(2)-Ni(6) bond lengths are 2.45 Å. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Gd(1), one Sm(1), one Mn(2), two equivalent Mn(1), two equivalent Ni(3), and four equivalent Ni(5) atoms to form NiSmGd2Mn3Ni6 cuboctahedra that share corners with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with five equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, edges with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, a faceface with one Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra. Both Ni(1)-Ni(3) bond lengths are 2.42 Å. All Ni(1)-Ni(5) bond lengths are 2.43 Å. In the second Ni site, Ni(2) is bonded to one Gd(1), two equivalent Sm(1), one Mn(1), two equivalent Mn(2), two equivalent Ni(4), and four equivalent Ni(6) atoms to form NiSm2GdMn3Ni6 cuboctahedra that share corners with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with five equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with eight equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, edges with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, a faceface with one Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with eight equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra. Both Ni(2)-Ni(4) bond lengths are 2.43 Å. All Ni(2)-Ni(6) bond lengths are 2.43 Å. In the third Ni site, Ni(3) is bonded to four equivalent Gd(1), two equivalent Mn(2), two equivalent Ni(1), two equivalent Ni(5), and two equivalent Ni(6) atoms to form distorted NiGd4Mn2Ni6 cuboctahedra that share corners with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, edges with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra. Both Ni(3)-Ni(5) bond lengths are 2.46 Å. Both Ni(3)-Ni(6) bond lengths are 2.53 Å. In the fourth Ni site, Ni(4) is bonded to four equivalent Sm(1), two equivalent Mn(1), two equivalent Ni(2), two equivalent Ni(5), and two equivalent Ni(6) atoms to form distorted NiSm4Mn2Ni6 cuboctahedra that share corners with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with four equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, corners with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with four equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra. Both Ni(4)-Ni(5) bond lengths are 2.53 Å. Both Ni(4)-Ni(6) bond lengths are 2.46 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent Gd(1), two equivalent Sm(1), two equivalent Mn(1), one Ni(3), one Ni(4), two equivalent Ni(1), and two equivalent Ni(5) atoms to form distorted NiSm2Gd2Mn2Ni6 cuboctahedra that share corners with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with two equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, corners with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, corners with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, corners with ten equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, edges with two equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with four equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra. There is one shorter (2.47 Å) and one longer (2.52 Å) Ni(5)-Ni(5) bond length. In the sixth Ni site, Ni(6) is bonded to two equivalent Gd(1), two equivalent Sm(1), two equivalent Mn(2), one Ni(3), one Ni(4), two equivalent Ni(2), and two equivalent Ni(6) atoms to form distorted NiSm2Gd2Mn2Ni6 cuboctahedra that share corners with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, corners with two equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, corners with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, corners with four equivalent Mn(1)Sm2GdNi9 cuboctahedra, corners with four equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, corners with ten equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, edges with two equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, edges with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, edges with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Mn(1)Sm2GdNi9 cuboctahedra, faces with two equivalent Ni(3)Gd4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(5)Sm2Gd2Mn2Ni6 cuboctahedra, faces with two equivalent Ni(4)Sm4Mn2Ni6 cuboctahedra, faces with two equivalent Ni(1)SmGd2Mn3Ni6 cuboctahedra, faces with four equivalent Mn(2)SmGd2Ni9 cuboctahedra, faces with four equivalent Ni(6)Sm2Gd2Mn2Ni6 cuboctahedra, and faces with four equivalent Ni(2)Sm2GdMn3Ni6 cuboctahedra. There is one shorter (2.46 Å) and one longer (2.53 Å) Ni(6)-Ni(6) bond length.

[CIF] data_SmGd(MnNi4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.940 _cell_length_b 4.989 _cell_length_c 8.639 _cell_angle_alpha 90.014 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmGd(MnNi4)2 _chemical_formula_sum 'Sm1 Gd1 Mn2 Ni8' _cell_volume 169.804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.000 0.500 0.500 1.0 Gd Gd1 1 0.000 0.000 1.000 1.0 Mn Mn2 1 0.000 1.000 0.333 1.0 Mn Mn3 1 0.000 0.500 0.834 1.0 Ni Ni4 1 0.000 0.500 0.165 1.0 Ni Ni5 1 0.000 1.000 0.668 1.0 Ni Ni6 1 0.500 0.500 0.002 1.0 Ni Ni7 1 0.500 0.000 0.502 1.0 Ni Ni8 1 0.500 0.253 0.248 1.0 Ni Ni9 1 0.500 0.754 0.749 1.0 Ni Ni10 1 0.500 0.747 0.248 1.0 Ni Ni11 1 0.500 0.246 0.749 1.0 [/CIF]

ThCd2

P6/mmm

hexagonal

ThCd2 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 14-coordinate geometry to two equivalent Th(1) and twelve equivalent Cd(1) atoms. Cd(1) is bonded in a 11-coordinate geometry to six equivalent Th(1) and five equivalent Cd(1) atoms.

ThCd2 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 14-coordinate geometry to two equivalent Th(1) and twelve equivalent Cd(1) atoms. Both Th(1)-Th(1) bond lengths are 3.39 Å. All Th(1)-Cd(1) bond lengths are 3.39 Å. Cd(1) is bonded in a 11-coordinate geometry to six equivalent Th(1) and five equivalent Cd(1) atoms. There are three shorter (2.94 Å) and two longer (3.39 Å) Cd(1)-Cd(1) bond lengths.

[CIF] data_ThCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.089 _cell_length_b 5.089 _cell_length_c 3.390 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThCd2 _chemical_formula_sum 'Th1 Cd2' _cell_volume 76.038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.000 0.000 0.000 1.0 Cd Cd1 1 0.333 0.667 0.500 1.0 Cd Cd2 1 0.667 0.333 0.500 1.0 [/CIF]

LiFeBO3

P-1

triclinic

LiFeBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Fe(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom.

LiFeBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.17 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(6) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 2.19 Å. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.61 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(5) bond length is 1.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(6) bond length is 2.38 Å. There is one shorter (2.09 Å) and one longer (2.32 Å) Fe(1)-O(2) bond length. There is one shorter (2.08 Å) and one longer (2.29 Å) Fe(1)-O(3) bond length. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Fe(2)-O(5) bond length is 2.40 Å. The Fe(2)-O(6) bond length is 2.08 Å. There is one shorter (2.09 Å) and one longer (2.31 Å) Fe(2)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.28 Å) Fe(2)-O(4) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.38 Å. The B(1)-O(5) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The B(2)-O(2) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Fe(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom.

[CIF] data_LiFeBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.707 _cell_length_b 7.401 _cell_length_c 6.670 _cell_angle_alpha 89.991 _cell_angle_beta 76.991 _cell_angle_gamma 90.019 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeBO3 _chemical_formula_sum 'Li4 Fe4 B4 O12' _cell_volume 274.526 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.104 0.276 0.754 1.0 Li Li1 1 0.396 0.774 0.746 1.0 Li Li2 1 0.604 0.226 0.254 1.0 Li Li3 1 0.896 0.724 0.246 1.0 Fe Fe4 1 0.269 0.512 0.410 1.0 Fe Fe5 1 0.731 0.488 0.590 1.0 Fe Fe6 1 0.232 0.011 0.089 1.0 Fe Fe7 1 0.768 0.989 0.911 1.0 B B8 1 0.067 0.328 0.176 1.0 B B9 1 0.434 0.828 0.324 1.0 B B10 1 0.566 0.172 0.676 1.0 B B11 1 0.933 0.672 0.824 1.0 O O12 1 0.968 0.200 0.065 1.0 O O13 1 0.533 0.701 0.434 1.0 O O14 1 0.467 0.299 0.566 1.0 O O15 1 0.032 0.800 0.935 1.0 O O16 1 0.070 0.537 0.711 1.0 O O17 1 0.568 0.964 0.211 1.0 O O18 1 0.432 0.036 0.788 1.0 O O19 1 0.930 0.463 0.289 1.0 O O20 1 0.307 0.316 0.182 1.0 O O21 1 0.194 0.814 0.317 1.0 O O22 1 0.806 0.186 0.683 1.0 O O23 1 0.693 0.684 0.818 1.0 [/CIF]

AgMnO2

R-3m

trigonal

AgMnO2 crystallizes in the trigonal R-3m space group. Mn(1) is bonded to six equivalent O(1) atoms to form edge-sharing MnO6 octahedra. Ag(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Mn(1) and one Ag(1) atom to form a mixture of distorted edge and corner-sharing OMn3Ag tetrahedra.

AgMnO2 crystallizes in the trigonal R-3m space group. Mn(1) is bonded to six equivalent O(1) atoms to form edge-sharing MnO6 octahedra. All Mn(1)-O(1) bond lengths are 2.06 Å. Ag(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Ag(1)-O(1) bond lengths are 2.11 Å. O(1) is bonded to three equivalent Mn(1) and one Ag(1) atom to form a mixture of distorted edge and corner-sharing OMn3Ag tetrahedra.

[CIF] data_MnAgO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.122 _cell_length_b 3.122 _cell_length_c 6.491 _cell_angle_alpha 103.917 _cell_angle_beta 103.916 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAgO2 _chemical_formula_sum 'Mn1 Ag1 O2' _cell_volume 52.643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.000 1.000 0.000 1.0 Mn Mn1 1 0.500 0.500 0.500 1.0 O O2 1 0.887 0.887 0.661 1.0 O O3 1 0.113 0.113 0.339 1.0 [/CIF]

BeF3NH4

P2_12_12_1

orthorhombic

BeF3NH4 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeF3 clusters. In each BeF3 cluster, Be(1) is bonded in a trigonal planar geometry to one F(1), one F(2), and one F(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Be(1) atom. In the second F site, F(3) is bonded in a single-bond geometry to one Be(1) atom. In the third F site, F(2) is bonded in a single-bond geometry to one Be(1) atom.

BeF3NH4 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeF3 clusters. In each BeF3 cluster, Be(1) is bonded in a trigonal planar geometry to one F(1), one F(2), and one F(3) atom. The Be(1)-F(1) bond length is 1.48 Å. The Be(1)-F(2) bond length is 1.47 Å. The Be(1)-F(3) bond length is 1.49 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Be(1) atom. In the second F site, F(3) is bonded in a single-bond geometry to one Be(1) atom. In the third F site, F(2) is bonded in a single-bond geometry to one Be(1) atom.

[CIF] data_BeH4NF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.371 _cell_length_b 6.018 _cell_length_c 13.958 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeH4NF3 _chemical_formula_sum 'Be4 H16 N4 F12' _cell_volume 367.186 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.592 0.529 0.618 1.0 Be Be1 1 0.908 0.471 0.118 1.0 Be Be2 1 0.408 0.029 0.882 1.0 Be Be3 1 0.092 0.971 0.382 1.0 H H4 1 0.005 0.057 0.716 1.0 H H5 1 0.495 0.943 0.216 1.0 H H6 1 0.995 0.557 0.784 1.0 H H7 1 0.505 0.443 0.284 1.0 H H8 1 0.210 0.952 0.625 1.0 H H9 1 0.290 0.048 0.125 1.0 H H10 1 0.790 0.452 0.875 1.0 H H11 1 0.710 0.548 0.375 1.0 H H12 1 0.820 0.948 0.623 1.0 H H13 1 0.680 0.052 0.123 1.0 H H14 1 0.180 0.448 0.877 1.0 H H15 1 0.320 0.552 0.377 1.0 H H16 1 0.007 0.197 0.612 1.0 H H17 1 0.493 0.803 0.112 1.0 H H18 1 0.993 0.697 0.888 1.0 H H19 1 0.507 0.303 0.388 1.0 N N20 1 0.013 0.038 0.643 1.0 N N21 1 0.487 0.962 0.143 1.0 N N22 1 0.987 0.538 0.857 1.0 N N23 1 0.513 0.462 0.357 1.0 F F24 1 0.867 0.449 0.567 1.0 F F25 1 0.633 0.551 0.067 1.0 F F26 1 0.133 0.949 0.933 1.0 F F27 1 0.367 0.051 0.433 1.0 F F28 1 0.432 0.380 0.685 1.0 F F29 1 0.068 0.620 0.185 1.0 F F30 1 0.568 0.880 0.815 1.0 F F31 1 0.932 0.120 0.315 1.0 F F32 1 0.513 0.769 0.608 1.0 F F33 1 0.987 0.231 0.108 1.0 F F34 1 0.487 0.269 0.892 1.0 F F35 1 0.013 0.731 0.392 1.0 [/CIF]

CaMoO2

I4_1/amd

tetragonal

CaMoO2 crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to six equivalent O(1) atoms to form edge-sharing CaO6 octahedra. Mo(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Ca(1) and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing OCa3Mo2 trigonal bipyramids.

CaMoO2 crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to six equivalent O(1) atoms to form edge-sharing CaO6 octahedra. All Ca(1)-O(1) bond lengths are 2.36 Å. Mo(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Mo(1)-O(1) bond lengths are 2.13 Å. O(1) is bonded to three equivalent Ca(1) and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing OCa3Mo2 trigonal bipyramids.

[CIF] data_CaMoO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.270 _cell_length_b 7.270 _cell_length_c 7.270 _cell_angle_alpha 130.093 _cell_angle_beta 130.093 _cell_angle_gamma 73.258 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMoO2 _chemical_formula_sum 'Ca4 Mo4 O8' _cell_volume 219.527 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.875 0.625 0.250 1.0 Ca Ca1 1 0.375 0.625 0.750 1.0 Ca Ca2 1 0.375 0.625 0.250 1.0 Ca Ca3 1 0.375 0.125 0.750 1.0 Mo Mo4 1 0.375 0.125 0.250 1.0 Mo Mo5 1 0.875 0.125 0.750 1.0 Mo Mo6 1 0.875 0.125 0.250 1.0 Mo Mo7 1 0.875 0.625 0.750 1.0 O O8 1 0.174 0.395 0.222 1.0 O O9 1 0.174 0.952 0.778 1.0 O O10 1 0.145 0.424 0.722 1.0 O O11 1 0.576 0.855 0.278 1.0 O O12 1 0.702 0.424 0.278 1.0 O O13 1 0.576 0.298 0.722 1.0 O O14 1 0.605 0.826 0.778 1.0 O O15 1 0.048 0.826 0.222 1.0 [/CIF]

Yb3TlC

Pm-3m

cubic

Yb3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 02329_fluka atom inside a Yb3Tl framework. In the Yb3Tl framework, Yb(1) is bonded in a linear geometry to two equivalent Tl(1) atoms. Tl(1) is bonded to six equivalent Yb(1) atoms to form corner-sharing TlYb6 octahedra. The corner-sharing octahedra are not tilted.

Yb3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 02329_fluka atom inside a Yb3Tl framework. In the Yb3Tl framework, Yb(1) is bonded in a linear geometry to two equivalent Tl(1) atoms. Both Yb(1)-Tl(1) bond lengths are 2.98 Å. Tl(1) is bonded to six equivalent Yb(1) atoms to form corner-sharing TlYb6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Yb3TlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.963 _cell_length_b 5.963 _cell_length_c 5.963 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3TlC _chemical_formula_sum 'Yb3 Tl1 C1' _cell_volume 212.012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.500 0.500 1.0 Yb Yb1 1 0.500 0.500 0.000 1.0 Yb Yb2 1 0.500 0.000 0.500 1.0 Tl Tl3 1 0.500 0.500 0.500 1.0 C C4 1 0.000 0.000 0.000 1.0 [/CIF]

MnSe3O8

P2_1/c

monoclinic

MnSe3O8 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(8) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(8) atom. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(3) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(3) atom. In the third O site, O(7) is bonded in a single-bond geometry to one Se(3) atom. In the fourth O site, O(8) is bonded in a bent 120 degrees geometry to one Se(1) and one Se(2) atom. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Se(1) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom.

MnSe3O8 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 1.97 Å. The Mn(1)-O(2) bond length is 2.00 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.98 Å. The Mn(1)-O(5) bond length is 1.90 Å. The Mn(1)-O(6) bond length is 1.91 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(8) atom. The Se(1)-O(1) bond length is 1.70 Å. The Se(1)-O(2) bond length is 1.72 Å. The Se(1)-O(8) bond length is 1.84 Å. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(8) atom. The Se(2)-O(3) bond length is 1.72 Å. The Se(2)-O(4) bond length is 1.72 Å. The Se(2)-O(8) bond length is 1.83 Å. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. The Se(3)-O(5) bond length is 1.79 Å. The Se(3)-O(6) bond length is 1.81 Å. The Se(3)-O(7) bond length is 1.66 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(3) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(3) atom. In the third O site, O(7) is bonded in a single-bond geometry to one Se(3) atom. In the fourth O site, O(8) is bonded in a bent 120 degrees geometry to one Se(1) and one Se(2) atom. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(1) atom. In the sixth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Se(1) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one Se(2) atom.

[CIF] data_MnSe3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.018 _cell_length_b 7.204 _cell_length_c 10.251 _cell_angle_alpha 47.820 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSe3O8 _chemical_formula_sum 'Mn4 Se12 O32' _cell_volume 712.342 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.828 0.874 0.939 1.0 Mn Mn1 1 0.672 0.874 0.439 1.0 Mn Mn2 1 0.172 0.126 0.061 1.0 Mn Mn3 1 0.328 0.126 0.561 1.0 Se Se4 1 0.695 0.332 0.555 1.0 Se Se5 1 0.805 0.332 0.055 1.0 Se Se6 1 0.305 0.668 0.445 1.0 Se Se7 1 0.195 0.668 0.945 1.0 Se Se8 1 0.863 0.996 0.566 1.0 Se Se9 1 0.637 0.996 0.066 1.0 Se Se10 1 0.137 0.004 0.434 1.0 Se Se11 1 0.363 0.004 0.934 1.0 Se Se12 1 0.992 0.683 0.245 1.0 Se Se13 1 0.508 0.683 0.745 1.0 Se Se14 1 0.008 0.317 0.755 1.0 Se Se15 1 0.492 0.317 0.255 1.0 O O16 1 0.750 0.579 0.018 1.0 O O17 1 0.750 0.579 0.518 1.0 O O18 1 0.250 0.421 0.982 1.0 O O19 1 0.250 0.421 0.482 1.0 O O20 1 0.710 0.077 0.776 1.0 O O21 1 0.790 0.077 0.276 1.0 O O22 1 0.290 0.923 0.224 1.0 O O23 1 0.210 0.923 0.724 1.0 O O24 1 0.903 0.890 0.766 1.0 O O25 1 0.597 0.890 0.266 1.0 O O26 1 0.097 0.110 0.234 1.0 O O27 1 0.403 0.110 0.734 1.0 O O28 1 0.749 0.830 0.123 1.0 O O29 1 0.751 0.830 0.623 1.0 O O30 1 0.251 0.170 0.877 1.0 O O31 1 0.249 0.170 0.377 1.0 O O32 1 0.432 0.347 0.398 1.0 O O33 1 0.068 0.347 0.898 1.0 O O34 1 0.568 0.653 0.602 1.0 O O35 1 0.932 0.653 0.102 1.0 O O36 1 0.106 0.845 0.115 1.0 O O37 1 0.394 0.845 0.615 1.0 O O38 1 0.894 0.155 0.885 1.0 O O39 1 0.606 0.155 0.385 1.0 O O40 1 0.533 0.610 0.105 1.0 O O41 1 0.967 0.610 0.605 1.0 O O42 1 0.467 0.390 0.895 1.0 O O43 1 0.033 0.390 0.395 1.0 O O44 1 0.308 0.700 0.035 1.0 O O45 1 0.192 0.700 0.535 1.0 O O46 1 0.692 0.300 0.965 1.0 O O47 1 0.808 0.300 0.465 1.0 [/CIF]

SrNdMnO4

I4mm

tetragonal

SrNdMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Nd(1), and one Mn(1) atom to form distorted OSrNd4Mn octahedra that share a cornercorner with one O(2)Sr4NdMn octahedra, corners with four equivalent O(1)SrNd4Mn octahedra, corners with twelve equivalent O(3)Sr2Nd2Mn2 octahedra, edges with four equivalent O(2)Sr4NdMn octahedra, edges with four equivalent O(1)SrNd4Mn octahedra, and faces with four equivalent O(3)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Nd(1), and one Mn(1) atom to form distorted OSr4NdMn octahedra that share a cornercorner with one O(1)SrNd4Mn octahedra, corners with four equivalent O(2)Sr4NdMn octahedra, corners with twelve equivalent O(3)Sr2Nd2Mn2 octahedra, edges with four equivalent O(2)Sr4NdMn octahedra, edges with four equivalent O(1)SrNd4Mn octahedra, and faces with four equivalent O(3)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with two equivalent O(3)Sr2Nd2Mn2 octahedra, corners with six equivalent O(2)Sr4NdMn octahedra, corners with six equivalent O(1)SrNd4Mn octahedra, edges with two equivalent O(3)Sr2Nd2Mn2 octahedra, faces with two equivalent O(2)Sr4NdMn octahedra, faces with two equivalent O(1)SrNd4Mn octahedra, and faces with four equivalent O(3)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 8-53°.

SrNdMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. The Sr(1)-O(1) bond length is 2.40 Å. All Sr(1)-O(2) bond lengths are 2.76 Å. All Sr(1)-O(3) bond lengths are 2.75 Å. Nd(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. The Nd(1)-O(2) bond length is 2.32 Å. All Nd(1)-O(1) bond lengths are 2.75 Å. All Nd(1)-O(3) bond lengths are 2.57 Å. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. The Mn(1)-O(1) bond length is 2.18 Å. The Mn(1)-O(2) bond length is 2.23 Å. All Mn(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Nd(1), and one Mn(1) atom to form distorted OSrNd4Mn octahedra that share a cornercorner with one O(2)Sr4NdMn octahedra, corners with four equivalent O(1)SrNd4Mn octahedra, corners with twelve equivalent O(3)Sr2Nd2Mn2 octahedra, edges with four equivalent O(2)Sr4NdMn octahedra, edges with four equivalent O(1)SrNd4Mn octahedra, and faces with four equivalent O(3)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Nd(1), and one Mn(1) atom to form distorted OSr4NdMn octahedra that share a cornercorner with one O(1)SrNd4Mn octahedra, corners with four equivalent O(2)Sr4NdMn octahedra, corners with twelve equivalent O(3)Sr2Nd2Mn2 octahedra, edges with four equivalent O(2)Sr4NdMn octahedra, edges with four equivalent O(1)SrNd4Mn octahedra, and faces with four equivalent O(3)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with two equivalent O(3)Sr2Nd2Mn2 octahedra, corners with six equivalent O(2)Sr4NdMn octahedra, corners with six equivalent O(1)SrNd4Mn octahedra, edges with two equivalent O(3)Sr2Nd2Mn2 octahedra, faces with two equivalent O(2)Sr4NdMn octahedra, faces with two equivalent O(1)SrNd4Mn octahedra, and faces with four equivalent O(3)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 8-53°.

[CIF] data_SrNdMnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.957 _cell_length_b 6.957 _cell_length_c 6.957 _cell_angle_alpha 147.815 _cell_angle_beta 147.815 _cell_angle_gamma 46.158 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNdMnO4 _chemical_formula_sum 'Sr1 Nd1 Mn1 O4' _cell_volume 95.214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.645 0.645 0.000 1.0 Nd Nd1 1 0.359 0.359 0.000 1.0 Mn Mn2 1 0.003 0.003 0.000 1.0 O O3 1 0.833 0.833 0.000 1.0 O O4 1 0.177 0.177 0.000 1.0 O O5 1 0.992 0.492 0.500 1.0 O O6 1 0.492 0.992 0.500 1.0 [/CIF]

SiO2

P4_12_12

tetragonal

SiO2 is low (alpha) Cristobalite structured and crystallizes in the tetragonal P4_12_12 space group. Si(1) is bonded to four equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms.

SiO2 is low (alpha) Cristobalite structured and crystallizes in the tetragonal P4_12_12 space group. Si(1) is bonded to four equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. All Si(1)-O(1) bond lengths are 1.61 Å. O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms.

[CIF] data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.993 _cell_length_b 4.993 _cell_length_c 6.934 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si4 O8' _cell_volume 172.839 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.699 0.699 0.500 1.0 Si Si1 1 0.801 0.199 0.750 1.0 Si Si2 1 0.199 0.801 0.250 1.0 Si Si3 1 0.301 0.301 0.000 1.0 O O4 1 0.894 0.761 0.320 1.0 O O5 1 0.106 0.239 0.820 1.0 O O6 1 0.761 0.894 0.680 1.0 O O7 1 0.261 0.606 0.070 1.0 O O8 1 0.239 0.106 0.180 1.0 O O9 1 0.394 0.739 0.430 1.0 O O10 1 0.606 0.261 0.930 1.0 O O11 1 0.739 0.394 0.570 1.0 [/CIF]

GdAl3(BO3)4

R32

trigonal

GdAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Gd(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing AlO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Gd(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom.

GdAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Gd(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Gd(1)-O(1) bond lengths are 2.36 Å. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing AlO6 octahedra. Both Al(1)-O(1) bond lengths are 1.87 Å. Both Al(1)-O(2) bond lengths are 1.94 Å. Both Al(1)-O(3) bond lengths are 1.96 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. The B(1)-O(3) bond length is 1.39 Å. Both B(1)-O(1) bond lengths are 1.37 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All B(2)-O(2) bond lengths are 1.39 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Gd(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom.

[CIF] data_GdAl3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.944 _cell_length_b 5.944 _cell_length_c 5.944 _cell_angle_alpha 104.236 _cell_angle_beta 104.236 _cell_angle_gamma 104.236 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdAl3(BO3)4 _chemical_formula_sum 'Gd1 Al3 B4 O12' _cell_volume 186.490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.000 0.000 0.000 1.0 Al Al1 1 0.000 0.445 0.555 1.0 Al Al2 1 0.555 0.000 0.445 1.0 Al Al3 1 0.445 0.555 0.000 1.0 B B4 1 0.500 0.057 0.943 1.0 B B5 1 0.943 0.500 0.057 1.0 B B6 1 0.057 0.943 0.500 1.0 B B7 1 0.500 0.500 0.500 1.0 O O8 1 0.223 0.972 0.375 1.0 O O9 1 0.625 0.028 0.777 1.0 O O10 1 0.028 0.777 0.625 1.0 O O11 1 0.777 0.625 0.028 1.0 O O12 1 0.649 0.351 0.500 1.0 O O13 1 0.351 0.500 0.649 1.0 O O14 1 0.500 0.649 0.351 1.0 O O15 1 0.909 0.091 0.500 1.0 O O16 1 0.091 0.500 0.909 1.0 O O17 1 0.500 0.909 0.091 1.0 O O18 1 0.972 0.375 0.223 1.0 O O19 1 0.375 0.223 0.972 1.0 [/CIF]

LaPt2Ge2

P4/nmm

tetragonal

LaPt2Ge2 crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 16-coordinate geometry to four equivalent Pt(1), four equivalent Pt(2), four equivalent Ge(1), and four equivalent Ge(2) atoms. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Ge(2) atoms. In the second Pt site, Pt(2) is bonded in a 5-coordinate geometry to four equivalent La(1), one Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Pt(2) atoms. In the second Ge site, Ge(2) is bonded in a 5-coordinate geometry to four equivalent La(1), one Pt(2), and four equivalent Pt(1) atoms.

LaPt2Ge2 crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 16-coordinate geometry to four equivalent Pt(1), four equivalent Pt(2), four equivalent Ge(1), and four equivalent Ge(2) atoms. All La(1)-Pt(1) bond lengths are 3.39 Å. All La(1)-Pt(2) bond lengths are 3.38 Å. All La(1)-Ge(1) bond lengths are 3.34 Å. All La(1)-Ge(2) bond lengths are 3.38 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Ge(2) atoms. All Pt(1)-Ge(2) bond lengths are 2.59 Å. In the second Pt site, Pt(2) is bonded in a 5-coordinate geometry to four equivalent La(1), one Ge(2), and four equivalent Ge(1) atoms. The Pt(2)-Ge(2) bond length is 2.49 Å. All Pt(2)-Ge(1) bond lengths are 2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Pt(2) atoms. In the second Ge site, Ge(2) is bonded in a 5-coordinate geometry to four equivalent La(1), one Pt(2), and four equivalent Pt(1) atoms.

[CIF] data_La(GePt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.444 _cell_length_b 4.444 _cell_length_c 10.106 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(GePt)2 _chemical_formula_sum 'La2 Ge4 Pt4' _cell_volume 199.582 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.500 0.254 1.0 La La1 1 0.500 0.000 0.746 1.0 Ge Ge2 1 0.500 0.500 0.500 1.0 Ge Ge3 1 0.000 0.000 0.500 1.0 Ge Ge4 1 0.000 0.500 0.869 1.0 Ge Ge5 1 0.500 0.000 0.131 1.0 Pt Pt6 1 0.500 0.500 0.000 1.0 Pt Pt7 1 0.000 0.000 0.000 1.0 Pt Pt8 1 0.000 0.500 0.622 1.0 Pt Pt9 1 0.500 0.000 0.378 1.0 [/CIF]

Mg14CuSb

P-6m2

hexagonal

Mg14CuSb crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Cu(1) atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with two equivalent Cu(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Cu(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Cu2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10CuSb cuboctahedra. In the second Mg site, Mg(2) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Sb(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Cu(1), and one Sb(1) atom to form distorted MgMg10CuSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)Mg10CuSb cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Cu(1)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(3)Mg10CuSb cuboctahedra, a faceface with one Cu(1)Mg12 cuboctahedra, a faceface with one Sb(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(1)Mg10Cu2 cuboctahedra, and faces with six equivalent Mg(3)Mg10CuSb cuboctahedra. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, corners with twelve equivalent Mg(3)Mg10CuSb cuboctahedra, edges with six equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with six equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Cu2 cuboctahedra, faces with three equivalent Cu(1)Mg12 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)Mg10CuSb cuboctahedra. Cu(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form CuMg12 cuboctahedra that share corners with six equivalent Cu(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Cu2 cuboctahedra, faces with six equivalent Mg(3)Mg10CuSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Cu(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)Mg10CuSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.

Mg14CuSb crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Cu(1) atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with two equivalent Cu(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Cu(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg10Cu2 cuboctahedra, and faces with ten equivalent Mg(3)Mg10CuSb cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.14 Å. There are two shorter (3.12 Å) and two longer (3.16 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Cu(1) bond lengths are 3.14 Å. In the second Mg site, Mg(2) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Sb(1) atoms. Both Mg(2)-Mg(4) bond lengths are 3.15 Å. All Mg(2)-Mg(3) bond lengths are 3.25 Å. Both Mg(2)-Sb(1) bond lengths are 3.14 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Cu(1), and one Sb(1) atom to form distorted MgMg10CuSb cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with fourteen equivalent Mg(3)Mg10CuSb cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Cu(1)Mg12 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with four equivalent Mg(3)Mg10CuSb cuboctahedra, a faceface with one Cu(1)Mg12 cuboctahedra, a faceface with one Sb(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with five equivalent Mg(1)Mg10Cu2 cuboctahedra, and faces with six equivalent Mg(3)Mg10CuSb cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.14 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-Cu(1) bond length is 3.05 Å. The Mg(3)-Sb(1) bond length is 3.23 Å. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, corners with twelve equivalent Mg(3)Mg10CuSb cuboctahedra, edges with six equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with six equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Cu2 cuboctahedra, faces with three equivalent Cu(1)Mg12 cuboctahedra, faces with three equivalent Sb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(3)Mg10CuSb cuboctahedra. Cu(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form CuMg12 cuboctahedra that share corners with six equivalent Cu(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Cu2 cuboctahedra, faces with six equivalent Mg(3)Mg10CuSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Cu2 cuboctahedra, edges with twelve equivalent Mg(3)Mg10CuSb cuboctahedra, faces with two equivalent Cu(1)Mg12 cuboctahedra, faces with six equivalent Mg(3)Mg10CuSb cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.

[CIF] data_Mg14CuSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.277 _cell_length_b 6.277 _cell_length_c 10.305 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14CuSb _chemical_formula_sum 'Mg14 Cu1 Sb1' _cell_volume 351.576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.164 0.832 0.125 1.0 Mg Mg1 1 0.167 0.833 0.625 1.0 Mg Mg2 1 0.668 0.336 0.125 1.0 Mg Mg3 1 0.667 0.333 0.625 1.0 Mg Mg4 1 0.668 0.832 0.125 1.0 Mg Mg5 1 0.667 0.833 0.625 1.0 Mg Mg6 1 0.331 0.169 0.364 1.0 Mg Mg7 1 0.331 0.169 0.886 1.0 Mg Mg8 1 0.331 0.662 0.364 1.0 Mg Mg9 1 0.331 0.662 0.886 1.0 Mg Mg10 1 0.838 0.169 0.364 1.0 Mg Mg11 1 0.838 0.169 0.886 1.0 Mg Mg12 1 0.833 0.667 0.375 1.0 Mg Mg13 1 0.833 0.667 0.875 1.0 Cu Cu14 1 0.167 0.333 0.125 1.0 Sb Sb15 1 0.167 0.333 0.625 1.0 [/CIF]

PrLa(CoP)4

P4/mmm

tetragonal

PrLa(CoP)4 crystallizes in the tetragonal P4/mmm space group. Pr(1) is bonded in a 16-coordinate geometry to eight equivalent Co(1) and eight equivalent P(1) atoms. La(1) is bonded in a distorted body-centered cubic geometry to eight equivalent P(2) atoms. Co(1) is bonded to two equivalent Pr(1), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted face, corner, and edge-sharing CoPr2P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Co(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Co(1) atoms.

PrLa(CoP)4 crystallizes in the tetragonal P4/mmm space group. Pr(1) is bonded in a 16-coordinate geometry to eight equivalent Co(1) and eight equivalent P(1) atoms. All Pr(1)-Co(1) bond lengths are 3.29 Å. All Pr(1)-P(1) bond lengths are 3.11 Å. La(1) is bonded in a distorted body-centered cubic geometry to eight equivalent P(2) atoms. All La(1)-P(2) bond lengths are 3.14 Å. Co(1) is bonded to two equivalent Pr(1), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted face, corner, and edge-sharing CoPr2P4 tetrahedra. Both Co(1)-P(1) bond lengths are 2.22 Å. Both Co(1)-P(2) bond lengths are 2.22 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Co(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to four equivalent La(1) and four equivalent Co(1) atoms.

[CIF] data_LaPr(CoP)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.817 _cell_length_b 3.817 _cell_length_c 10.851 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPr(CoP)4 _chemical_formula_sum 'La1 Pr1 Co4 P4' _cell_volume 158.058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.500 0.500 1.0 Pr Pr1 1 0.000 0.000 0.000 1.0 Co Co2 1 0.500 0.000 0.247 1.0 Co Co3 1 0.000 0.500 0.753 1.0 Co Co4 1 0.000 0.500 0.247 1.0 Co Co5 1 0.500 0.000 0.753 1.0 P P6 1 0.500 0.500 0.142 1.0 P P7 1 0.000 0.000 0.648 1.0 P P8 1 0.000 0.000 0.352 1.0 P P9 1 0.500 0.500 0.858 1.0 [/CIF]

Sr2YW2GaO7

Ima2

orthorhombic

Sr2YW2GaO7 crystallizes in the orthorhombic Ima2 space group. Sr(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. W(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form WO5 square pyramids that share corners with four equivalent W(1)O5 square pyramids and a cornercorner with one Ga(1)O4 tetrahedra. Ga(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form GaO4 tetrahedra that share corners with two equivalent W(1)O5 square pyramids and corners with two equivalent Ga(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Y(1), and two equivalent W(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Ga(1) atoms to form OSr2Ga2 tetrahedra that share corners with two equivalent O(2)Sr2Ga2 tetrahedra and corners with two equivalent O(4)SrYW2 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one W(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded to one Sr(1), one Y(1), and two equivalent W(1) atoms to form distorted OSrYW2 trigonal pyramids that share a cornercorner with one O(2)Sr2Ga2 tetrahedra and corners with three equivalent O(4)SrYW2 trigonal pyramids.

Sr2YW2GaO7 crystallizes in the orthorhombic Ima2 space group. Sr(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Sr(1)-O(1) bond length is 2.46 Å. The Sr(1)-O(2) bond length is 2.53 Å. The Sr(1)-O(4) bond length is 2.47 Å. There is one shorter (2.52 Å) and one longer (2.63 Å) Sr(1)-O(3) bond length. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Y(1)-O(1) bond lengths are 2.28 Å. Both Y(1)-O(4) bond lengths are 2.27 Å. W(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form WO5 square pyramids that share corners with four equivalent W(1)O5 square pyramids and a cornercorner with one Ga(1)O4 tetrahedra. The W(1)-O(3) bond length is 2.43 Å. There is one shorter (2.17 Å) and one longer (2.18 Å) W(1)-O(1) bond length. Both W(1)-O(4) bond lengths are 2.17 Å. Ga(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form GaO4 tetrahedra that share corners with two equivalent W(1)O5 square pyramids and corners with two equivalent Ga(1)O4 tetrahedra. Both Ga(1)-O(2) bond lengths are 1.93 Å. Both Ga(1)-O(3) bond lengths are 1.85 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Y(1), and two equivalent W(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Ga(1) atoms to form OSr2Ga2 tetrahedra that share corners with two equivalent O(2)Sr2Ga2 tetrahedra and corners with two equivalent O(4)SrYW2 trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one W(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded to one Sr(1), one Y(1), and two equivalent W(1) atoms to form distorted OSrYW2 trigonal pyramids that share a cornercorner with one O(2)Sr2Ga2 tetrahedra and corners with three equivalent O(4)SrYW2 trigonal pyramids.

[CIF] data_Sr2YGaW2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.044 _cell_length_b 12.044 _cell_length_c 12.044 _cell_angle_alpha 152.220 _cell_angle_beta 150.863 _cell_angle_gamma 40.694 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YGaW2O7 _chemical_formula_sum 'Sr4 Y2 Ga2 W4 O14' _cell_volume 395.661 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.379 0.813 0.511 1.0 Sr Sr1 1 0.621 0.132 0.434 1.0 Sr Sr2 1 0.803 0.313 0.434 1.0 Sr Sr3 1 0.197 0.632 0.511 1.0 Y Y4 1 0.000 0.500 0.500 1.0 Y Y5 1 0.500 1.000 0.500 1.0 Ga Ga6 1 0.830 0.713 0.043 1.0 Ga Ga7 1 0.170 0.213 0.883 1.0 W W8 1 0.574 0.571 0.002 1.0 W W9 1 0.931 0.928 0.002 1.0 W W10 1 0.069 0.071 0.997 1.0 W W11 1 0.426 0.428 0.997 1.0 O O12 1 0.738 0.610 0.494 1.0 O O13 1 0.898 0.387 0.785 1.0 O O14 1 0.616 0.110 0.872 1.0 O O15 1 0.233 0.202 0.078 1.0 O O16 1 0.757 0.899 0.505 1.0 O O17 1 0.894 0.399 0.142 1.0 O O18 1 0.102 0.887 0.488 1.0 O O19 1 0.384 0.257 0.494 1.0 O O20 1 0.262 0.757 0.872 1.0 O O21 1 0.623 0.702 0.969 1.0 O O22 1 0.767 0.846 0.969 1.0 O O23 1 0.377 0.346 0.078 1.0 O O24 1 0.243 0.748 0.142 1.0 O O25 1 0.106 0.248 0.505 1.0 [/CIF]

(MoS)4GaSiS4

F-43m

cubic

(MoS)4GaSiS4 is Cuprite-derived structured and crystallizes in the cubic F-43m space group. The structure consists of four MoS clusters inside a GaSiS4 framework. In each MoS cluster, Mo(1) is bonded in a 3-coordinate geometry to three equivalent S(2) atoms. S(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the GaSiS4 framework, Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Si(1)S4 tetrahedra. Si(1) is bonded to four equivalent S(1) atoms to form SiS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra. S(1) is bonded in a distorted linear geometry to one Ga(1) and one Si(1) atom.

(MoS)4GaSiS4 is Cuprite-derived structured and crystallizes in the cubic F-43m space group. The structure consists of four MoS clusters inside a GaSiS4 framework. In each MoS cluster, Mo(1) is bonded in a 3-coordinate geometry to three equivalent S(2) atoms. All Mo(1)-S(2) bond lengths are 2.36 Å. S(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the GaSiS4 framework, Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with four equivalent Si(1)S4 tetrahedra. All Ga(1)-S(1) bond lengths are 2.50 Å. Si(1) is bonded to four equivalent S(1) atoms to form SiS4 tetrahedra that share corners with four equivalent Ga(1)S4 tetrahedra. All Si(1)-S(1) bond lengths are 2.09 Å. S(1) is bonded in a distorted linear geometry to one Ga(1) and one Si(1) atom.

[CIF] data_GaSi(MoS2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.496 _cell_length_b 7.496 _cell_length_c 7.496 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSi(MoS2)4 _chemical_formula_sum 'Ga1 Si1 Mo4 S8' _cell_volume 297.791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.250 0.250 0.250 1.0 Mo Mo2 1 0.406 0.782 0.406 1.0 Mo Mo3 1 0.782 0.406 0.406 1.0 Mo Mo4 1 0.406 0.406 0.406 1.0 Mo Mo5 1 0.406 0.406 0.782 1.0 S S6 1 0.136 0.136 0.136 1.0 S S7 1 0.136 0.591 0.136 1.0 S S8 1 0.591 0.136 0.136 1.0 S S9 1 0.136 0.136 0.591 1.0 S S10 1 0.624 0.624 0.127 1.0 S S11 1 0.624 0.624 0.624 1.0 S S12 1 0.127 0.624 0.624 1.0 S S13 1 0.624 0.127 0.624 1.0 [/CIF]

Ba3BiAs

Pm-3m

cubic

Ba3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-38-2 atom inside a Ba3Bi framework. In the Ba3Bi framework, Ba(1) is bonded in a linear geometry to two equivalent Bi(1) atoms. Bi(1) is bonded to six equivalent Ba(1) atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedra are not tilted.

Ba3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7440-38-2 atom inside a Ba3Bi framework. In the Ba3Bi framework, Ba(1) is bonded in a linear geometry to two equivalent Bi(1) atoms. Both Ba(1)-Bi(1) bond lengths are 3.28 Å. Bi(1) is bonded to six equivalent Ba(1) atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Ba3BiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.554 _cell_length_b 6.554 _cell_length_c 6.554 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3BiAs _chemical_formula_sum 'Ba3 Bi1 As1' _cell_volume 281.491 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.500 0.500 1.0 Ba Ba1 1 0.500 0.000 0.500 1.0 Ba Ba2 1 0.500 0.500 0.000 1.0 Bi Bi3 1 0.500 0.500 0.500 1.0 As As4 1 0.000 0.000 0.000 1.0 [/CIF]

Li2VMnO4

C2/c

monoclinic

Li2VMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Mn(1) atoms to form OLi3Mn2V octahedra that share corners with six equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, and edges with eight equivalent O(2)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(2)Li3MnV2 octahedra, edges with four equivalent O(2)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedra are not tilted.

Li2VMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(1)-O(2) bond lengths are 2.17 Å. There are two shorter (2.17 Å) and two longer (2.18 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(2)-O(1) bond lengths are 2.13 Å. There are two shorter (2.11 Å) and two longer (2.32 Å) Li(2)-O(2) bond lengths. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both V(1)-O(1) bond lengths are 2.03 Å. There are two shorter (2.03 Å) and two longer (2.14 Å) V(1)-O(2) bond lengths. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Mn(1)-O(2) bond lengths are 1.99 Å. There are two shorter (1.96 Å) and two longer (2.28 Å) Mn(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Mn(1) atoms to form OLi3Mn2V octahedra that share corners with six equivalent O(1)Li3Mn2V octahedra, edges with four equivalent O(1)Li3Mn2V octahedra, and edges with eight equivalent O(2)Li3MnV2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(2)Li3MnV2 octahedra, edges with four equivalent O(2)Li3MnV2 octahedra, and edges with eight equivalent O(1)Li3Mn2V octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li2MnVO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.856 _cell_length_b 6.042 _cell_length_c 5.856 _cell_angle_alpha 61.542 _cell_angle_beta 90.315 _cell_angle_gamma 61.531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnVO4 _chemical_formula_sum 'Li4 Mn2 V2 O8' _cell_volume 152.731 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.000 1.000 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Li Li3 1 0.500 1.000 0.500 1.0 Mn Mn4 1 0.000 1.000 0.500 1.0 Mn Mn5 1 0.500 0.500 1.000 1.0 V V6 1 1.000 0.000 1.000 1.0 V V7 1 1.000 0.500 1.000 1.0 O O8 1 0.775 0.988 0.262 1.0 O O9 1 0.738 0.512 0.225 1.0 O O10 1 0.262 0.488 0.775 1.0 O O11 1 0.225 0.012 0.738 1.0 O O12 1 0.225 0.020 0.247 1.0 O O13 1 0.753 0.480 0.776 1.0 O O14 1 0.247 0.520 0.225 1.0 O O15 1 0.776 0.980 0.753 1.0 [/CIF]

MgTiSnO4

P1

triclinic

MgTiSnO4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. Ti(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO5 trigonal bipyramids that share corners with four equivalent Ti(1)O5 trigonal bipyramids and edges with four equivalent Mg(1)O6 octahedra. Sn(1) is bonded in an L-shaped geometry to one O(1) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one Sn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Sn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form corner-sharing OMg2Ti2 tetrahedra.

MgTiSnO4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is one shorter (2.20 Å) and one longer (2.35 Å) Mg(1)-O(2) bond length. There is one shorter (2.06 Å) and one longer (2.08 Å) Mg(1)-O(3) bond length. There is one shorter (2.05 Å) and one longer (2.06 Å) Mg(1)-O(4) bond length. Ti(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO5 trigonal bipyramids that share corners with four equivalent Ti(1)O5 trigonal bipyramids and edges with four equivalent Mg(1)O6 octahedra. The Ti(1)-O(1) bond length is 1.80 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Ti(1)-O(2) bond length. There is one shorter (1.89 Å) and one longer (2.05 Å) Ti(1)-O(4) bond length. Sn(1) is bonded in an L-shaped geometry to one O(1) and one O(3) atom. The Sn(1)-O(1) bond length is 2.14 Å. The Sn(1)-O(3) bond length is 2.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one Sn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Sn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form corner-sharing OMg2Ti2 tetrahedra.

[CIF] data_MgTiSnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.987 _cell_length_b 8.633 _cell_length_c 8.066 _cell_angle_alpha 157.661 _cell_angle_beta 152.434 _cell_angle_gamma 35.041 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiSnO4 _chemical_formula_sum 'Mg1 Ti1 Sn1 O4' _cell_volume 97.826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.256 0.738 0.323 1.0 Ti Ti1 1 0.632 0.243 0.440 1.0 Sn Sn2 1 0.046 0.161 0.190 1.0 O O3 1 0.498 0.383 0.667 1.0 O O4 1 0.146 0.196 0.872 1.0 O O5 1 0.326 0.252 0.745 1.0 O O6 1 0.702 0.722 0.850 1.0 [/CIF]

K2CBiPO7

P2_1/m

monoclinic

K2CBiPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one C(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one C(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Bi(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent K(1), one Bi(1), and one P(1) atom.

K2CBiPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The K(1)-O(1) bond length is 2.61 Å. The K(1)-O(2) bond length is 2.72 Å. The K(1)-O(3) bond length is 2.67 Å. The K(1)-O(4) bond length is 3.01 Å. The K(1)-O(5) bond length is 2.85 Å. The K(1)-O(6) bond length is 2.81 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.34 Å. The C(1)-O(3) bond length is 1.32 Å. Bi(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent P(1)O4 tetrahedra. The Bi(1)-O(2) bond length is 2.28 Å. The Bi(1)-O(3) bond length is 2.42 Å. The Bi(1)-O(5) bond length is 2.32 Å. The Bi(1)-O(6) bond length is 2.54 Å. Both Bi(1)-O(4) bond lengths are 2.41 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 pentagonal pyramids. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.55 Å. Both P(1)-O(4) bond lengths are 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one C(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one C(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(1), one Bi(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent K(1), one Bi(1), and one P(1) atom.

[CIF] data_K2BiPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.281 _cell_length_b 5.892 _cell_length_c 9.906 _cell_angle_alpha 85.605 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BiPCO7 _chemical_formula_sum 'K4 Bi2 P2 C2 O14' _cell_volume 423.778 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.487 0.247 0.778 1.0 K K1 1 0.013 0.247 0.778 1.0 K K2 1 0.513 0.753 0.222 1.0 K K3 1 0.987 0.753 0.222 1.0 Bi Bi4 1 0.750 0.788 0.620 1.0 Bi Bi5 1 0.250 0.212 0.380 1.0 P P6 1 0.250 0.718 0.582 1.0 P P7 1 0.750 0.282 0.418 1.0 C C8 1 0.750 0.723 0.902 1.0 C C9 1 0.250 0.277 0.098 1.0 O O10 1 0.250 0.292 0.972 1.0 O O11 1 0.750 0.924 0.829 1.0 O O12 1 0.750 0.545 0.828 1.0 O O13 1 0.076 0.803 0.655 1.0 O O14 1 0.424 0.803 0.655 1.0 O O15 1 0.750 0.180 0.571 1.0 O O16 1 0.250 0.454 0.581 1.0 O O17 1 0.750 0.546 0.419 1.0 O O18 1 0.250 0.820 0.429 1.0 O O19 1 0.576 0.197 0.345 1.0 O O20 1 0.924 0.197 0.345 1.0 O O21 1 0.250 0.455 0.172 1.0 O O22 1 0.250 0.076 0.171 1.0 O O23 1 0.750 0.708 0.028 1.0 [/CIF]

TcMn2O4

Imma

orthorhombic

TcMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Tc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TcO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Tc(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MnO4 tetrahedra that share corners with six equivalent Tc(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Tc(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Tc(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Tc(1), one Mn(1), and two equivalent Mn(2) atoms.

TcMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Tc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TcO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Tc(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. Both Tc(1)-O(2) bond lengths are 2.04 Å. All Tc(1)-O(1) bond lengths are 2.08 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MnO4 tetrahedra that share corners with six equivalent Tc(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Both Mn(1)-O(1) bond lengths are 2.11 Å. Both Mn(1)-O(2) bond lengths are 2.05 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Tc(1)O6 octahedra. Both Mn(2)-O(1) bond lengths are 2.28 Å. All Mn(2)-O(2) bond lengths are 2.15 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Tc(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Tc(1), one Mn(1), and two equivalent Mn(2) atoms.

[CIF] data_Mn2TcO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.284 _cell_length_b 6.284 _cell_length_c 6.284 _cell_angle_alpha 120.781 _cell_angle_beta 120.267 _cell_angle_gamma 89.095 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2TcO4 _chemical_formula_sum 'Mn4 Tc2 O8' _cell_volume 174.030 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.889 0.139 0.750 1.0 Mn Mn1 1 0.111 0.861 0.250 1.0 Mn Mn2 1 0.500 0.500 0.500 1.0 Mn Mn3 1 0.500 0.000 0.000 1.0 Tc Tc4 1 0.500 0.500 0.000 1.0 Tc Tc5 1 0.000 0.500 0.500 1.0 O O6 1 0.246 0.276 0.530 1.0 O O7 1 0.246 0.716 0.970 1.0 O O8 1 0.711 0.727 0.984 1.0 O O9 1 0.243 0.727 0.516 1.0 O O10 1 0.757 0.273 0.484 1.0 O O11 1 0.289 0.273 0.016 1.0 O O12 1 0.754 0.284 0.030 1.0 O O13 1 0.754 0.724 0.470 1.0 [/CIF]

Li4Mn3Fe3(NiO8)2

Cm

monoclinic

Li4Mn3Fe3(NiO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Ni(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Ni site, Ni(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(2), one Fe(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiMnFe2 tetrahedra, corners with two equivalent O(6)LiMnFeNi tetrahedra, and edges with two equivalent O(6)LiMnFeNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with four equivalent O(6)LiMnFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share corners with two equivalent O(12)LiMn2Ni tetrahedra and corners with four equivalent O(9)LiMnFeNi tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Fe(1), and one Ni(1) atom to form distorted OLiMnFeNi tetrahedra that share a cornercorner with one O(2)LiFe2Ni tetrahedra, a cornercorner with one O(6)LiMnFeNi tetrahedra, corners with two equivalent O(4)LiMnFe2 tetrahedra, an edgeedge with one O(2)LiFe2Ni tetrahedra, and an edgeedge with one O(6)LiMnFeNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Mn(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Mn(2), one Fe(2), and one Ni(2) atom to form distorted OLiMnFeNi tetrahedra that share a cornercorner with one O(12)LiMn2Ni tetrahedra, a cornercorner with one O(9)LiMnFeNi tetrahedra, corners with two equivalent O(5)LiMn2Fe tetrahedra, an edgeedge with one O(12)LiMn2Ni tetrahedra, and an edgeedge with one O(9)LiMnFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Mn(2), and one Ni(2) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(5)LiMn2Fe tetrahedra, corners with two equivalent O(9)LiMnFeNi tetrahedra, and edges with two equivalent O(9)LiMnFeNi tetrahedra.

Li4Mn3Fe3(NiO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.01 Å. Both Li(1)-O(9) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°. The Li(2)-O(5) bond length is 1.77 Å. The Li(2)-O(7) bond length is 1.93 Å. Both Li(2)-O(11) bond lengths are 1.92 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.77 Å. The Li(3)-O(8) bond length is 1.92 Å. Both Li(3)-O(1) bond lengths are 1.93 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(4)-O(10) bond length is 2.06 Å. The Li(4)-O(2) bond length is 1.97 Å. Both Li(4)-O(6) bond lengths are 1.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Mn(1)-O(3) bond length is 1.92 Å. The Mn(1)-O(4) bond length is 1.91 Å. Both Mn(1)-O(11) bond lengths are 1.96 Å. Both Mn(1)-O(6) bond lengths are 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Mn(2)-O(1) bond length is 1.96 Å. The Mn(2)-O(10) bond length is 1.94 Å. The Mn(2)-O(12) bond length is 1.95 Å. The Mn(2)-O(5) bond length is 1.92 Å. The Mn(2)-O(8) bond length is 1.96 Å. The Mn(2)-O(9) bond length is 1.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The Fe(1)-O(11) bond length is 1.99 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-O(6) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Ni(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(5) bond length is 2.03 Å. Both Fe(2)-O(1) bond lengths are 1.97 Å. Both Fe(2)-O(9) bond lengths are 1.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Ni(1)-O(2) bond length is 2.13 Å. The Ni(1)-O(8) bond length is 2.09 Å. Both Ni(1)-O(1) bond lengths are 2.10 Å. Both Ni(1)-O(6) bond lengths are 2.13 Å. In the second Ni site, Ni(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Ni(2)-O(12) bond length is 2.12 Å. The Ni(2)-O(7) bond length is 2.09 Å. Both Ni(2)-O(11) bond lengths are 2.08 Å. Both Ni(2)-O(9) bond lengths are 2.11 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(2), one Fe(2), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiMnFe2 tetrahedra, corners with two equivalent O(6)LiMnFeNi tetrahedra, and edges with two equivalent O(6)LiMnFeNi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Fe(1) atoms to form distorted OLiMnFe2 tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with four equivalent O(6)LiMnFeNi tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Fe(2) atom to form distorted OLiMn2Fe tetrahedra that share corners with two equivalent O(12)LiMn2Ni tetrahedra and corners with four equivalent O(9)LiMnFeNi tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Mn(1), one Fe(1), and one Ni(1) atom to form distorted OLiMnFeNi tetrahedra that share a cornercorner with one O(2)LiFe2Ni tetrahedra, a cornercorner with one O(6)LiMnFeNi tetrahedra, corners with two equivalent O(4)LiMnFe2 tetrahedra, an edgeedge with one O(2)LiFe2Ni tetrahedra, and an edgeedge with one O(6)LiMnFeNi tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Mn(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Mn(2), one Fe(2), and one Ni(2) atom to form distorted OLiMnFeNi tetrahedra that share a cornercorner with one O(12)LiMn2Ni tetrahedra, a cornercorner with one O(9)LiMnFeNi tetrahedra, corners with two equivalent O(5)LiMn2Fe tetrahedra, an edgeedge with one O(12)LiMn2Ni tetrahedra, and an edgeedge with one O(9)LiMnFeNi tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one Ni(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), two equivalent Mn(2), and one Ni(2) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(5)LiMn2Fe tetrahedra, corners with two equivalent O(9)LiMnFeNi tetrahedra, and edges with two equivalent O(9)LiMnFeNi tetrahedra.

[CIF] data_Li4Mn3Fe3(NiO8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.861 _cell_length_b 5.861 _cell_length_c 9.604 _cell_angle_alpha 89.809 _cell_angle_beta 89.809 _cell_angle_gamma 59.817 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn3Fe3(NiO8)2 _chemical_formula_sum 'Li4 Mn3 Fe3 Ni2 O16' _cell_volume 285.221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.668 0.668 0.108 1.0 Li Li1 1 0.999 0.999 0.002 1.0 Li Li2 1 0.000 0.000 0.502 1.0 Li Li3 1 0.333 0.333 0.609 1.0 Mn Mn4 1 0.830 0.830 0.786 1.0 Mn Mn5 1 0.169 0.662 0.285 1.0 Mn Mn6 1 0.662 0.169 0.285 1.0 Fe Fe7 1 0.338 0.831 0.786 1.0 Fe Fe8 1 0.831 0.338 0.786 1.0 Fe Fe9 1 0.169 0.169 0.285 1.0 Ni Ni10 1 0.667 0.667 0.511 1.0 Ni Ni11 1 0.333 0.333 0.013 1.0 O O12 1 0.320 0.839 0.393 1.0 O O13 1 0.518 0.518 0.667 1.0 O O14 1 0.673 0.673 0.899 1.0 O O15 1 0.993 0.993 0.686 1.0 O O16 1 0.993 0.993 0.186 1.0 O O17 1 0.839 0.320 0.393 1.0 O O18 1 0.522 0.963 0.668 1.0 O O19 1 0.963 0.522 0.668 1.0 O O20 1 0.161 0.161 0.895 1.0 O O21 1 0.842 0.842 0.394 1.0 O O22 1 0.037 0.485 0.168 1.0 O O23 1 0.485 0.037 0.168 1.0 O O24 1 0.341 0.341 0.394 1.0 O O25 1 0.158 0.679 0.895 1.0 O O26 1 0.481 0.481 0.167 1.0 O O27 1 0.679 0.158 0.895 1.0 [/CIF]

LaAgHg2

Fm-3m

cubic

LaAgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ag(1) and eight equivalent Hg(1) atoms. Ag(1) is bonded in a 14-coordinate geometry to six equivalent La(1) and eight equivalent Hg(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to four equivalent La(1) and four equivalent Ag(1) atoms.

LaAgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ag(1) and eight equivalent Hg(1) atoms. All La(1)-Ag(1) bond lengths are 3.65 Å. All La(1)-Hg(1) bond lengths are 3.16 Å. Ag(1) is bonded in a 14-coordinate geometry to six equivalent La(1) and eight equivalent Hg(1) atoms. All Ag(1)-Hg(1) bond lengths are 3.16 Å. Hg(1) is bonded in a body-centered cubic geometry to four equivalent La(1) and four equivalent Ag(1) atoms.

[CIF] data_LaAgHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.166 _cell_length_b 5.163 _cell_length_c 5.163 _cell_angle_alpha 60.032 _cell_angle_beta 59.984 _cell_angle_gamma 59.983 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAgHg2 _chemical_formula_sum 'La1 Ag1 Hg2' _cell_volume 97.375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.750 0.750 0.750 1.0 Ag Ag1 1 0.250 0.250 0.250 1.0 Hg Hg2 1 0.500 0.500 0.500 1.0 Hg Hg3 1 1.000 0.000 1.000 1.0 [/CIF]

Li9Mn2Co5O16

C2/m

monoclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second Mn site, Mn(2) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Co site, Co(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with three equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with three equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), one Li(4), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(6)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with six equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with six equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with six equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(6)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with three equivalent O(4)Li3Co3 octahedra, and edges with six equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.24 Å. The Li(1)-O(3) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.19 Å. The Li(1)-O(5) bond length is 2.06 Å. The Li(1)-O(6) bond length is 2.17 Å. In the second Li site, Li(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(6) bond length is 2.34 Å. Both Li(2)-O(1) bond lengths are 2.01 Å. Both Li(2)-O(2) bond lengths are 2.25 Å. In the third Li site, Li(3) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Li(3)-O(4) bond length is 2.11 Å. The Li(3)-O(5) bond length is 2.23 Å. Both Li(3)-O(1) bond lengths are 2.08 Å. Both Li(3)-O(2) bond lengths are 2.26 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(4)-O(3) bond lengths are 2.12 Å. All Li(4)-O(1) bond lengths are 2.07 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Mn(1)-O(5) bond lengths are 1.96 Å. All Mn(1)-O(1) bond lengths are 1.95 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Mn(2)-O(6) bond lengths are 1.95 Å. All Mn(2)-O(2) bond lengths are 1.95 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Co(1)-O(1) bond lengths are 2.05 Å. Both Co(1)-O(3) bond lengths are 1.95 Å. Both Co(1)-O(5) bond lengths are 2.06 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Both Co(2)-O(2) bond lengths are 2.08 Å. Both Co(2)-O(4) bond lengths are 1.97 Å. Both Co(2)-O(6) bond lengths are 2.04 Å. In the third Co site, Co(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Both Co(3)-O(4) bond lengths are 2.16 Å. All Co(3)-O(2) bond lengths are 2.00 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with three equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(1)Li4MnCo octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, edges with three equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(2)Li3MnCo2 octahedra, and edges with three equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), one Li(4), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(6)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(5)Li3MnCo2 octahedra, and edges with six equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with six equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with six equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(6)Li3MnCo2 octahedra, corners with three equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4MnCo octahedra, edges with three equivalent O(4)Li3Co3 octahedra, and edges with six equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.886 _cell_length_b 5.886 _cell_length_c 10.329 _cell_angle_alpha 72.649 _cell_angle_beta 72.649 _cell_angle_gamma 59.024 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 288.220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.747 0.256 0.759 1.0 Li Li1 1 0.744 0.253 0.241 1.0 Li Li2 1 0.247 0.247 0.761 1.0 Li Li3 1 0.262 0.262 0.235 1.0 Li Li4 1 0.738 0.738 0.765 1.0 Li Li5 1 0.753 0.753 0.239 1.0 Li Li6 1 0.256 0.747 0.759 1.0 Li Li7 1 0.253 0.744 0.241 1.0 Li Li8 1 0.500 0.500 0.000 1.0 Mn Mn9 1 0.000 0.000 0.000 1.0 Mn Mn10 1 0.000 0.000 0.500 1.0 Co Co11 1 0.500 0.000 0.000 1.0 Co Co12 1 0.500 0.000 0.500 1.0 Co Co13 1 0.000 0.500 0.000 1.0 Co Co14 1 0.000 0.500 0.500 1.0 Co Co15 1 0.500 0.500 0.500 1.0 O O16 1 0.886 0.357 0.886 1.0 O O17 1 0.871 0.360 0.388 1.0 O O18 1 0.360 0.360 0.889 1.0 O O19 1 0.360 0.360 0.384 1.0 O O20 1 0.882 0.882 0.884 1.0 O O21 1 0.880 0.880 0.389 1.0 O O22 1 0.357 0.886 0.886 1.0 O O23 1 0.360 0.871 0.388 1.0 O O24 1 0.640 0.129 0.612 1.0 O O25 1 0.643 0.114 0.114 1.0 O O26 1 0.120 0.120 0.611 1.0 O O27 1 0.118 0.118 0.116 1.0 O O28 1 0.640 0.640 0.616 1.0 O O29 1 0.640 0.640 0.111 1.0 O O30 1 0.129 0.640 0.612 1.0 O O31 1 0.114 0.643 0.114 1.0 [/CIF]

BaGd2CoO5

Immm

orthorhombic

BaGd2CoO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Gd(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Gd(1), and one Co(1) atom to form distorted OBa2Gd3Co octahedra that share corners with three equivalent O(2)Ba2Gd2Co2 octahedra, corners with thirteen equivalent O(1)Ba2Gd3Co octahedra, edges with five equivalent O(1)Ba2Gd3Co octahedra, faces with two equivalent O(2)Ba2Gd2Co2 octahedra, and faces with three equivalent O(1)Ba2Gd3Co octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Co(1) atoms to form distorted OBa2Gd2Co2 octahedra that share corners with four equivalent O(2)Ba2Gd2Co2 octahedra, corners with twelve equivalent O(1)Ba2Gd3Co octahedra, and faces with eight equivalent O(1)Ba2Gd3Co octahedra. The corner-sharing octahedral tilt angles range from 0-59°.

BaGd2CoO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Both Ba(1)-O(2) bond lengths are 2.94 Å. All Ba(1)-O(1) bond lengths are 2.97 Å. Gd(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. The Gd(1)-O(2) bond length is 2.35 Å. There are two shorter (2.31 Å) and four longer (2.45 Å) Gd(1)-O(1) bond lengths. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(2) bond lengths are 1.89 Å. All Co(1)-O(1) bond lengths are 2.22 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Gd(1), and one Co(1) atom to form distorted OBa2Gd3Co octahedra that share corners with three equivalent O(2)Ba2Gd2Co2 octahedra, corners with thirteen equivalent O(1)Ba2Gd3Co octahedra, edges with five equivalent O(1)Ba2Gd3Co octahedra, faces with two equivalent O(2)Ba2Gd2Co2 octahedra, and faces with three equivalent O(1)Ba2Gd3Co octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Co(1) atoms to form distorted OBa2Gd2Co2 octahedra that share corners with four equivalent O(2)Ba2Gd2Co2 octahedra, corners with twelve equivalent O(1)Ba2Gd3Co octahedra, and faces with eight equivalent O(1)Ba2Gd3Co octahedra. The corner-sharing octahedral tilt angles range from 0-59°.

[CIF] data_BaGd2CoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.774 _cell_length_b 6.774 _cell_length_c 6.774 _cell_angle_alpha 147.573 _cell_angle_beta 128.582 _cell_angle_gamma 62.114 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGd2CoO5 _chemical_formula_sum 'Ba1 Gd2 Co1 O5' _cell_volume 129.026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.500 0.500 1.0 Gd Gd1 1 0.703 0.703 0.000 1.0 Gd Gd2 1 0.297 0.297 0.000 1.0 Co Co3 1 0.500 0.000 0.500 1.0 O O4 1 0.407 0.147 0.259 1.0 O O5 1 0.593 0.853 0.741 1.0 O O6 1 0.112 0.853 0.259 1.0 O O7 1 0.888 0.147 0.741 1.0 O O8 1 0.500 0.500 0.000 1.0 [/CIF]

CaSm2S3

P-3m1

trigonal

CaSm2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Ca(1)S6 octahedra, corners with three equivalent Sm(1)S6 octahedra, edges with three equivalent Ca(1)S6 octahedra, and edges with nine equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and three equivalent Sm(1) atoms to form SCa3Sm3 octahedra that share corners with three equivalent S(1)Ca3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Ca3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second S site, S(2) is bonded to six equivalent Sm(1) atoms to form SSm6 octahedra that share corners with six equivalent S(1)Ca3Sm3 octahedra, edges with six equivalent S(1)Ca3Sm3 octahedra, and edges with six equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles are 4°.

CaSm2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ca(1)-S(1) bond lengths are 2.83 Å. Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Ca(1)S6 octahedra, corners with three equivalent Sm(1)S6 octahedra, edges with three equivalent Ca(1)S6 octahedra, and edges with nine equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Sm(1)-S(1) bond lengths are 2.90 Å. All Sm(1)-S(2) bond lengths are 2.78 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and three equivalent Sm(1) atoms to form SCa3Sm3 octahedra that share corners with three equivalent S(1)Ca3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Ca3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second S site, S(2) is bonded to six equivalent Sm(1) atoms to form SSm6 octahedra that share corners with six equivalent S(1)Ca3Sm3 octahedra, edges with six equivalent S(1)Ca3Sm3 octahedra, and edges with six equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles are 4°.

[CIF] data_CaSm2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.015 _cell_length_b 4.015 _cell_length_c 9.828 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSm2S3 _chemical_formula_sum 'Ca1 Sm2 S3' _cell_volume 137.225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Sm Sm1 1 0.333 0.667 0.656 1.0 Sm Sm2 1 0.667 0.333 0.344 1.0 S S3 1 0.333 0.667 0.166 1.0 S S4 1 0.667 0.333 0.834 1.0 S S5 1 0.000 0.000 0.500 1.0 [/CIF]

K2NHS2O6

C2/c

monoclinic

K2NHS2O6 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. N(1) is bonded in a distorted trigonal planar geometry to one H(1) and two equivalent S(1) atoms. H(1) is bonded in a single-bond geometry to one N(1) atom. S(1) is bonded to one N(1), one O(1), one O(2), and one O(3) atom to form corner-sharing SNO3 tetrahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to three equivalent K(1) and one S(1) atom.

K2NHS2O6 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are a spread of K(1)-O(1) bond distances ranging from 2.83-3.32 Å. There are a spread of K(1)-O(2) bond distances ranging from 3.07-3.13 Å. There are a spread of K(1)-O(3) bond distances ranging from 2.76-2.90 Å. N(1) is bonded in a distorted trigonal planar geometry to one H(1) and two equivalent S(1) atoms. The N(1)-H(1) bond length is 1.02 Å. Both N(1)-S(1) bond lengths are 1.67 Å. H(1) is bonded in a single-bond geometry to one N(1) atom. S(1) is bonded to one N(1), one O(1), one O(2), and one O(3) atom to form corner-sharing SNO3 tetrahedra. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.47 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to three equivalent K(1) and one S(1) atom.

[CIF] data_K2HS2NO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.453 _cell_length_b 7.453 _cell_length_c 7.278 _cell_angle_alpha 89.977 _cell_angle_beta 89.977 _cell_angle_gamma 62.497 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2HS2NO6 _chemical_formula_sum 'K4 H2 S4 N2 O12' _cell_volume 358.573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.291 0.018 0.142 1.0 K K1 1 0.982 0.709 0.358 1.0 K K2 1 0.709 0.982 0.858 1.0 K K3 1 0.018 0.291 0.642 1.0 H H4 1 0.453 0.547 0.250 1.0 H H5 1 0.547 0.453 0.750 1.0 S S6 1 0.778 0.422 0.138 1.0 S S7 1 0.578 0.222 0.362 1.0 S S8 1 0.222 0.578 0.862 1.0 S S9 1 0.422 0.778 0.638 1.0 N N10 1 0.584 0.416 0.250 1.0 N N11 1 0.416 0.584 0.750 1.0 O O12 1 0.827 0.288 0.977 1.0 O O13 1 0.712 0.173 0.523 1.0 O O14 1 0.173 0.712 0.023 1.0 O O15 1 0.288 0.827 0.477 1.0 O O16 1 0.697 0.636 0.092 1.0 O O17 1 0.364 0.303 0.408 1.0 O O18 1 0.303 0.364 0.908 1.0 O O19 1 0.636 0.697 0.592 1.0 O O20 1 0.948 0.348 0.268 1.0 O O21 1 0.652 0.052 0.232 1.0 O O22 1 0.052 0.652 0.732 1.0 O O23 1 0.348 0.948 0.768 1.0 [/CIF]

Li2Cu(PO3)4

P1

triclinic

Li2Cu(PO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(20), one O(21), one O(24), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(19), one O(22), one O(23), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(15), one O(18), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(17), one O(18), one O(19), one O(20), one O(23), and one O(24) atom. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(23), one O(24), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-76°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-71°. In the third P site, P(3) is bonded to one O(3), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-76°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-72°. In the fifth P site, P(5) is bonded to one O(11), one O(12), one O(15), and one O(16) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-72°. In the sixth P site, P(6) is bonded to one O(15), one O(18), one O(20), and one O(21) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(19), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. In the eighth P site, P(8) is bonded to one O(1), one O(2), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-74°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(8) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Cu(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(4), one Cu(1), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(5), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Li(3), one P(5), and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Cu(2), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Li(2), one Cu(2), and one P(7) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(6), and one P(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(7), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Li(1), one Cu(2), and one P(1) atom.

Li2Cu(PO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(20), one O(21), one O(24), one O(3), and one O(5) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The Li(1)-O(2) bond length is 2.14 Å. The Li(1)-O(20) bond length is 2.14 Å. The Li(1)-O(21) bond length is 2.31 Å. The Li(1)-O(24) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.28 Å. The Li(1)-O(5) bond length is 2.10 Å. In the second Li site, Li(2) is bonded to one O(1), one O(19), one O(22), one O(23), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The Li(2)-O(1) bond length is 2.25 Å. The Li(2)-O(19) bond length is 1.99 Å. The Li(2)-O(22) bond length is 2.40 Å. The Li(2)-O(23) bond length is 2.14 Å. The Li(2)-O(4) bond length is 2.40 Å. The Li(2)-O(6) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. The Li(3)-O(10) bond length is 2.55 Å. The Li(3)-O(12) bond length is 2.06 Å. The Li(3)-O(13) bond length is 2.01 Å. The Li(3)-O(16) bond length is 2.56 Å. The Li(3)-O(17) bond length is 2.06 Å. The Li(3)-O(7) bond length is 2.05 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(15), one O(18), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(6)O4 tetrahedra. The Li(4)-O(11) bond length is 1.97 Å. The Li(4)-O(14) bond length is 2.00 Å. The Li(4)-O(15) bond length is 2.44 Å. The Li(4)-O(18) bond length is 2.24 Å. The Li(4)-O(8) bond length is 2.14 Å. The Li(4)-O(9) bond length is 2.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(8) atom. The Cu(1)-O(1) bond length is 2.20 Å. The Cu(1)-O(11) bond length is 2.45 Å. The Cu(1)-O(12) bond length is 2.09 Å. The Cu(1)-O(2) bond length is 2.53 Å. The Cu(1)-O(5) bond length is 2.61 Å. The Cu(1)-O(6) bond length is 2.36 Å. The Cu(1)-O(7) bond length is 2.07 Å. The Cu(1)-O(8) bond length is 2.32 Å. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(17), one O(18), one O(19), one O(20), one O(23), and one O(24) atom. The Cu(2)-O(13) bond length is 2.10 Å. The Cu(2)-O(14) bond length is 2.30 Å. The Cu(2)-O(17) bond length is 2.14 Å. The Cu(2)-O(18) bond length is 2.12 Å. The Cu(2)-O(19) bond length is 2.51 Å. The Cu(2)-O(20) bond length is 2.51 Å. The Cu(2)-O(23) bond length is 2.41 Å. The Cu(2)-O(24) bond length is 2.55 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(23), one O(24), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-76°. The P(1)-O(23) bond length is 1.50 Å. The P(1)-O(24) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.64 Å. The P(1)-O(4) bond length is 1.66 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-71°. The P(2)-O(10) bond length is 1.63 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.49 Å. The P(2)-O(7) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(3), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-76°. The P(3)-O(3) bond length is 1.64 Å. The P(3)-O(5) bond length is 1.49 Å. The P(3)-O(8) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.65 Å. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(14), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-72°. The P(4)-O(10) bond length is 1.63 Å. The P(4)-O(13) bond length is 1.51 Å. The P(4)-O(14) bond length is 1.49 Å. The P(4)-O(9) bond length is 1.61 Å. In the fifth P site, P(5) is bonded to one O(11), one O(12), one O(15), and one O(16) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-72°. The P(5)-O(11) bond length is 1.49 Å. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(15) bond length is 1.63 Å. The P(5)-O(16) bond length is 1.63 Å. In the sixth P site, P(6) is bonded to one O(15), one O(18), one O(20), and one O(21) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. The P(6)-O(15) bond length is 1.65 Å. The P(6)-O(18) bond length is 1.52 Å. The P(6)-O(20) bond length is 1.49 Å. The P(6)-O(21) bond length is 1.64 Å. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(19), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-73°. The P(7)-O(16) bond length is 1.64 Å. The P(7)-O(17) bond length is 1.52 Å. The P(7)-O(19) bond length is 1.49 Å. The P(7)-O(22) bond length is 1.62 Å. In the eighth P site, P(8) is bonded to one O(1), one O(2), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-74°. The P(8)-O(1) bond length is 1.51 Å. The P(8)-O(2) bond length is 1.49 Å. The P(8)-O(21) bond length is 1.65 Å. The P(8)-O(22) bond length is 1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(8) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Cu(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Cu(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(4), one Cu(1), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one P(5), and one P(6) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Li(3), one P(5), and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Cu(2), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Cu(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Li(2), one Cu(2), and one P(7) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Cu(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a trigonal non-coplanar geometry to one Li(1), one P(6), and one P(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one P(7), and one P(8) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Li(1), one Cu(2), and one P(1) atom.

[CIF] data_Li2Cu(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.648 _cell_length_b 9.343 _cell_length_c 9.352 _cell_angle_alpha 89.891 _cell_angle_beta 93.054 _cell_angle_gamma 92.408 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cu(PO3)4 _chemical_formula_sum 'Li4 Cu2 P8 O24' _cell_volume 405.212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.499 0.997 0.999 1.0 Li Li1 1 0.496 0.002 0.503 1.0 Li Li2 1 0.502 0.499 0.501 1.0 Li Li3 1 0.499 0.505 0.001 1.0 Cu Cu4 1 0.500 0.740 0.270 1.0 Cu Cu5 1 0.505 0.271 0.748 1.0 P P6 1 0.001 0.975 0.752 1.0 P P7 1 0.995 0.755 0.529 1.0 P P8 1 0.004 0.754 0.975 1.0 P P9 1 0.998 0.530 0.753 1.0 P P10 1 0.006 0.472 0.245 1.0 P P11 1 0.995 0.245 0.024 1.0 P P12 1 0.007 0.245 0.473 1.0 P P13 1 0.995 0.023 0.246 1.0 O O14 1 0.752 0.941 0.316 1.0 O O15 1 0.236 0.955 0.177 1.0 O O16 1 0.160 0.865 0.865 1.0 O O17 1 0.842 0.861 0.635 1.0 O O18 1 0.762 0.823 0.041 1.0 O O19 1 0.239 0.828 0.458 1.0 O O20 1 0.750 0.675 0.445 1.0 O O21 1 0.245 0.681 0.056 1.0 O O22 1 0.849 0.635 0.861 1.0 O O23 1 0.142 0.637 0.637 1.0 O O24 1 0.758 0.543 0.172 1.0 O O25 1 0.255 0.556 0.322 1.0 O O26 1 0.752 0.447 0.674 1.0 O O27 1 0.244 0.456 0.827 1.0 O O28 1 0.150 0.364 0.136 1.0 O O29 1 0.871 0.365 0.364 1.0 O O30 1 0.255 0.321 0.558 1.0 O O31 1 0.752 0.318 0.941 1.0 O O32 1 0.757 0.173 0.540 1.0 O O33 1 0.237 0.176 0.957 1.0 O O34 1 0.836 0.135 0.134 1.0 O O35 1 0.150 0.136 0.365 1.0 O O36 1 0.241 0.053 0.679 1.0 O O37 1 0.761 0.044 0.821 1.0 [/CIF]

LiV2OF5

P1

triclinic

LiV2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(14), one F(17), one F(4), and one F(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one F(13), one F(19), one F(2), one F(6), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(2), one O(4), one F(1), one F(15), one F(3), and one F(8) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(1), one F(17), one F(3), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. In the second V site, V(2) is bonded to one O(1), one F(11), one F(12), one F(16), one F(18), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. In the third V site, V(3) is bonded to one O(1), one F(11), one F(13), one F(16), one F(2), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the fourth V site, V(4) is bonded to one O(2), one F(10), one F(14), one F(17), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. In the fifth V site, V(5) is bonded to one O(3), one F(10), one F(14), one F(19), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. In the sixth V site, V(6) is bonded to one O(4), one F(1), one F(15), one F(20), one F(3), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. In the seventh V site, V(7) is bonded to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the eighth V site, V(8) is bonded to one O(3), one F(13), one F(19), one F(2), one F(6), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(8) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(6), and one V(7) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(4), one V(1), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(8) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one V(6) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(1), and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(7) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(8) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(1), and one V(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(3), one V(5), and one V(8) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one V(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(7) atom. In the thirteenth F site, F(13) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(8) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(6), and one V(7) atom. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. In the eighteenth F site, F(18) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(7) atom. In the nineteenth F site, F(19) is bonded in a distorted T-shaped geometry to one Li(3), one V(5), and one V(8) atom. In the twentieth F site, F(20) is bonded in a T-shaped geometry to one Li(2), one V(6), and one V(7) atom.

LiV2OF5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(14), one F(17), one F(4), and one F(7) atom. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-F(10) bond length is 1.94 Å. The Li(1)-F(14) bond length is 2.06 Å. The Li(1)-F(17) bond length is 1.93 Å. The Li(1)-F(4) bond length is 2.46 Å. The Li(1)-F(7) bond length is 2.11 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(8) atom. The Li(2)-O(4) bond length is 2.04 Å. The Li(2)-F(12) bond length is 1.88 Å. The Li(2)-F(15) bond length is 2.30 Å. The Li(2)-F(18) bond length is 1.97 Å. The Li(2)-F(20) bond length is 2.33 Å. The Li(2)-F(8) bond length is 1.99 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one F(13), one F(19), one F(2), one F(6), and one F(9) atom. The Li(3)-O(1) bond length is 2.03 Å. The Li(3)-F(13) bond length is 2.10 Å. The Li(3)-F(19) bond length is 2.42 Å. The Li(3)-F(2) bond length is 1.93 Å. The Li(3)-F(6) bond length is 2.07 Å. The Li(3)-F(9) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(2), one O(4), one F(1), one F(15), one F(3), and one F(8) atom. The Li(4)-O(2) bond length is 2.02 Å. The Li(4)-O(4) bond length is 2.35 Å. The Li(4)-F(1) bond length is 2.09 Å. The Li(4)-F(15) bond length is 1.91 Å. The Li(4)-F(3) bond length is 1.88 Å. The Li(4)-F(8) bond length is 2.38 Å. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one F(1), one F(17), one F(3), one F(4), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. The V(1)-O(2) bond length is 1.80 Å. The V(1)-F(1) bond length is 2.03 Å. The V(1)-F(17) bond length is 2.02 Å. The V(1)-F(3) bond length is 2.01 Å. The V(1)-F(4) bond length is 1.96 Å. The V(1)-F(8) bond length is 2.02 Å. In the second V site, V(2) is bonded to one O(1), one F(11), one F(12), one F(16), one F(18), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. The V(2)-O(1) bond length is 1.78 Å. The V(2)-F(11) bond length is 1.94 Å. The V(2)-F(12) bond length is 2.08 Å. The V(2)-F(16) bond length is 1.95 Å. The V(2)-F(18) bond length is 2.05 Å. The V(2)-F(5) bond length is 2.00 Å. In the third V site, V(3) is bonded to one O(1), one F(11), one F(13), one F(16), one F(2), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. The V(3)-O(1) bond length is 1.78 Å. The V(3)-F(11) bond length is 1.96 Å. The V(3)-F(13) bond length is 2.01 Å. The V(3)-F(16) bond length is 1.96 Å. The V(3)-F(2) bond length is 2.02 Å. The V(3)-F(6) bond length is 2.03 Å. In the fourth V site, V(4) is bonded to one O(2), one F(10), one F(14), one F(17), one F(4), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. The V(4)-O(2) bond length is 1.79 Å. The V(4)-F(10) bond length is 2.01 Å. The V(4)-F(14) bond length is 2.02 Å. The V(4)-F(17) bond length is 2.01 Å. The V(4)-F(4) bond length is 1.98 Å. The V(4)-F(7) bond length is 1.99 Å. In the fifth V site, V(5) is bonded to one O(3), one F(10), one F(14), one F(19), one F(7), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. The V(5)-O(3) bond length is 1.80 Å. The V(5)-F(10) bond length is 2.02 Å. The V(5)-F(14) bond length is 2.03 Å. The V(5)-F(19) bond length is 1.97 Å. The V(5)-F(7) bond length is 2.00 Å. The V(5)-F(9) bond length is 2.03 Å. In the sixth V site, V(6) is bonded to one O(4), one F(1), one F(15), one F(20), one F(3), and one F(8) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. The V(6)-O(4) bond length is 1.83 Å. The V(6)-F(1) bond length is 1.99 Å. The V(6)-F(15) bond length is 2.02 Å. The V(6)-F(20) bond length is 1.97 Å. The V(6)-F(3) bond length is 2.04 Å. The V(6)-F(8) bond length is 2.05 Å. In the seventh V site, V(7) is bonded to one O(4), one F(12), one F(15), one F(18), one F(20), and one F(5) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. The V(7)-O(4) bond length is 1.80 Å. The V(7)-F(12) bond length is 2.00 Å. The V(7)-F(15) bond length is 2.11 Å. The V(7)-F(18) bond length is 2.00 Å. The V(7)-F(20) bond length is 1.98 Å. The V(7)-F(5) bond length is 1.90 Å. In the eighth V site, V(8) is bonded to one O(3), one F(13), one F(19), one F(2), one F(6), and one F(9) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. The V(8)-O(3) bond length is 1.78 Å. The V(8)-F(13) bond length is 1.98 Å. The V(8)-F(19) bond length is 1.98 Å. The V(8)-F(2) bond length is 2.01 Å. The V(8)-F(6) bond length is 2.02 Å. The V(8)-F(9) bond length is 2.00 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(8) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(6), and one V(7) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(4), one V(1), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(8) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one V(6) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(1), and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(7) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(8) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(1), and one V(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(3), one V(5), and one V(8) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one V(5) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(7) atom. In the thirteenth F site, F(13) is bonded in a T-shaped geometry to one Li(3), one V(3), and one V(8) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(6), and one V(7) atom. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. In the eighteenth F site, F(18) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(7) atom. In the nineteenth F site, F(19) is bonded in a distorted T-shaped geometry to one Li(3), one V(5), and one V(8) atom. In the twentieth F site, F(20) is bonded in a T-shaped geometry to one Li(2), one V(6), and one V(7) atom.

[CIF] data_LiV2OF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.069 _cell_length_b 5.414 _cell_length_c 16.786 _cell_angle_alpha 84.820 _cell_angle_beta 82.399 _cell_angle_gamma 62.366 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2OF5 _chemical_formula_sum 'Li4 V8 O4 F20' _cell_volume 404.282 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.497 0.688 0.309 1.0 Li Li1 1 0.625 0.806 0.919 1.0 Li Li2 1 0.736 0.953 0.559 1.0 Li Li3 1 0.274 0.419 0.056 1.0 V V4 1 0.659 0.598 0.127 1.0 V V5 1 0.733 0.766 0.742 1.0 V V6 1 0.137 0.120 0.630 1.0 V V7 1 0.245 0.252 0.243 1.0 V V8 1 0.899 0.860 0.377 1.0 V V9 1 0.023 0.977 0.998 1.0 V V10 1 0.373 0.402 0.875 1.0 V V11 1 0.481 0.515 0.495 1.0 O O12 1 0.500 0.924 0.663 1.0 O O13 1 0.029 0.404 0.160 1.0 O O14 1 0.261 0.664 0.412 1.0 O O15 1 0.297 0.682 0.938 1.0 F F16 1 0.237 0.792 0.095 1.0 F F17 1 0.160 0.812 0.565 1.0 F F18 1 0.684 0.290 0.063 1.0 F F19 1 0.570 0.934 0.184 1.0 F F20 1 0.526 0.532 0.780 1.0 F F21 1 0.728 0.321 0.587 1.0 F F22 1 0.074 0.992 0.278 1.0 F F23 1 0.787 0.753 0.024 1.0 F F24 1 0.711 0.736 0.476 1.0 F F25 1 0.922 0.547 0.314 1.0 F F26 1 0.053 0.459 0.684 1.0 F F27 1 0.952 0.594 0.845 1.0 F F28 1 0.311 0.255 0.531 1.0 F F29 1 0.487 0.056 0.337 1.0 F F30 1 0.247 0.206 0.976 1.0 F F31 1 0.948 0.989 0.722 1.0 F F32 1 0.482 0.468 0.228 1.0 F F33 1 0.447 0.050 0.826 1.0 F F34 1 0.803 0.195 0.435 1.0 F F35 1 0.778 0.154 0.908 1.0 [/CIF]

Sr3Mn3N5

P-1

triclinic

Sr3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing MnN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NSr4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Sr(1), three equivalent Sr(2), one Mn(1), and one Mn(3) atom.

Sr3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Sr(1)-N(1) bond length is 2.88 Å. The Sr(1)-N(3) bond length is 2.61 Å. The Sr(1)-N(4) bond length is 2.64 Å. The Sr(1)-N(5) bond length is 2.97 Å. There is one shorter (2.56 Å) and one longer (2.69 Å) Sr(1)-N(2) bond length. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. The Sr(2)-N(1) bond length is 2.70 Å. The Sr(2)-N(3) bond length is 2.60 Å. The Sr(2)-N(4) bond length is 2.72 Å. There are a spread of Sr(2)-N(5) bond distances ranging from 2.69-2.98 Å. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. The Sr(3)-N(1) bond length is 2.63 Å. The Sr(3)-N(2) bond length is 2.57 Å. The Sr(3)-N(4) bond length is 2.69 Å. There is one shorter (2.49 Å) and one longer (2.58 Å) Sr(3)-N(3) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The Mn(1)-N(1) bond length is 1.87 Å. The Mn(1)-N(5) bond length is 1.81 Å. There is one shorter (1.88 Å) and one longer (1.90 Å) Mn(1)-N(3) bond length. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The Mn(2)-N(1) bond length is 1.91 Å. The Mn(2)-N(2) bond length is 1.84 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Mn(2)-N(4) bond length. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing MnN4 tetrahedra. The Mn(3)-N(1) bond length is 1.98 Å. The Mn(3)-N(2) bond length is 1.87 Å. The Mn(3)-N(4) bond length is 1.91 Å. The Mn(3)-N(5) bond length is 1.83 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NSr4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Sr(1), three equivalent Sr(2), one Mn(1), and one Mn(3) atom.

[CIF] data_Sr3Mn3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.638 _cell_length_b 7.083 _cell_length_c 8.572 _cell_angle_alpha 107.879 _cell_angle_beta 102.824 _cell_angle_gamma 95.130 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Mn3N5 _chemical_formula_sum 'Sr6 Mn6 N10' _cell_volume 313.024 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.821 0.418 0.615 1.0 Sr Sr1 1 0.179 0.582 0.385 1.0 Sr Sr2 1 0.659 0.868 0.880 1.0 Sr Sr3 1 0.341 0.132 0.120 1.0 Sr Sr4 1 0.653 0.677 0.208 1.0 Sr Sr5 1 0.347 0.323 0.792 1.0 Mn Mn6 1 0.912 0.322 0.976 1.0 Mn Mn7 1 0.088 0.678 0.024 1.0 Mn Mn8 1 0.686 0.959 0.572 1.0 Mn Mn9 1 0.314 0.041 0.428 1.0 Mn Mn10 1 0.093 0.891 0.701 1.0 Mn Mn11 1 0.907 0.109 0.299 1.0 N N12 1 0.923 0.122 0.777 1.0 N N13 1 0.077 0.878 0.223 1.0 N N14 1 0.823 0.729 0.524 1.0 N N15 1 0.177 0.271 0.476 1.0 N N16 1 0.764 0.534 0.923 1.0 N N17 1 0.236 0.466 0.077 1.0 N N18 1 0.366 0.941 0.614 1.0 N N19 1 0.634 0.059 0.386 1.0 N N20 1 0.164 0.778 0.868 1.0 N N21 1 0.836 0.222 0.132 1.0 [/CIF]

UMn5P3

Pnma

orthorhombic

UMn5P3 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one P(2) and three equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. In the second Mn site, Mn(2) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. In the third Mn site, Mn(3) is bonded to one P(1), one P(3), and two equivalent P(2) atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one P(2) and three equivalent P(3) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(2), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent U(1), one Mn(3), one Mn(5), two equivalent Mn(2), and three equivalent Mn(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent U(1), one Mn(1), one Mn(2), one Mn(4), two equivalent Mn(3), and two equivalent Mn(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent U(1), one Mn(2), one Mn(3), two equivalent Mn(5), and three equivalent Mn(4) atoms.

UMn5P3 crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. Both U(1)-P(1) bond lengths are 2.88 Å. Both U(1)-P(2) bond lengths are 2.85 Å. Both U(1)-P(3) bond lengths are 2.86 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one P(2) and three equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. The Mn(1)-P(2) bond length is 2.41 Å. There are two shorter (2.40 Å) and one longer (2.41 Å) Mn(1)-P(1) bond length. In the second Mn site, Mn(2) is bonded to one P(2), one P(3), and two equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. The Mn(2)-P(2) bond length is 2.38 Å. The Mn(2)-P(3) bond length is 2.34 Å. Both Mn(2)-P(1) bond lengths are 2.37 Å. In the third Mn site, Mn(3) is bonded to one P(1), one P(3), and two equivalent P(2) atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. The Mn(3)-P(1) bond length is 2.36 Å. The Mn(3)-P(3) bond length is 2.40 Å. Both Mn(3)-P(2) bond lengths are 2.36 Å. In the fourth Mn site, Mn(4) is bonded to one P(2) and three equivalent P(3) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. The Mn(4)-P(2) bond length is 2.27 Å. There is one shorter (2.31 Å) and two longer (2.32 Å) Mn(4)-P(3) bond lengths. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one P(1), two equivalent P(2), and two equivalent P(3) atoms. The Mn(5)-P(1) bond length is 2.43 Å. Both Mn(5)-P(2) bond lengths are 2.57 Å. Both Mn(5)-P(3) bond lengths are 2.53 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent U(1), one Mn(3), one Mn(5), two equivalent Mn(2), and three equivalent Mn(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent U(1), one Mn(1), one Mn(2), one Mn(4), two equivalent Mn(3), and two equivalent Mn(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent U(1), one Mn(2), one Mn(3), two equivalent Mn(5), and three equivalent Mn(4) atoms.

[CIF] data_UMn5P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.590 _cell_length_b 10.923 _cell_length_c 12.408 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UMn5P3 _chemical_formula_sum 'U4 Mn20 P12' _cell_volume 486.519 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.250 0.589 0.704 1.0 U U1 1 0.750 0.411 0.296 1.0 U U2 1 0.750 0.089 0.796 1.0 U U3 1 0.250 0.911 0.204 1.0 Mn Mn4 1 0.250 0.408 0.489 1.0 Mn Mn5 1 0.750 0.713 0.316 1.0 Mn Mn6 1 0.750 0.787 0.816 1.0 Mn Mn7 1 0.250 0.287 0.684 1.0 Mn Mn8 1 0.250 0.614 0.193 1.0 Mn Mn9 1 0.750 0.386 0.807 1.0 Mn Mn10 1 0.750 0.114 0.307 1.0 Mn Mn11 1 0.250 0.886 0.693 1.0 Mn Mn12 1 0.250 0.034 0.436 1.0 Mn Mn13 1 0.750 0.966 0.564 1.0 Mn Mn14 1 0.750 0.534 0.064 1.0 Mn Mn15 1 0.250 0.466 0.936 1.0 Mn Mn16 1 0.750 0.908 0.011 1.0 Mn Mn17 1 0.250 0.092 0.989 1.0 Mn Mn18 1 0.250 0.713 0.977 1.0 Mn Mn19 1 0.750 0.287 0.023 1.0 Mn Mn20 1 0.750 0.213 0.523 1.0 Mn Mn21 1 0.250 0.787 0.477 1.0 Mn Mn22 1 0.250 0.213 0.184 1.0 Mn Mn23 1 0.750 0.592 0.511 1.0 P P24 1 0.250 0.592 0.382 1.0 P P25 1 0.750 0.408 0.618 1.0 P P26 1 0.750 0.092 0.118 1.0 P P27 1 0.250 0.908 0.882 1.0 P P28 1 0.750 0.770 0.624 1.0 P P29 1 0.250 0.230 0.376 1.0 P P30 1 0.250 0.412 0.116 1.0 P P31 1 0.750 0.588 0.884 1.0 P P32 1 0.750 0.912 0.384 1.0 P P33 1 0.250 0.088 0.616 1.0 P P34 1 0.250 0.270 0.876 1.0 P P35 1 0.750 0.730 0.124 1.0 [/CIF]

RbSO2

Pnma

orthorhombic

RbSO2 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. S(1) is bonded in a water-like geometry to two equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to three equivalent Rb(1) and one S(1) atom.

RbSO2 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are a spread of Rb(1)-O(1) bond distances ranging from 2.94-3.09 Å. S(1) is bonded in a water-like geometry to two equivalent O(1) atoms. Both S(1)-O(1) bond lengths are 1.53 Å. O(1) is bonded in a 4-coordinate geometry to three equivalent Rb(1) and one S(1) atom.

[CIF] data_RbSO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.460 _cell_length_b 8.171 _cell_length_c 7.465 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSO2 _chemical_formula_sum 'Rb4 S4 O8' _cell_volume 394.066 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.857 0.358 1.0 Rb Rb1 1 0.250 0.143 0.642 1.0 Rb Rb2 1 0.250 0.643 0.858 1.0 Rb Rb3 1 0.750 0.357 0.142 1.0 S S4 1 0.750 0.895 0.849 1.0 S S5 1 0.250 0.105 0.151 1.0 S S6 1 0.250 0.605 0.349 1.0 S S7 1 0.750 0.395 0.651 1.0 O O8 1 0.946 0.889 0.734 1.0 O O9 1 0.054 0.111 0.266 1.0 O O10 1 0.054 0.611 0.234 1.0 O O11 1 0.446 0.111 0.266 1.0 O O12 1 0.946 0.389 0.766 1.0 O O13 1 0.554 0.889 0.734 1.0 O O14 1 0.554 0.389 0.766 1.0 O O15 1 0.446 0.611 0.234 1.0 [/CIF]

Li2In2SiSe6

Cc

monoclinic

Li2In2SiSe6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form LiSe4 trigonal pyramids that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. In the second Li site, Li(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(6) atom to form LiSe4 tetrahedra that share corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(5) atom to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. Si(1) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form SiSe4 tetrahedra that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 tetrahedra. In the second Se site, Se(2) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 trigonal pyramids. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(1), and one Si(1) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one In(2), and one Si(1) atom. In the fifth Se site, Se(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one In(1), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(2), and one Si(1) atom.

Li2In2SiSe6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form LiSe4 trigonal pyramids that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. The Li(1)-Se(1) bond length is 2.69 Å. The Li(1)-Se(2) bond length is 2.67 Å. The Li(1)-Se(4) bond length is 2.90 Å. The Li(1)-Se(5) bond length is 2.68 Å. In the second Li site, Li(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(6) atom to form LiSe4 tetrahedra that share corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. The Li(2)-Se(1) bond length is 2.69 Å. The Li(2)-Se(2) bond length is 2.68 Å. The Li(2)-Se(3) bond length is 2.66 Å. The Li(2)-Se(6) bond length is 2.71 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(5) atom to form InSe4 tetrahedra that share corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. The In(1)-Se(1) bond length is 2.63 Å. The In(1)-Se(2) bond length is 2.63 Å. The In(1)-Se(3) bond length is 2.67 Å. The In(1)-Se(5) bond length is 2.66 Å. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form InSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, corners with three equivalent Li(2)Se4 tetrahedra, and corners with three equivalent Li(1)Se4 trigonal pyramids. The In(2)-Se(1) bond length is 2.65 Å. The In(2)-Se(2) bond length is 2.64 Å. The In(2)-Se(4) bond length is 2.66 Å. The In(2)-Se(6) bond length is 2.65 Å. Si(1) is bonded to one Se(3), one Se(4), one Se(5), and one Se(6) atom to form SiSe4 tetrahedra that share corners with two equivalent Li(2)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with two equivalent Li(1)Se4 trigonal pyramids. The Si(1)-Se(3) bond length is 2.28 Å. The Si(1)-Se(4) bond length is 2.27 Å. The Si(1)-Se(5) bond length is 2.30 Å. The Si(1)-Se(6) bond length is 2.29 Å. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 tetrahedra. In the second Se site, Se(2) is bonded to one Li(1), one Li(2), one In(1), and one In(2) atom to form corner-sharing SeLi2In2 trigonal pyramids. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(1), and one Si(1) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one In(2), and one Si(1) atom. In the fifth Se site, Se(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one In(1), and one Si(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one In(2), and one Si(1) atom.

[CIF] data_Li2In2SiSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.457 _cell_length_b 7.457 _cell_length_c 12.804 _cell_angle_alpha 73.128 _cell_angle_beta 73.128 _cell_angle_gamma 60.692 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2In2SiSe6 _chemical_formula_sum 'Li4 In4 Si2 Se12' _cell_volume 584.608 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.979 0.602 0.158 1.0 Li Li1 1 0.602 0.979 0.658 1.0 Li Li2 1 0.400 0.600 0.500 1.0 Li Li3 1 0.600 0.400 1.000 1.0 In In4 1 0.073 0.885 0.811 1.0 In In5 1 0.885 0.073 0.311 1.0 In In6 1 0.090 0.223 0.508 1.0 In In7 1 0.223 0.090 0.008 1.0 Si Si8 1 0.995 0.456 0.752 1.0 Si Si9 1 0.456 0.995 0.252 1.0 Se Se10 1 0.228 0.740 0.995 1.0 Se Se11 1 0.740 0.228 0.495 1.0 Se Se12 1 0.872 0.336 0.121 1.0 Se Se13 1 0.336 0.872 0.621 1.0 Se Se14 1 0.790 0.285 0.803 1.0 Se Se15 1 0.285 0.790 0.303 1.0 Se Se16 1 0.314 0.277 0.803 1.0 Se Se17 1 0.277 0.314 0.303 1.0 Se Se18 1 0.793 0.750 0.832 1.0 Se Se19 1 0.750 0.793 0.332 1.0 Se Se20 1 0.038 0.563 0.564 1.0 Se Se21 1 0.563 0.038 0.064 1.0 [/CIF]

TbMnGe

Pnma

orthorhombic

TbMnGe crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 5-coordinate geometry to five equivalent Ge(1) atoms. Mn(1) is bonded in a 4-coordinate geometry to four equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Tb(1) and four equivalent Mn(1) atoms.

TbMnGe crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 5-coordinate geometry to five equivalent Ge(1) atoms. There are a spread of Tb(1)-Ge(1) bond distances ranging from 2.97-3.01 Å. Mn(1) is bonded in a 4-coordinate geometry to four equivalent Ge(1) atoms. There are a spread of Mn(1)-Ge(1) bond distances ranging from 2.56-2.80 Å. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Tb(1) and four equivalent Mn(1) atoms.

[CIF] data_TbMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.125 _cell_length_b 7.107 _cell_length_c 7.962 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMnGe _chemical_formula_sum 'Tb4 Mn4 Ge4' _cell_volume 233.435 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.250 0.523 0.181 1.0 Tb Tb1 1 0.750 0.477 0.819 1.0 Tb Tb2 1 0.250 0.023 0.319 1.0 Tb Tb3 1 0.750 0.977 0.681 1.0 Mn Mn4 1 0.750 0.367 0.445 1.0 Mn Mn5 1 0.250 0.133 0.945 1.0 Mn Mn6 1 0.750 0.867 0.055 1.0 Mn Mn7 1 0.250 0.633 0.555 1.0 Ge Ge8 1 0.250 0.277 0.618 1.0 Ge Ge9 1 0.750 0.223 0.118 1.0 Ge Ge10 1 0.250 0.777 0.882 1.0 Ge Ge11 1 0.750 0.723 0.382 1.0 [/CIF]

NaMg14Al

Amm2

orthorhombic

NaMg14Al crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(7); four equivalent Mg(3); four Mg(5,5); and two equivalent Al(1) atoms to form NaMg10Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Na(1)Mg10Al2 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Al(1)Na2Mg10 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(6)Mg11Al cuboctahedra. There are nine inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); two equivalent Mg(6); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Mg10Al2 cuboctahedra; corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with eight equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Al(1)Na2Mg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(7)NaMg11 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); two equivalent Mg(7); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Al(1)Na2Mg10 cuboctahedra; corners with six equivalent Mg(2)Mg12 cuboctahedra; corners with eight equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Na(1)Mg10Al2 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(6)Mg11Al cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Al(1) atoms to form distorted MgNa2Mg8Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(5)NaMg10Al cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Na(1)Mg10Al2 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Al(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaMg10Al cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Mg10Al2 cuboctahedra; corners with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; corners with four equivalent Al(1)Na2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(5)NaMg10Al cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaMg10Al cuboctahedra. In the fifth Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Al(1) atom to form distorted MgNaMg10Al cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra; corners with four equivalent Mg(7)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(6)Mg11Al cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(5)NaMg10Al cuboctahedra; edges with two equivalent Mg(7)NaMg11 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Mg10Al2 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Al(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with four equivalent Mg(4)Mg12 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. In the sixth Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Al(1) atom to form distorted MgNaMg10Al cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra; corners with four equivalent Mg(7)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(6)Mg11Al cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(5)NaMg10Al cuboctahedra; edges with two equivalent Mg(7)NaMg11 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Mg10Al2 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Al(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. In the seventh Mg site, Mg(6) is bonded to one Mg(1); two equivalent Mg(3); two equivalent Mg(4); two equivalent Mg(7); four Mg(5,5); and one Al(1) atom to form distorted MgMg11Al cuboctahedra that share corners with four equivalent Mg(7)NaMg11 cuboctahedra; corners with six equivalent Mg(6)Mg11Al cuboctahedra; corners with eight Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(7)NaMg11 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with four Mg(5,5)NaMg10Al cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Al(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with three equivalent Na(1)Mg10Al2 cuboctahedra; faces with three equivalent Mg(2)Mg12 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. In the eighth Mg site, Mg(7) is bonded to one Na(1); one Mg(2); two equivalent Mg(3); two equivalent Mg(4); two equivalent Mg(6); and four Mg(5,5) atoms to form distorted MgNaMg11 cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra; corners with six equivalent Mg(7)NaMg11 cuboctahedra; corners with eight Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(6)Mg11Al cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with four Mg(5,5)NaMg10Al cuboctahedra; a faceface with one Na(1)Mg10Al2 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; faces with three equivalent Al(1)Na2Mg10 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. In the ninth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Mg10Al2 cuboctahedra; corners with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; corners with four equivalent Al(1)Na2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(5)NaMg10Al cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaMg10Al cuboctahedra. Al(1) is bonded to two equivalent Na(1); two equivalent Mg(6); four equivalent Mg(3); and four Mg(5,5) atoms to form AlNa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with six equivalent Al(1)Na2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Na(1)Mg10Al2 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(7)NaMg11 cuboctahedra.

NaMg14Al crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(7); four equivalent Mg(3); four Mg(5,5); and two equivalent Al(1) atoms to form NaMg10Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Na(1)Mg10Al2 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Al(1)Na2Mg10 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(6)Mg11Al cuboctahedra. Both Na(1)-Mg(7) bond lengths are 3.22 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Na(1)-Mg(3) bond lengths. All Na(1)-Mg(5,5) bond lengths are 3.20 Å. Both Na(1)-Al(1) bond lengths are 3.19 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2); two equivalent Mg(6); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Mg10Al2 cuboctahedra; corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with eight equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Al(1)Na2Mg10 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(7)NaMg11 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.19 Å. Both Mg(1)-Mg(6) bond lengths are 3.21 Å. All Mg(1)-Mg(4,4) bond lengths are 3.18 Å. All Mg(1)-Mg(5,5) bond lengths are 3.18 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1); two equivalent Mg(7); four Mg(4,4); and four Mg(5,5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Al(1)Na2Mg10 cuboctahedra; corners with six equivalent Mg(2)Mg12 cuboctahedra; corners with eight equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Na(1)Mg10Al2 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(6)Mg11Al cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.17 Å. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg(2)-Mg(4,4) bond lengths. All Mg(2)-Mg(5,5) bond lengths are 3.21 Å. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Al(1) atoms to form distorted MgNa2Mg8Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with six equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(5)NaMg10Al cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Na(1)Mg10Al2 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Al(1)Na2Mg10 cuboctahedra; and faces with eight Mg(5,5)NaMg10Al cuboctahedra. There is one shorter (3.15 Å) and one longer (3.24 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 3.19 Å. Both Mg(3)-Mg(6) bond lengths are 3.17 Å. Both Mg(3)-Mg(7) bond lengths are 3.20 Å. There is one shorter (3.15 Å) and one longer (3.21 Å) Mg(3)-Al(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Mg10Al2 cuboctahedra; corners with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; corners with four equivalent Al(1)Na2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(5)NaMg10Al cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaMg10Al cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.19 Å. Both Mg(4)-Mg(5) bond lengths are 3.19 Å. Both Mg(4)-Mg(6) bond lengths are 3.23 Å. Both Mg(4)-Mg(7) bond lengths are 3.16 Å. In the fifth Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Al(1) atom to form distorted MgNaMg10Al cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra; corners with four equivalent Mg(7)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(6)Mg11Al cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(5)NaMg10Al cuboctahedra; edges with two equivalent Mg(7)NaMg11 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Mg10Al2 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Al(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with four equivalent Mg(4)Mg12 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. There is one shorter (3.13 Å) and one longer (3.25 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.15 Å) and one longer (3.21 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.15 Å) and one longer (3.20 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Al(1) bond length is 3.16 Å. In the sixth Mg site, Mg(5) is bonded to one Na(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Al(1) atom to form distorted MgNaMg10Al cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra; corners with four equivalent Mg(7)NaMg11 cuboctahedra; corners with ten Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(6)Mg11Al cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with two equivalent Mg(5)NaMg10Al cuboctahedra; edges with two equivalent Mg(7)NaMg11 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; a faceface with one Na(1)Mg10Al2 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; a faceface with one Al(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with four Mg(4,4)Mg12 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. The Mg(5)-Mg(3) bond length is 3.19 Å. The Mg(5)-Mg(4) bond length is 3.19 Å. There is one shorter (3.15 Å) and one longer (3.21 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.15 Å) and one longer (3.20 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Al(1) bond length is 3.16 Å. In the seventh Mg site, Mg(6) is bonded to one Mg(1); two equivalent Mg(3); two equivalent Mg(4); two equivalent Mg(7); four Mg(5,5); and one Al(1) atom to form distorted MgMg11Al cuboctahedra that share corners with four equivalent Mg(7)NaMg11 cuboctahedra; corners with six equivalent Mg(6)Mg11Al cuboctahedra; corners with eight Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(7)NaMg11 cuboctahedra; edges with two equivalent Al(1)Na2Mg10 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with four Mg(5,5)NaMg10Al cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Al(1)Na2Mg10 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with three equivalent Na(1)Mg10Al2 cuboctahedra; faces with three equivalent Mg(2)Mg12 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. Both Mg(6)-Mg(7) bond lengths are 3.19 Å. The Mg(6)-Al(1) bond length is 3.16 Å. In the eighth Mg site, Mg(7) is bonded to one Na(1); one Mg(2); two equivalent Mg(3); two equivalent Mg(4); two equivalent Mg(6); and four Mg(5,5) atoms to form distorted MgNaMg11 cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra; corners with six equivalent Mg(7)NaMg11 cuboctahedra; corners with eight Mg(5,5)NaMg10Al cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with two equivalent Mg(6)Mg11Al cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with four Mg(4,4)Mg12 cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with four Mg(5,5)NaMg10Al cuboctahedra; a faceface with one Na(1)Mg10Al2 cuboctahedra; a faceface with one Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; faces with three equivalent Al(1)Na2Mg10 cuboctahedra; and faces with four Mg(5,5)NaMg10Al cuboctahedra. In the ninth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Mg10Al2 cuboctahedra; corners with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; corners with four equivalent Al(1)Na2Mg10 cuboctahedra; corners with six Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(2)Mg12 cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(5)NaMg10Al cuboctahedra; edges with four equivalent Mg(7)NaMg11 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with two equivalent Mg(7)NaMg11 cuboctahedra; and faces with eight Mg(5,5)NaMg10Al cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.19 Å. Both Mg(4)-Mg(5) bond lengths are 3.19 Å. Both Mg(4)-Mg(6) bond lengths are 3.23 Å. Both Mg(4)-Mg(7) bond lengths are 3.16 Å. Al(1) is bonded to two equivalent Na(1); two equivalent Mg(6); four equivalent Mg(3); and four Mg(5,5) atoms to form AlNa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra; corners with six equivalent Al(1)Na2Mg10 cuboctahedra; corners with eight Mg(4,4)Mg12 cuboctahedra; edges with two equivalent Na(1)Mg10Al2 cuboctahedra; edges with four equivalent Mg(6)Mg11Al cuboctahedra; edges with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; edges with eight Mg(5,5)NaMg10Al cuboctahedra; faces with two equivalent Na(1)Mg10Al2 cuboctahedra; faces with two equivalent Mg(6)Mg11Al cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with four equivalent Mg(3)Na2Mg8Al2 cuboctahedra; faces with four Mg(5,5)NaMg10Al cuboctahedra; and faces with six equivalent Mg(7)NaMg11 cuboctahedra.

[CIF] data_NaMg14Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.357 _cell_length_b 6.383 _cell_length_c 10.424 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.136 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMg14Al _chemical_formula_sum 'Na1 Mg14 Al1' _cell_volume 365.787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.166 0.833 0.125 1.0 Mg Mg1 1 0.167 0.333 0.625 1.0 Mg Mg2 1 0.167 0.834 0.625 1.0 Mg Mg3 1 0.667 0.337 0.125 1.0 Mg Mg4 1 0.666 0.333 0.625 1.0 Mg Mg5 1 0.667 0.830 0.125 1.0 Mg Mg6 1 0.666 0.833 0.625 1.0 Mg Mg7 1 0.332 0.171 0.374 1.0 Mg Mg8 1 0.332 0.171 0.876 1.0 Mg Mg9 1 0.332 0.662 0.374 1.0 Mg Mg10 1 0.332 0.662 0.876 1.0 Mg Mg11 1 0.836 0.168 0.371 1.0 Mg Mg12 1 0.836 0.168 0.879 1.0 Mg Mg13 1 0.830 0.665 0.378 1.0 Mg Mg14 1 0.830 0.665 0.872 1.0 Al Al15 1 0.171 0.336 0.125 1.0 [/CIF]

Cs2Hg3Sn2S8

P-1

triclinic

Cs2Hg3Sn2S8 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to one Hg(1), two equivalent S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted trigonal planar geometry to one Cs(1), one S(1), one S(2), and one S(4) atom. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cs(1), one Hg(1), and one Sn(1) atom to form distorted edge-sharing SCs2SnHg trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1), one Hg(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), one Hg(2), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Hg(1), and one Sn(1) atom.

Cs2Hg3Sn2S8 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to one Hg(1), two equivalent S(1), two equivalent S(3), two equivalent S(4), and three equivalent S(2) atoms. The Cs(1)-Hg(1) bond length is 4.23 Å. There is one shorter (3.69 Å) and one longer (3.72 Å) Cs(1)-S(1) bond length. There is one shorter (3.88 Å) and one longer (4.08 Å) Cs(1)-S(3) bond length. There is one shorter (3.63 Å) and one longer (3.79 Å) Cs(1)-S(4) bond length. There are a spread of Cs(1)-S(2) bond distances ranging from 3.63-4.03 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted trigonal planar geometry to one Cs(1), one S(1), one S(2), and one S(4) atom. The Hg(1)-S(1) bond length is 2.45 Å. The Hg(1)-S(2) bond length is 2.50 Å. The Hg(1)-S(4) bond length is 2.59 Å. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Both Hg(2)-S(3) bond lengths are 2.37 Å. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. The Sn(1)-S(1) bond length is 2.41 Å. The Sn(1)-S(2) bond length is 2.40 Å. The Sn(1)-S(3) bond length is 2.43 Å. The Sn(1)-S(4) bond length is 2.40 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cs(1), one Hg(1), and one Sn(1) atom to form distorted edge-sharing SCs2SnHg trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1), one Hg(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), one Hg(2), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Hg(1), and one Sn(1) atom.

[CIF] data_Cs2Sn2Hg3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.876 _cell_length_b 8.040 _cell_length_c 9.335 _cell_angle_alpha 107.969 _cell_angle_beta 92.822 _cell_angle_gamma 108.715 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Sn2Hg3S8 _chemical_formula_sum 'Cs2 Sn2 Hg3 S8' _cell_volume 458.647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.111 0.456 0.747 1.0 Cs Cs1 1 0.889 0.544 0.253 1.0 Sn Sn2 1 0.744 0.839 0.740 1.0 Sn Sn3 1 0.256 0.161 0.260 1.0 Hg Hg4 1 0.331 0.084 0.881 1.0 Hg Hg5 1 0.500 0.000 0.500 1.0 Hg Hg6 1 0.669 0.916 0.119 1.0 S S7 1 0.925 0.138 0.343 1.0 S S8 1 0.336 0.355 0.106 1.0 S S9 1 0.497 0.293 0.500 1.0 S S10 1 0.723 0.136 0.881 1.0 S S11 1 0.503 0.707 0.500 1.0 S S12 1 0.277 0.864 0.119 1.0 S S13 1 0.075 0.862 0.657 1.0 S S14 1 0.664 0.645 0.894 1.0 [/CIF]

NH2OH

P1

triclinic

NH2OH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 1333-74-0 molecule, one 7727-37-9 molecule, two ammonia molecules, and four water molecules.

NH2OH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 1333-74-0 molecule, one 7727-37-9 molecule, two ammonia molecules, and four water molecules.

[CIF] data_H3NO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.124 _cell_length_b 5.571 _cell_length_c 8.324 _cell_angle_alpha 85.441 _cell_angle_beta 86.450 _cell_angle_gamma 84.112 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3NO _chemical_formula_sum 'H12 N4 O4' _cell_volume 235.274 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.654 0.325 0.099 1.0 H H1 1 0.433 0.761 0.733 1.0 H H2 1 0.367 0.376 0.053 1.0 H H3 1 0.126 0.581 0.423 1.0 H H4 1 0.802 0.927 0.776 1.0 H H5 1 0.826 0.615 0.478 1.0 H H6 1 0.408 0.267 0.600 1.0 H H7 1 0.601 0.223 0.454 1.0 H H8 1 0.252 0.992 0.454 1.0 H H9 1 0.747 0.909 0.862 1.0 H H10 1 0.122 0.858 0.046 1.0 H H11 1 0.992 0.699 0.184 1.0 N N12 1 0.359 0.855 0.521 1.0 N N13 1 0.955 0.427 0.753 1.0 N N14 1 0.026 0.311 0.859 1.0 N N15 1 0.326 0.899 0.666 1.0 O O16 1 0.508 0.245 0.067 1.0 O O17 1 0.956 0.666 0.396 1.0 O O18 1 0.488 0.351 0.504 1.0 O O19 1 0.068 0.696 0.072 1.0 [/CIF]

MgMn3Cd2O8

P1

triclinic

MgMn3Cd2O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MgO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra and a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(8) atom. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(3), and one Cd(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mn(2), one Mn(3), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cd(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cd(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), one Mn(3), one Cd(1), and one Cd(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Cd(1) atom to form distorted corner-sharing OMgMn2Cd trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(1), one Mn(3), and one Cd(2) atom. In the eighth O site, O(8) is bonded to one Mn(1), one Mn(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OMn2Cd2 tetrahedra.

MgMn3Cd2O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MgO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra and a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. The Mg(1)-O(1) bond length is 2.15 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(4) bond length is 2.27 Å. The Mg(1)-O(5) bond length is 2.12 Å. The Mg(1)-O(6) bond length is 2.09 Å. The Mg(1)-O(7) bond length is 2.11 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Mn(1)-O(3) bond length is 2.08 Å. The Mn(1)-O(4) bond length is 2.40 Å. The Mn(1)-O(5) bond length is 2.11 Å. The Mn(1)-O(6) bond length is 2.00 Å. The Mn(1)-O(7) bond length is 1.93 Å. The Mn(1)-O(8) bond length is 1.96 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom. The Mn(2)-O(1) bond length is 2.05 Å. The Mn(2)-O(2) bond length is 2.24 Å. The Mn(2)-O(3) bond length is 2.55 Å. The Mn(2)-O(4) bond length is 2.02 Å. The Mn(2)-O(6) bond length is 1.98 Å. The Mn(2)-O(8) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. The Mn(3)-O(1) bond length is 1.98 Å. The Mn(3)-O(2) bond length is 1.91 Å. The Mn(3)-O(3) bond length is 1.97 Å. The Mn(3)-O(4) bond length is 1.97 Å. The Mn(3)-O(5) bond length is 1.98 Å. The Mn(3)-O(7) bond length is 1.98 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(8) atom. The Cd(1)-O(2) bond length is 2.22 Å. The Cd(1)-O(3) bond length is 2.51 Å. The Cd(1)-O(5) bond length is 2.23 Å. The Cd(1)-O(6) bond length is 2.23 Å. The Cd(1)-O(8) bond length is 2.33 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The Cd(2)-O(1) bond length is 2.21 Å. The Cd(2)-O(2) bond length is 2.37 Å. The Cd(2)-O(4) bond length is 2.54 Å. The Cd(2)-O(5) bond length is 2.69 Å. The Cd(2)-O(7) bond length is 2.22 Å. The Cd(2)-O(8) bond length is 2.20 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(3), and one Cd(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mn(2), one Mn(3), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cd(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cd(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one Mn(1), one Mn(3), one Cd(1), and one Cd(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Cd(1) atom to form distorted corner-sharing OMgMn2Cd trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(1), one Mn(3), and one Cd(2) atom. In the eighth O site, O(8) is bonded to one Mn(1), one Mn(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OMn2Cd2 tetrahedra.

[CIF] data_MgMn3Cd2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.337 _cell_length_b 6.232 _cell_length_c 5.850 _cell_angle_alpha 108.865 _cell_angle_beta 116.332 _cell_angle_gamma 89.524 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn3Cd2O8 _chemical_formula_sum 'Mg1 Mn3 Cd2 O8' _cell_volume 162.923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.725 0.117 0.478 1.0 Mn Mn1 1 0.461 0.980 0.923 1.0 Mn Mn2 1 0.014 0.752 0.034 1.0 Mn Mn3 1 0.012 0.246 0.024 1.0 Cd Cd4 1 0.682 0.617 0.394 1.0 Cd Cd5 1 0.308 0.404 0.637 1.0 O O6 1 0.999 0.425 0.795 1.0 O O7 1 0.025 0.536 0.278 1.0 O O8 1 0.024 0.976 0.741 1.0 O O9 1 0.960 0.067 0.228 1.0 O O10 1 0.428 0.268 0.217 1.0 O O11 1 0.424 0.833 0.166 1.0 O O12 1 0.599 0.168 0.784 1.0 O O13 1 0.614 0.713 0.780 1.0 [/CIF]

USiSe

I4/mmm

tetragonal

USiSe crystallizes in the tetragonal I4/mmm space group. U(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent Se(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent U(1) and four equivalent Si(1) atoms. Se(1) is bonded to five equivalent U(1) atoms to form a mixture of distorted edge and corner-sharing SeU5 trigonal bipyramids.

USiSe crystallizes in the tetragonal I4/mmm space group. U(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent Se(1) atoms. All U(1)-Si(1) bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U(1)-Se(1) bond length. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent U(1) and four equivalent Si(1) atoms. All Si(1)-Si(1) bond lengths are 2.75 Å. Se(1) is bonded to five equivalent U(1) atoms to form a mixture of distorted edge and corner-sharing SeU5 trigonal bipyramids.

[CIF] data_USiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.739 _cell_length_b 8.739 _cell_length_c 8.739 _cell_angle_alpha 154.320 _cell_angle_beta 154.320 _cell_angle_gamma 36.635 _symmetry_Int_Tables_number 1 _chemical_formula_structural USiSe _chemical_formula_sum 'U2 Si2 Se2' _cell_volume 125.166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.868 0.868 0.000 1.0 U U1 1 0.132 0.132 0.000 1.0 Si Si2 1 0.000 0.500 0.500 1.0 Si Si3 1 0.500 0.000 0.500 1.0 Se Se4 1 0.684 0.684 0.000 1.0 Se Se5 1 0.316 0.316 0.000 1.0 [/CIF]

LiSiBiO4

R-3

trigonal

LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 trigonal pyramids that share corners with three equivalent Bi(1)O5 square pyramids, corners with four equivalent Si(1)O4 tetrahedra, and an edgeedge with one Bi(1)O5 square pyramid. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Bi(1)O5 square pyramids, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. Bi(1) is bonded to one O(2), one O(3), and three equivalent O(4) atoms to form BiO5 square pyramids that share corners with two equivalent Bi(1)O5 square pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Bi(1)O5 square pyramids, and an edgeedge with one Li(1)O4 trigonal pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Si(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Bi(1) atoms.

LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 trigonal pyramids that share corners with three equivalent Bi(1)O5 square pyramids, corners with four equivalent Si(1)O4 tetrahedra, and an edgeedge with one Bi(1)O5 square pyramid. The Li(1)-O(1) bond length is 2.11 Å. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.08 Å. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Bi(1)O5 square pyramids, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(3) bond length is 1.62 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) Si(1)-O(1) bond length. Bi(1) is bonded to one O(2), one O(3), and three equivalent O(4) atoms to form BiO5 square pyramids that share corners with two equivalent Bi(1)O5 square pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Bi(1)O5 square pyramids, and an edgeedge with one Li(1)O4 trigonal pyramid. The Bi(1)-O(2) bond length is 2.31 Å. The Bi(1)-O(3) bond length is 2.30 Å. There are a spread of Bi(1)-O(4) bond distances ranging from 2.12-2.46 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Si(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Bi(1) atoms.

[CIF] data_LiSiBiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.675 _cell_length_b 8.675 _cell_length_c 8.675 _cell_angle_alpha 103.175 _cell_angle_beta 103.175 _cell_angle_gamma 103.175 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSiBiO4 _chemical_formula_sum 'Li6 Si6 Bi6 O24' _cell_volume 591.389 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.440 0.036 0.189 1.0 Li Li1 1 0.811 0.560 0.964 1.0 Li Li2 1 0.964 0.811 0.560 1.0 Li Li3 1 0.036 0.189 0.440 1.0 Li Li4 1 0.189 0.440 0.036 1.0 Li Li5 1 0.560 0.964 0.811 1.0 Si Si6 1 0.913 0.145 0.746 1.0 Si Si7 1 0.855 0.254 0.087 1.0 Si Si8 1 0.254 0.087 0.855 1.0 Si Si9 1 0.746 0.913 0.145 1.0 Si Si10 1 0.145 0.746 0.913 1.0 Si Si11 1 0.087 0.855 0.254 1.0 Bi Bi12 1 0.811 0.456 0.556 1.0 Bi Bi13 1 0.444 0.189 0.544 1.0 Bi Bi14 1 0.544 0.444 0.189 1.0 Bi Bi15 1 0.456 0.556 0.811 1.0 Bi Bi16 1 0.556 0.811 0.456 1.0 Bi Bi17 1 0.189 0.544 0.444 1.0 O O18 1 0.955 0.262 0.942 1.0 O O19 1 0.738 0.058 0.045 1.0 O O20 1 0.930 0.257 0.621 1.0 O O21 1 0.743 0.379 0.070 1.0 O O22 1 0.010 0.693 0.732 1.0 O O23 1 0.558 0.280 0.335 1.0 O O24 1 0.379 0.070 0.743 1.0 O O25 1 0.665 0.442 0.720 1.0 O O26 1 0.268 0.990 0.307 1.0 O O27 1 0.307 0.268 0.990 1.0 O O28 1 0.720 0.665 0.442 1.0 O O29 1 0.058 0.045 0.738 1.0 O O30 1 0.942 0.955 0.262 1.0 O O31 1 0.280 0.335 0.558 1.0 O O32 1 0.693 0.732 0.010 1.0 O O33 1 0.732 0.010 0.693 1.0 O O34 1 0.335 0.558 0.280 1.0 O O35 1 0.621 0.930 0.257 1.0 O O36 1 0.442 0.720 0.665 1.0 O O37 1 0.990 0.307 0.268 1.0 O O38 1 0.257 0.621 0.930 1.0 O O39 1 0.070 0.743 0.379 1.0 O O40 1 0.262 0.942 0.955 1.0 O O41 1 0.045 0.738 0.058 1.0 [/CIF]

EuP3

C2/m

monoclinic

EuP3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 7-coordinate geometry to one P(1), one P(2), two equivalent P(4), and four equivalent P(3) atoms. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to one P(1), four equivalent P(3), and four equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Eu(1), one Eu(2), one P(2), and two equivalent P(3) atoms. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one Eu(1), one P(1), and two equivalent P(4) atoms. In the third P site, P(3) is bonded in a 6-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), one P(1), and one P(3) atom. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), one P(2), and one P(4) atom.

EuP3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 7-coordinate geometry to one P(1), one P(2), two equivalent P(4), and four equivalent P(3) atoms. The Eu(1)-P(1) bond length is 3.32 Å. The Eu(1)-P(2) bond length is 3.16 Å. Both Eu(1)-P(4) bond lengths are 2.99 Å. There are two shorter (3.09 Å) and two longer (3.17 Å) Eu(1)-P(3) bond lengths. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to one P(1), four equivalent P(3), and four equivalent P(4) atoms. The Eu(2)-P(1) bond length is 3.06 Å. There are two shorter (2.98 Å) and two longer (3.44 Å) Eu(2)-P(3) bond lengths. There are two shorter (3.10 Å) and two longer (3.21 Å) Eu(2)-P(4) bond lengths. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Eu(1), one Eu(2), one P(2), and two equivalent P(3) atoms. The P(1)-P(2) bond length is 2.24 Å. Both P(1)-P(3) bond lengths are 2.18 Å. In the second P site, P(2) is bonded in a distorted tetrahedral geometry to one Eu(1), one P(1), and two equivalent P(4) atoms. Both P(2)-P(4) bond lengths are 2.20 Å. In the third P site, P(3) is bonded in a 6-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), one P(1), and one P(3) atom. The P(3)-P(3) bond length is 2.19 Å. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Eu(2), one P(2), and one P(4) atom. The P(4)-P(4) bond length is 2.23 Å.

[CIF] data_EuP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.734 _cell_length_b 6.735 _cell_length_c 8.367 _cell_angle_alpha 78.308 _cell_angle_beta 78.309 _cell_angle_gamma 66.280 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuP3 _chemical_formula_sum 'Eu4 P12' _cell_volume 337.078 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.707 0.707 0.226 1.0 Eu Eu1 1 0.293 0.293 0.774 1.0 Eu Eu2 1 0.044 0.044 0.260 1.0 Eu Eu3 1 0.956 0.956 0.740 1.0 P P4 1 0.324 0.324 0.159 1.0 P P5 1 0.676 0.676 0.841 1.0 P P6 1 0.420 0.420 0.364 1.0 P P7 1 0.580 0.580 0.636 1.0 P P8 1 0.160 0.641 0.021 1.0 P P9 1 0.641 0.160 0.021 1.0 P P10 1 0.840 0.359 0.979 1.0 P P11 1 0.359 0.840 0.979 1.0 P P12 1 0.095 0.606 0.488 1.0 P P13 1 0.606 0.095 0.488 1.0 P P14 1 0.905 0.394 0.512 1.0 P P15 1 0.394 0.905 0.512 1.0 [/CIF]

PmCd3

Fm-3m

cubic

PmCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Pm(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cd(2) and eight equivalent Cd(1) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Pm(1) and four equivalent Cd(2) atoms to form a mixture of distorted corner, edge, and face-sharing CdPm4Cd4 tetrahedra. In the second Cd site, Cd(2) is bonded in a 14-coordinate geometry to six equivalent Pm(1) and eight equivalent Cd(1) atoms.

PmCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Pm(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cd(2) and eight equivalent Cd(1) atoms. All Pm(1)-Cd(2) bond lengths are 3.61 Å. All Pm(1)-Cd(1) bond lengths are 3.13 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Pm(1) and four equivalent Cd(2) atoms to form a mixture of distorted corner, edge, and face-sharing CdPm4Cd4 tetrahedra. All Cd(1)-Cd(2) bond lengths are 3.13 Å. In the second Cd site, Cd(2) is bonded in a 14-coordinate geometry to six equivalent Pm(1) and eight equivalent Cd(1) atoms.

[CIF] data_PmCd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.106 _cell_length_b 5.106 _cell_length_c 5.106 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmCd3 _chemical_formula_sum 'Pm1 Cd3' _cell_volume 94.120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.750 0.750 0.750 1.0 Cd Cd1 1 0.000 0.000 0.000 1.0 Cd Cd2 1 0.500 0.500 0.500 1.0 Cd Cd3 1 0.250 0.250 0.250 1.0 [/CIF]

(CH3)2(C2N2H6SeS)2Cl2

P-1

triclinic

(CH3)2(C2N2H6SeS)2Cl2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 02329_fluka molecules, two hydrochloric acid atoms, and one C2N2H6SeS cluster. In the C2N2H6SeS cluster, there are two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal non-coplanar geometry to one H(3), one H(6), one H(7), and one S(1) atom. In the second C site, C(3) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), one H(8), and one S(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one Se(1) and one S(1) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Se(1) and one S(1) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(3) atom. Se(1) is bonded in a distorted water-like geometry to one N(1) and one N(2) atom. S(1) is bonded in a distorted tetrahedral geometry to one C(2), one C(3), one N(1), and one N(2) atom.

(CH3)2(C2N2H6SeS)2Cl2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 02329_fluka molecules, two hydrochloric acid atoms, and one C2N2H6SeS cluster. In the C2N2H6SeS cluster, there are two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal non-coplanar geometry to one H(3), one H(6), one H(7), and one S(1) atom. The C(2)-H(3) bond length is 1.10 Å. The C(2)-H(6) bond length is 1.10 Å. The C(2)-H(7) bond length is 1.10 Å. The C(2)-S(1) bond length is 1.79 Å. In the second C site, C(3) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), one H(8), and one S(1) atom. The C(3)-H(1) bond length is 1.10 Å. The C(3)-H(2) bond length is 1.10 Å. The C(3)-H(8) bond length is 1.10 Å. The C(3)-S(1) bond length is 1.79 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one Se(1) and one S(1) atom. The N(1)-Se(1) bond length is 1.90 Å. The N(1)-S(1) bond length is 1.57 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Se(1) and one S(1) atom. The N(2)-Se(1) bond length is 1.84 Å. The N(2)-S(1) bond length is 1.59 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(3) atom. Se(1) is bonded in a distorted water-like geometry to one N(1) and one N(2) atom. S(1) is bonded in a distorted tetrahedral geometry to one C(2), one C(3), one N(1), and one N(2) atom.

[CIF] data_H9C3SeSN2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.694 _cell_length_b 8.304 _cell_length_c 9.208 _cell_angle_alpha 70.573 _cell_angle_beta 81.794 _cell_angle_gamma 77.677 _symmetry_Int_Tables_number 1 _chemical_formula_structural H9C3SeSN2Cl _chemical_formula_sum 'H18 C6 Se2 S2 N4 Cl2' _cell_volume 399.922 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.548 0.046 0.837 1.0 H H1 1 0.286 0.857 0.067 1.0 H H2 1 0.630 0.647 0.001 1.0 H H3 1 0.181 0.092 0.515 1.0 H H4 1 0.198 0.197 0.306 1.0 H H5 1 0.802 0.803 0.694 1.0 H H6 1 0.714 0.143 0.933 1.0 H H7 1 0.158 0.505 0.867 1.0 H H8 1 0.142 0.276 0.933 1.0 H H9 1 0.452 0.954 0.163 1.0 H H10 1 0.819 0.908 0.485 1.0 H H11 1 0.814 0.135 0.740 1.0 H H12 1 0.842 0.495 0.133 1.0 H H13 1 0.370 0.353 0.999 1.0 H H14 1 0.186 0.865 0.260 1.0 H H15 1 0.858 0.724 0.067 1.0 H H16 1 0.984 0.689 0.566 1.0 H H17 1 0.016 0.311 0.434 1.0 C C18 1 0.175 0.215 0.420 1.0 C C19 1 0.260 0.372 0.904 1.0 C C20 1 0.825 0.785 0.580 1.0 C C21 1 0.657 0.146 0.822 1.0 C C22 1 0.740 0.628 0.096 1.0 C C23 1 0.343 0.854 0.178 1.0 Se Se24 1 0.447 0.310 0.440 1.0 Se Se25 1 0.553 0.690 0.560 1.0 S S26 1 0.533 0.650 0.256 1.0 S S27 1 0.467 0.350 0.744 1.0 N N28 1 0.706 0.645 0.377 1.0 N N29 1 0.294 0.355 0.623 1.0 N N30 1 0.656 0.477 0.700 1.0 N N31 1 0.344 0.523 0.300 1.0 Cl Cl32 1 0.720 0.156 0.205 1.0 Cl Cl33 1 0.280 0.844 0.795 1.0 [/CIF]

(K)2HgAsI6

Fm-3m

cubic

(K)2HgAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a HgAsI6 framework. In the HgAsI6 framework, Hg(1) is bonded to six equivalent I(1) atoms to form HgI6 octahedra that share corners with six equivalent As(1)I6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent I(1) atoms to form AsI6 octahedra that share corners with six equivalent Hg(1)I6 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one Hg(1) and one As(1) atom.

(K)2HgAsI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a HgAsI6 framework. In the HgAsI6 framework, Hg(1) is bonded to six equivalent I(1) atoms to form HgI6 octahedra that share corners with six equivalent As(1)I6 octahedra. The corner-sharing octahedra are not tilted. All Hg(1)-I(1) bond lengths are 3.09 Å. As(1) is bonded to six equivalent I(1) atoms to form AsI6 octahedra that share corners with six equivalent Hg(1)I6 octahedra. The corner-sharing octahedra are not tilted. All As(1)-I(1) bond lengths are 2.89 Å. I(1) is bonded in a linear geometry to one Hg(1) and one As(1) atom.

[CIF] data_K2HgAsI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.461 _cell_length_b 8.461 _cell_length_c 8.461 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2HgAsI6 _chemical_formula_sum 'K2 Hg1 As1 I6' _cell_volume 428.367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.750 0.750 0.750 1.0 K K1 1 0.250 0.250 0.250 1.0 Hg Hg2 1 0.500 0.500 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 I I4 1 0.758 0.242 0.242 1.0 I I5 1 0.242 0.242 0.758 1.0 I I6 1 0.242 0.758 0.758 1.0 I I7 1 0.242 0.758 0.242 1.0 I I8 1 0.758 0.242 0.758 1.0 I I9 1 0.758 0.758 0.242 1.0 [/CIF]

Fe10O11F9

P1

triclinic

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(8), one F(3), one F(5), and one F(8) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(10)O3F3 octahedra, corners with four equivalent Fe(6)O5F octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(9), one F(1), one F(5), and one F(7) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(8)O4F2 octahedra, corners with four equivalent Fe(6)O5F octahedra, an edgeedge with one Fe(3)O2F4 octahedra, and an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the third Fe site, Fe(3) is bonded to one O(10), one O(5), one F(1), one F(2), one F(6), and one F(7) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(7)O4F2 octahedra, corners with four equivalent Fe(8)O4F2 octahedra, an edgeedge with one Fe(2)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(6), one F(2), one F(6), and one F(9) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(7)O4F2 octahedra, corners with four equivalent Fe(9)O4F2 octahedra, an edgeedge with one Fe(3)O2F4 octahedra, and an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(7), one F(3), one F(4), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(10)O3F3 octahedra, corners with four equivalent Fe(9)O4F2 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(8), one O(9), and one F(5) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, an edgeedge with one Fe(10)O3F3 octahedra, and an edgeedge with one Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(11), one O(5), one O(6), one F(2), and one F(6) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(8)O4F2 octahedra, and an edgeedge with one Fe(9)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(4), one O(5), one O(9), one F(1), and one F(7) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, an edgeedge with one Fe(7)O4F2 octahedra, and an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(2), one O(6), one O(7), one F(4), and one F(9) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(10)O3F3 octahedra, and an edgeedge with one Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the tenth Fe site, Fe(10) is bonded to one O(3), one O(7), one O(8), one F(3), one F(4), and one F(8) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(9)O4F2 octahedra, and an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(9) atom.

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(8), one F(3), one F(5), and one F(8) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(10)O3F3 octahedra, corners with four equivalent Fe(6)O5F octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(3) bond length is 1.95 Å. The Fe(1)-O(8) bond length is 1.94 Å. The Fe(1)-F(3) bond length is 2.08 Å. The Fe(1)-F(5) bond length is 2.07 Å. The Fe(1)-F(8) bond length is 2.16 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(9), one F(1), one F(5), and one F(7) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(8)O4F2 octahedra, corners with four equivalent Fe(6)O5F octahedra, an edgeedge with one Fe(3)O2F4 octahedra, and an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. The Fe(2)-O(1) bond length is 1.90 Å. The Fe(2)-O(4) bond length is 1.97 Å. The Fe(2)-O(9) bond length is 1.98 Å. The Fe(2)-F(1) bond length is 2.07 Å. The Fe(2)-F(5) bond length is 2.03 Å. The Fe(2)-F(7) bond length is 2.11 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(5), one F(1), one F(2), one F(6), and one F(7) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(7)O4F2 octahedra, corners with four equivalent Fe(8)O4F2 octahedra, an edgeedge with one Fe(2)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(3)-O(10) bond length is 1.96 Å. The Fe(3)-O(5) bond length is 1.95 Å. The Fe(3)-F(1) bond length is 2.02 Å. The Fe(3)-F(2) bond length is 2.03 Å. The Fe(3)-F(6) bond length is 2.02 Å. The Fe(3)-F(7) bond length is 2.02 Å. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(6), one F(2), one F(6), and one F(9) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(7)O4F2 octahedra, corners with four equivalent Fe(9)O4F2 octahedra, an edgeedge with one Fe(3)O2F4 octahedra, and an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. The Fe(4)-O(11) bond length is 1.94 Å. The Fe(4)-O(2) bond length is 1.94 Å. The Fe(4)-O(6) bond length is 1.96 Å. The Fe(4)-F(2) bond length is 2.08 Å. The Fe(4)-F(6) bond length is 2.15 Å. The Fe(4)-F(9) bond length is 2.06 Å. In the fifth Fe site, Fe(5) is bonded to one O(2), one O(7), one F(3), one F(4), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(10)O3F3 octahedra, corners with four equivalent Fe(9)O4F2 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. The Fe(5)-O(2) bond length is 1.92 Å. The Fe(5)-O(7) bond length is 1.90 Å. The Fe(5)-F(3) bond length is 2.04 Å. The Fe(5)-F(4) bond length is 2.05 Å. The Fe(5)-F(8) bond length is 2.10 Å. The Fe(5)-F(9) bond length is 2.04 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(3), one O(4), one O(8), one O(9), and one F(5) atom to form FeO5F octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, an edgeedge with one Fe(10)O3F3 octahedra, and an edgeedge with one Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. The Fe(6)-O(1) bond length is 1.98 Å. The Fe(6)-O(3) bond length is 2.01 Å. The Fe(6)-O(4) bond length is 2.05 Å. The Fe(6)-O(8) bond length is 2.01 Å. The Fe(6)-O(9) bond length is 2.04 Å. The Fe(6)-F(5) bond length is 2.37 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(11), one O(5), one O(6), one F(2), and one F(6) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(8)O4F2 octahedra, and an edgeedge with one Fe(9)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The Fe(7)-O(10) bond length is 2.01 Å. The Fe(7)-O(11) bond length is 1.96 Å. The Fe(7)-O(5) bond length is 2.01 Å. The Fe(7)-O(6) bond length is 1.96 Å. The Fe(7)-F(2) bond length is 2.20 Å. The Fe(7)-F(6) bond length is 2.15 Å. In the eighth Fe site, Fe(8) is bonded to one O(10), one O(4), one O(5), one O(9), one F(1), and one F(7) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O2F4 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, an edgeedge with one Fe(7)O4F2 octahedra, and an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Fe(8)-O(10) bond length is 1.96 Å. The Fe(8)-O(4) bond length is 1.91 Å. The Fe(8)-O(5) bond length is 1.96 Å. The Fe(8)-O(9) bond length is 1.91 Å. The Fe(8)-F(1) bond length is 2.19 Å. The Fe(8)-F(7) bond length is 2.17 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(2), one O(6), one O(7), one F(4), and one F(9) atom to form distorted FeO4F2 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(10)O3F3 octahedra, and an edgeedge with one Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. The Fe(9)-O(11) bond length is 1.98 Å. The Fe(9)-O(2) bond length is 1.96 Å. The Fe(9)-O(6) bond length is 1.96 Å. The Fe(9)-O(7) bond length is 1.99 Å. The Fe(9)-F(4) bond length is 2.21 Å. The Fe(9)-F(9) bond length is 2.40 Å. In the tenth Fe site, Fe(10) is bonded to one O(3), one O(7), one O(8), one F(3), one F(4), and one F(8) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(9)O4F2 octahedra, and an edgeedge with one Fe(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(10)-O(3) bond length is 1.92 Å. The Fe(10)-O(7) bond length is 1.96 Å. The Fe(10)-O(8) bond length is 1.94 Å. The Fe(10)-F(3) bond length is 2.24 Å. The Fe(10)-F(4) bond length is 2.13 Å. The Fe(10)-F(8) bond length is 2.13 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Fe(4), one Fe(5), and one Fe(9) atom.

[CIF] data_Fe10O11F9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.774 _cell_length_b 4.778 _cell_length_c 15.301 _cell_angle_alpha 89.914 _cell_angle_beta 89.893 _cell_angle_gamma 84.990 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe10O11F9 _chemical_formula_sum 'Fe10 O11 F9' _cell_volume 347.702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.993 0.984 0.995 1.0 Fe Fe1 1 0.991 0.989 0.804 1.0 Fe Fe2 1 0.002 0.999 0.601 1.0 Fe Fe3 1 0.995 0.984 0.395 1.0 Fe Fe4 1 0.961 0.016 0.204 1.0 Fe Fe5 1 0.531 0.529 0.899 1.0 Fe Fe6 1 0.496 0.493 0.501 1.0 Fe Fe7 1 0.497 0.495 0.701 1.0 Fe Fe8 1 0.543 0.523 0.307 1.0 Fe Fe9 1 0.497 0.480 0.093 1.0 O O10 1 0.814 0.809 0.898 1.0 O O11 1 0.809 0.813 0.299 1.0 O O12 1 0.704 0.300 0.998 1.0 O O13 1 0.697 0.305 0.795 1.0 O O14 1 0.695 0.298 0.603 1.0 O O15 1 0.706 0.301 0.405 1.0 O O16 1 0.680 0.322 0.199 1.0 O O17 1 0.306 0.697 0.000 1.0 O O18 1 0.307 0.695 0.795 1.0 O O19 1 0.301 0.692 0.603 1.0 O O20 1 0.308 0.696 0.403 1.0 F F21 1 0.808 0.806 0.699 1.0 F F22 1 0.811 0.803 0.503 1.0 F F23 1 0.802 0.810 0.102 1.0 F F24 1 0.292 0.712 0.198 1.0 F F25 1 0.196 0.191 0.898 1.0 F F26 1 0.193 0.186 0.502 1.0 F F27 1 0.189 0.188 0.700 1.0 F F28 1 0.185 0.190 0.102 1.0 F F29 1 0.190 0.195 0.298 1.0 [/CIF]

Cs2TlCl5

Pnma

orthorhombic

Cs2TlCl5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. Tl(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Tl(1) atoms to form distorted ClCs4Tl2 octahedra that share corners with four equivalent Cl(3)Cs4Tl square pyramids, corners with four equivalent Cl(4)Cs4Tl trigonal bipyramids, faces with two equivalent Cl(1)Cs4Tl2 octahedra, faces with two equivalent Cl(3)Cs4Tl square pyramids, and faces with two equivalent Cl(4)Cs4Tl trigonal bipyramids. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Tl(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Tl(1) atom to form distorted ClCs4Tl square pyramids that share corners with four equivalent Cl(1)Cs4Tl2 octahedra, corners with four equivalent Cl(3)Cs4Tl square pyramids, a cornercorner with one Cl(4)Cs4Tl trigonal bipyramid, edges with four equivalent Cl(4)Cs4Tl trigonal bipyramids, and faces with two equivalent Cl(1)Cs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the fourth Cl site, Cl(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Tl(1) atom to form distorted ClCs4Tl trigonal bipyramids that share corners with four equivalent Cl(1)Cs4Tl2 octahedra, a cornercorner with one Cl(3)Cs4Tl square pyramid, corners with four equivalent Cl(4)Cs4Tl trigonal bipyramids, edges with four equivalent Cl(3)Cs4Tl square pyramids, and faces with two equivalent Cl(1)Cs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 53-59°.

Cs2TlCl5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. Both Cs(1)-Cl(1) bond lengths are 3.60 Å. There is one shorter (3.57 Å) and one longer (3.58 Å) Cs(1)-Cl(3) bond length. Both Cs(1)-Cl(4) bond lengths are 3.77 Å. There are two shorter (3.65 Å) and two longer (3.66 Å) Cs(1)-Cl(2) bond lengths. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. Both Cs(2)-Cl(1) bond lengths are 3.78 Å. Both Cs(2)-Cl(3) bond lengths are 3.77 Å. There is one shorter (3.60 Å) and one longer (3.78 Å) Cs(2)-Cl(4) bond length. There are two shorter (3.56 Å) and two longer (3.75 Å) Cs(2)-Cl(2) bond lengths. Tl(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedra are not tilted. The Tl(1)-Cl(3) bond length is 2.55 Å. The Tl(1)-Cl(4) bond length is 2.51 Å. Both Tl(1)-Cl(1) bond lengths are 2.79 Å. Both Tl(1)-Cl(2) bond lengths are 2.56 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Tl(1) atoms to form distorted ClCs4Tl2 octahedra that share corners with four equivalent Cl(3)Cs4Tl square pyramids, corners with four equivalent Cl(4)Cs4Tl trigonal bipyramids, faces with two equivalent Cl(1)Cs4Tl2 octahedra, faces with two equivalent Cl(3)Cs4Tl square pyramids, and faces with two equivalent Cl(4)Cs4Tl trigonal bipyramids. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Tl(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Tl(1) atom to form distorted ClCs4Tl square pyramids that share corners with four equivalent Cl(1)Cs4Tl2 octahedra, corners with four equivalent Cl(3)Cs4Tl square pyramids, a cornercorner with one Cl(4)Cs4Tl trigonal bipyramid, edges with four equivalent Cl(4)Cs4Tl trigonal bipyramids, and faces with two equivalent Cl(1)Cs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 37-63°. In the fourth Cl site, Cl(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Tl(1) atom to form distorted ClCs4Tl trigonal bipyramids that share corners with four equivalent Cl(1)Cs4Tl2 octahedra, a cornercorner with one Cl(3)Cs4Tl square pyramid, corners with four equivalent Cl(4)Cs4Tl trigonal bipyramids, edges with four equivalent Cl(3)Cs4Tl square pyramids, and faces with two equivalent Cl(1)Cs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 53-59°.

[CIF] data_Cs2TlCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.530 _cell_length_b 9.418 _cell_length_c 15.071 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2TlCl5 _chemical_formula_sum 'Cs8 Tl4 Cl20' _cell_volume 1068.836 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.468 0.297 1.0 Cs Cs1 1 0.750 0.532 0.703 1.0 Cs Cs2 1 0.250 0.968 0.203 1.0 Cs Cs3 1 0.750 0.032 0.797 1.0 Cs Cs4 1 0.750 0.324 0.078 1.0 Cs Cs5 1 0.250 0.676 0.922 1.0 Cs Cs6 1 0.750 0.824 0.422 1.0 Cs Cs7 1 0.250 0.176 0.578 1.0 Tl Tl8 1 0.750 0.312 0.430 1.0 Tl Tl9 1 0.250 0.688 0.570 1.0 Tl Tl10 1 0.750 0.812 0.070 1.0 Tl Tl11 1 0.250 0.188 0.930 1.0 Cl Cl12 1 0.500 0.500 0.500 1.0 Cl Cl13 1 0.000 0.500 0.500 1.0 Cl Cl14 1 0.000 0.000 0.000 1.0 Cl Cl15 1 0.500 0.000 0.000 1.0 Cl Cl16 1 0.007 0.157 0.376 1.0 Cl Cl17 1 0.507 0.843 0.624 1.0 Cl Cl18 1 0.493 0.657 0.124 1.0 Cl Cl19 1 0.993 0.343 0.876 1.0 Cl Cl20 1 0.993 0.843 0.624 1.0 Cl Cl21 1 0.493 0.157 0.376 1.0 Cl Cl22 1 0.507 0.343 0.876 1.0 Cl Cl23 1 0.007 0.657 0.124 1.0 Cl Cl24 1 0.750 0.203 0.585 1.0 Cl Cl25 1 0.250 0.797 0.415 1.0 Cl Cl26 1 0.750 0.703 0.915 1.0 Cl Cl27 1 0.250 0.297 0.085 1.0 Cl Cl28 1 0.750 0.475 0.298 1.0 Cl Cl29 1 0.250 0.525 0.702 1.0 Cl Cl30 1 0.750 0.975 0.202 1.0 Cl Cl31 1 0.250 0.025 0.798 1.0 [/CIF]

Si

Fmmm

orthorhombic

Si crystallizes in the orthorhombic Fmmm space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three equivalent Si(1) and four equivalent Si(2) atoms to form a mixture of distorted corner and edge-sharing SiSi7 trigonal bipyramids. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms.

Si crystallizes in the orthorhombic Fmmm space group. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three equivalent Si(1) and four equivalent Si(2) atoms to form a mixture of distorted corner and edge-sharing SiSi7 trigonal bipyramids. There is one shorter (2.42 Å) and two longer (2.43 Å) Si(1)-Si(1) bond lengths. There are two shorter (2.51 Å) and two longer (2.87 Å) Si(1)-Si(2) bond lengths. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are two shorter (2.48 Å) and two longer (2.72 Å) Si(2)-Si(2) bond lengths.

[CIF] data_Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.598 _cell_length_b 3.598 _cell_length_c 5.237 _cell_angle_alpha 108.145 _cell_angle_beta 108.145 _cell_angle_gamma 95.354 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si _chemical_formula_sum Si4 _cell_volume 59.833 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.727 0.273 0.000 1.0 Si Si1 1 0.273 0.727 0.000 1.0 Si Si2 1 0.780 0.780 0.560 1.0 Si Si3 1 0.220 0.220 0.440 1.0 [/CIF]

NaSc(BH4)4

Cmcm

orthorhombic

NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent H(3) and four equivalent H(5) atoms to form distorted NaH6 octahedra that share corners with two equivalent B(1)H4 tetrahedra, corners with four equivalent B(2)H4 tetrahedra, and edges with two equivalent Na(1)H6 octahedra. Sc(1) is bonded to two equivalent H(1), two equivalent H(6), four equivalent H(2), and four equivalent H(4) atoms to form ScH12 cuboctahedra that share faces with two equivalent B(1)H4 tetrahedra and faces with two equivalent B(2)H4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(3), and two equivalent H(2) atoms to form BH4 tetrahedra that share a cornercorner with one Na(1)H6 octahedra and a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. In the second B site, B(2) is bonded to one H(5), one H(6), and two equivalent H(4) atoms to form BH4 tetrahedra that share corners with two equivalent Na(1)H6 octahedra and a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are six inequivalent H sites. In the first H site, H(3) is bonded in a distorted water-like geometry to one Na(1) and one B(1) atom. In the second H site, H(4) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the third H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the fourth H site, H(6) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the fifth H site, H(1) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom. In the sixth H site, H(2) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom.

NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent H(3) and four equivalent H(5) atoms to form distorted NaH6 octahedra that share corners with two equivalent B(1)H4 tetrahedra, corners with four equivalent B(2)H4 tetrahedra, and edges with two equivalent Na(1)H6 octahedra. Both Na(1)-H(3) bond lengths are 2.38 Å. All Na(1)-H(5) bond lengths are 2.53 Å. Sc(1) is bonded to two equivalent H(1), two equivalent H(6), four equivalent H(2), and four equivalent H(4) atoms to form ScH12 cuboctahedra that share faces with two equivalent B(1)H4 tetrahedra and faces with two equivalent B(2)H4 tetrahedra. Both Sc(1)-H(1) bond lengths are 2.17 Å. Both Sc(1)-H(6) bond lengths are 2.17 Å. All Sc(1)-H(2) bond lengths are 2.16 Å. All Sc(1)-H(4) bond lengths are 2.21 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(3), and two equivalent H(2) atoms to form BH4 tetrahedra that share a cornercorner with one Na(1)H6 octahedra and a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. The B(1)-H(1) bond length is 1.24 Å. The B(1)-H(3) bond length is 1.20 Å. Both B(1)-H(2) bond lengths are 1.24 Å. In the second B site, B(2) is bonded to one H(5), one H(6), and two equivalent H(4) atoms to form BH4 tetrahedra that share corners with two equivalent Na(1)H6 octahedra and a faceface with one Sc(1)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. The B(2)-H(5) bond length is 1.21 Å. The B(2)-H(6) bond length is 1.24 Å. Both B(2)-H(4) bond lengths are 1.23 Å. There are six inequivalent H sites. In the first H site, H(3) is bonded in a distorted water-like geometry to one Na(1) and one B(1) atom. In the second H site, H(4) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the third H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one B(2) atom. In the fourth H site, H(6) is bonded in a distorted single-bond geometry to one Sc(1) and one B(2) atom. In the fifth H site, H(1) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom. In the sixth H site, H(2) is bonded in a distorted single-bond geometry to one Sc(1) and one B(1) atom.

[CIF] data_NaSc(BH4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.197 _cell_length_b 7.197 _cell_length_c 8.735 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 110.282 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSc(BH4)4 _chemical_formula_sum 'Na2 Sc2 B8 H32' _cell_volume 424.386 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.000 0.000 1.0 Na Na1 1 0.000 0.000 0.500 1.0 Sc Sc2 1 0.359 0.641 0.250 1.0 Sc Sc3 1 0.641 0.359 0.750 1.0 B B4 1 0.248 0.752 0.466 1.0 B B5 1 0.752 0.248 0.966 1.0 B B6 1 0.752 0.248 0.534 1.0 B B7 1 0.248 0.752 0.034 1.0 B B8 1 0.704 0.757 0.250 1.0 B B9 1 0.296 0.243 0.750 1.0 B B10 1 0.757 0.704 0.750 1.0 B B11 1 0.243 0.296 0.250 1.0 H H12 1 0.350 0.650 0.498 1.0 H H13 1 0.650 0.350 0.998 1.0 H H14 1 0.650 0.350 0.502 1.0 H H15 1 0.350 0.650 0.002 1.0 H H16 1 0.353 0.889 0.385 1.0 H H17 1 0.647 0.111 0.885 1.0 H H18 1 0.889 0.353 0.615 1.0 H H19 1 0.111 0.647 0.115 1.0 H H20 1 0.647 0.111 0.615 1.0 H H21 1 0.353 0.889 0.115 1.0 H H22 1 0.111 0.647 0.385 1.0 H H23 1 0.889 0.353 0.885 1.0 H H24 1 0.193 0.807 0.582 1.0 H H25 1 0.807 0.193 0.082 1.0 H H26 1 0.807 0.193 0.418 1.0 H H27 1 0.193 0.807 0.918 1.0 H H28 1 0.638 0.653 0.364 1.0 H H29 1 0.362 0.347 0.864 1.0 H H30 1 0.653 0.638 0.636 1.0 H H31 1 0.347 0.362 0.136 1.0 H H32 1 0.362 0.347 0.636 1.0 H H33 1 0.638 0.653 0.136 1.0 H H34 1 0.347 0.362 0.364 1.0 H H35 1 0.653 0.638 0.864 1.0 H H36 1 0.883 0.819 0.250 1.0 H H37 1 0.117 0.181 0.750 1.0 H H38 1 0.819 0.883 0.750 1.0 H H39 1 0.181 0.117 0.250 1.0 H H40 1 0.635 0.892 0.250 1.0 H H41 1 0.365 0.108 0.750 1.0 H H42 1 0.892 0.635 0.750 1.0 H H43 1 0.108 0.365 0.250 1.0 [/CIF]

Mo3Ir

Pm-3n

cubic

Mo3Ir crystallizes in the cubic Pm-3n space group. Mo(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1) and four equivalent Ir(1) atoms. Ir(1) is bonded to twelve equivalent Mo(1) atoms to form a mixture of face and edge-sharing IrMo12 cuboctahedra.

Mo3Ir crystallizes in the cubic Pm-3n space group. Mo(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1) and four equivalent Ir(1) atoms. Both Mo(1)-Mo(1) bond lengths are 2.50 Å. All Mo(1)-Ir(1) bond lengths are 2.80 Å. Ir(1) is bonded to twelve equivalent Mo(1) atoms to form a mixture of face and edge-sharing IrMo12 cuboctahedra.

[CIF] data_Mo3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.003 _cell_length_b 5.003 _cell_length_c 5.003 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Ir _chemical_formula_sum 'Mo6 Ir2' _cell_volume 125.209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.500 0.250 0.000 1.0 Mo Mo1 1 0.500 0.750 0.000 1.0 Mo Mo2 1 0.250 0.000 0.500 1.0 Mo Mo3 1 0.750 0.000 0.500 1.0 Mo Mo4 1 0.000 0.500 0.250 1.0 Mo Mo5 1 0.000 0.500 0.750 1.0 Ir Ir6 1 0.500 0.500 0.500 1.0 Ir Ir7 1 0.000 0.000 0.000 1.0 [/CIF]

Li2Ti2Mn5O12

P2_1

monoclinic

Li2Ti2Mn5O12 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-19°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-19°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share a cornercorner with one O(8)Li2TiMn2 square pyramid, a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with two equivalent O(2)LiTiMn3 square pyramids, an edgeedge with one O(12)Li2TiMn2 square pyramid, an edgeedge with one O(10)LiTiMn3 square pyramid, and edges with two equivalent O(8)Li2TiMn2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLiTiMn3 square pyramids that share a cornercorner with one O(12)Li2TiMn2 square pyramid, a cornercorner with one O(10)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, corners with two equivalent O(11)LiTiMn3 square pyramids, an edgeedge with one O(8)Li2TiMn2 square pyramid, an edgeedge with one O(11)LiTiMn3 square pyramid, and edges with two equivalent O(10)LiTiMn3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Mn(2), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share a cornercorner with one O(1)Li2TiMn2 square pyramid, a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(10)LiTiMn3 square pyramids, an edgeedge with one O(2)LiTiMn3 square pyramid, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(12)Li2TiMn2 square pyramids. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLiTiMn3 square pyramids that share a cornercorner with one O(12)Li2TiMn2 square pyramid, a cornercorner with one O(2)LiTiMn3 square pyramid, corners with two equivalent O(8)Li2TiMn2 square pyramids, an edgeedge with one O(1)Li2TiMn2 square pyramid, edges with two equivalent O(11)LiTiMn3 square pyramids, and edges with two equivalent O(2)LiTiMn3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form OLiTiMn3 square pyramids that share a cornercorner with one O(1)Li2TiMn2 square pyramid, a cornercorner with one O(8)Li2TiMn2 square pyramid, corners with two equivalent O(2)LiTiMn3 square pyramids, an edgeedge with one O(12)Li2TiMn2 square pyramid, an edgeedge with one O(2)LiTiMn3 square pyramid, and edges with two equivalent O(10)LiTiMn3 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share a cornercorner with one O(10)LiTiMn3 square pyramid, a cornercorner with one O(2)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, an edgeedge with one O(1)Li2TiMn2 square pyramid, an edgeedge with one O(11)LiTiMn3 square pyramid, and edges with two equivalent O(8)Li2TiMn2 square pyramids.

Li2Ti2Mn5O12 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(8) atom to form distorted LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(10) bond length is 2.28 Å. The Li(1)-O(11) bond length is 2.44 Å. The Li(1)-O(12) bond length is 2.24 Å. The Li(1)-O(2) bond length is 2.28 Å. The Li(1)-O(8) bond length is 2.02 Å. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. The Li(2)-O(1) bond length is 2.21 Å. The Li(2)-O(12) bond length is 2.04 Å. The Li(2)-O(3) bond length is 2.31 Å. The Li(2)-O(6) bond length is 2.10 Å. The Li(2)-O(7) bond length is 2.03 Å. The Li(2)-O(8) bond length is 2.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-19°. The Ti(1)-O(1) bond length is 2.00 Å. The Ti(1)-O(12) bond length is 1.99 Å. The Ti(1)-O(3) bond length is 1.92 Å. The Ti(1)-O(6) bond length is 1.99 Å. The Ti(1)-O(7) bond length is 1.95 Å. The Ti(1)-O(8) bond length is 2.11 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form TiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. The Ti(2)-O(10) bond length is 2.09 Å. The Ti(2)-O(11) bond length is 2.00 Å. The Ti(2)-O(2) bond length is 1.95 Å. The Ti(2)-O(4) bond length is 1.91 Å. The Ti(2)-O(5) bond length is 1.98 Å. The Ti(2)-O(9) bond length is 2.03 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. The Mn(1)-O(10) bond length is 1.95 Å. The Mn(1)-O(11) bond length is 2.23 Å. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(4) bond length is 2.22 Å. The Mn(1)-O(5) bond length is 1.97 Å. The Mn(1)-O(9) bond length is 2.02 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(12) bond length is 2.01 Å. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-O(6) bond length is 1.93 Å. The Mn(2)-O(7) bond length is 1.98 Å. The Mn(2)-O(8) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-19°. The Mn(3)-O(1) bond length is 2.22 Å. The Mn(3)-O(10) bond length is 2.26 Å. The Mn(3)-O(2) bond length is 2.35 Å. The Mn(3)-O(7) bond length is 2.12 Å. The Mn(3)-O(8) bond length is 2.11 Å. The Mn(3)-O(9) bond length is 2.36 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. The Mn(4)-O(10) bond length is 2.23 Å. The Mn(4)-O(11) bond length is 1.93 Å. The Mn(4)-O(2) bond length is 2.24 Å. The Mn(4)-O(4) bond length is 1.98 Å. The Mn(4)-O(5) bond length is 2.03 Å. The Mn(4)-O(9) bond length is 1.94 Å. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, and an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. The Mn(5)-O(11) bond length is 2.20 Å. The Mn(5)-O(12) bond length is 2.24 Å. The Mn(5)-O(3) bond length is 2.11 Å. The Mn(5)-O(4) bond length is 2.29 Å. The Mn(5)-O(5) bond length is 2.40 Å. The Mn(5)-O(6) bond length is 2.09 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share a cornercorner with one O(8)Li2TiMn2 square pyramid, a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(12)Li2TiMn2 square pyramids, corners with two equivalent O(2)LiTiMn3 square pyramids, an edgeedge with one O(12)Li2TiMn2 square pyramid, an edgeedge with one O(10)LiTiMn3 square pyramid, and edges with two equivalent O(8)Li2TiMn2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLiTiMn3 square pyramids that share a cornercorner with one O(12)Li2TiMn2 square pyramid, a cornercorner with one O(10)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, corners with two equivalent O(11)LiTiMn3 square pyramids, an edgeedge with one O(8)Li2TiMn2 square pyramid, an edgeedge with one O(11)LiTiMn3 square pyramid, and edges with two equivalent O(10)LiTiMn3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Mn(2), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), and one Mn(3) atom to form OLi2TiMn2 square pyramids that share a cornercorner with one O(1)Li2TiMn2 square pyramid, a cornercorner with one O(11)LiTiMn3 square pyramid, corners with two equivalent O(10)LiTiMn3 square pyramids, an edgeedge with one O(2)LiTiMn3 square pyramid, edges with two equivalent O(1)Li2TiMn2 square pyramids, and edges with two equivalent O(12)Li2TiMn2 square pyramids. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(3), and one Mn(4) atom to form OLiTiMn3 square pyramids that share a cornercorner with one O(12)Li2TiMn2 square pyramid, a cornercorner with one O(2)LiTiMn3 square pyramid, corners with two equivalent O(8)Li2TiMn2 square pyramids, an edgeedge with one O(1)Li2TiMn2 square pyramid, edges with two equivalent O(11)LiTiMn3 square pyramids, and edges with two equivalent O(2)LiTiMn3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one Mn(1), one Mn(4), and one Mn(5) atom to form OLiTiMn3 square pyramids that share a cornercorner with one O(1)Li2TiMn2 square pyramid, a cornercorner with one O(8)Li2TiMn2 square pyramid, corners with two equivalent O(2)LiTiMn3 square pyramids, an edgeedge with one O(12)Li2TiMn2 square pyramid, an edgeedge with one O(2)LiTiMn3 square pyramid, and edges with two equivalent O(10)LiTiMn3 square pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), and one Mn(5) atom to form OLi2TiMn2 square pyramids that share a cornercorner with one O(10)LiTiMn3 square pyramid, a cornercorner with one O(2)LiTiMn3 square pyramid, corners with two equivalent O(1)Li2TiMn2 square pyramids, an edgeedge with one O(1)Li2TiMn2 square pyramid, an edgeedge with one O(11)LiTiMn3 square pyramid, and edges with two equivalent O(8)Li2TiMn2 square pyramids.

[CIF] data_Li2Ti2Mn5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.113 _cell_length_b 5.091 _cell_length_c 10.362 _cell_angle_alpha 78.264 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ti2Mn5O12 _chemical_formula_sum 'Li4 Ti4 Mn10 O24' _cell_volume 470.742 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.916 0.496 0.266 1.0 Li Li1 1 0.576 0.745 0.496 1.0 Li Li2 1 0.416 0.504 0.734 1.0 Li Li3 1 0.076 0.255 0.504 1.0 Ti Ti4 1 0.750 0.238 0.508 1.0 Ti Ti5 1 0.749 0.758 0.993 1.0 Ti Ti6 1 0.249 0.242 0.007 1.0 Ti Ti7 1 0.250 0.762 0.492 1.0 Mn Mn8 1 0.917 0.248 0.010 1.0 Mn Mn9 1 0.925 0.755 0.496 1.0 Mn Mn10 1 0.724 0.995 0.264 1.0 Mn Mn11 1 0.581 0.245 0.997 1.0 Mn Mn12 1 0.755 0.506 0.739 1.0 Mn Mn13 1 0.425 0.245 0.504 1.0 Mn Mn14 1 0.417 0.752 0.990 1.0 Mn Mn15 1 0.224 0.005 0.736 1.0 Mn Mn16 1 0.255 0.494 0.261 1.0 Mn Mn17 1 0.081 0.755 0.003 1.0 O O18 1 0.897 0.119 0.389 1.0 O O19 1 0.889 0.879 0.111 1.0 O O20 1 0.775 0.878 0.605 1.0 O O21 1 0.737 0.117 0.893 1.0 O O22 1 0.914 0.616 0.904 1.0 O O23 1 0.903 0.401 0.604 1.0 O O24 1 0.590 0.136 0.403 1.0 O O25 1 0.775 0.625 0.390 1.0 O O26 1 0.580 0.878 0.095 1.0 O O27 1 0.764 0.376 0.113 1.0 O O28 1 0.603 0.599 0.888 1.0 O O29 1 0.589 0.368 0.608 1.0 O O30 1 0.389 0.121 0.889 1.0 O O31 1 0.397 0.881 0.611 1.0 O O32 1 0.275 0.122 0.395 1.0 O O33 1 0.403 0.599 0.396 1.0 O O34 1 0.237 0.883 0.107 1.0 O O35 1 0.414 0.384 0.096 1.0 O O36 1 0.080 0.122 0.905 1.0 O O37 1 0.275 0.375 0.610 1.0 O O38 1 0.090 0.864 0.597 1.0 O O39 1 0.264 0.624 0.887 1.0 O O40 1 0.089 0.632 0.392 1.0 O O41 1 0.103 0.401 0.112 1.0 [/CIF]

BaLa2(CoO3)3

Cm

monoclinic

BaLa2(CoO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(11), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form BaO12 cuboctahedra that share a cornercorner with one La(1)O12 cuboctahedra, a cornercorner with one La(3)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, corners with two equivalent La(4)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(3)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(5)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, and faces with two equivalent Co(4)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(10), one O(12), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share a cornercorner with one La(2)O12 cuboctahedra, a cornercorner with one La(4)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with two equivalent La(3)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent La(4)O12 cuboctahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(5)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(3)O6 octahedra. There are four inequivalent La sites. In the first La site, La(1) is bonded to one O(3), one O(9), two equivalent O(1), two equivalent O(11), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(1)O12 cuboctahedra, a cornercorner with one La(3)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with two equivalent La(4)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(3)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(5)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Co(6)O6 octahedra. In the second La site, La(2) is bonded to one O(10), one O(4), two equivalent O(12), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(2)O12 cuboctahedra, a cornercorner with one La(4)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, corners with two equivalent La(3)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent La(4)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(4)O6 octahedra, and faces with two equivalent Co(5)O6 octahedra. In the third La site, La(3) is bonded to one O(11), one O(3), two equivalent O(2), two equivalent O(5), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(1)O12 cuboctahedra, a cornercorner with one La(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, corners with two equivalent La(3)O12 cuboctahedra, corners with four equivalent La(4)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(5)O6 octahedra. In the fourth La site, La(4) is bonded to one O(12), one O(4), two equivalent O(1), two equivalent O(10), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(2)O12 cuboctahedra, a cornercorner with one La(2)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with two equivalent La(4)O12 cuboctahedra, corners with four equivalent La(3)O12 cuboctahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(5)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, and faces with two equivalent Co(6)O6 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(9), two equivalent O(2), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Co site, Co(2) is bonded to one O(10), one O(3), two equivalent O(1), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent La(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Co site, Co(3) is bonded to one O(11), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Co site, Co(4) is bonded to one O(12), one O(3), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth Co site, Co(5) is bonded to one O(12), one O(9), two equivalent O(5), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with two equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), two equivalent O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with two equivalent La(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one La(1), one La(4), one Co(2), and one Co(3) atom to form distorted OBa2La2Co2 octahedra that share a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(5)BaLa3Co2 octahedra, a cornercorner with one O(8)BaLa3Co2 octahedra, corners with two equivalent O(12)BaLa3Co2 octahedra, corners with two equivalent O(9)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(5)BaLa3Co2 octahedra, a faceface with one O(8)BaLa3Co2 octahedra, and faces with two equivalent O(1)Ba2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one La(2), one La(3), one Co(1), and one Co(4) atom to form distorted OBa2La2Co2 octahedra that share a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(6)BaLa3Co2 octahedra, a cornercorner with one O(7)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(10)BaLa3Co2 octahedra, corners with two equivalent O(11)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(6)BaLa3Co2 octahedra, a faceface with one O(7)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(2)Ba2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), one La(1), one La(3), one Co(2), and one Co(4) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(2), one La(2), one La(4), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Ba(2), one La(1), one La(2), one La(3), one Co(3), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(1)Ba2La2Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(8)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(10)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(1)Ba2La2Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(8)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(5)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the sixth O site, O(6) is bonded to one Ba(1), one La(1), one La(2), one La(4), one Co(4), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(2)Ba2La2Co2 octahedra, a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(7)BaLa3Co2 octahedra, corners with two equivalent O(9)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(2)Ba2La2Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(7)BaLa3Co2 octahedra, and faces with two equivalent O(6)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the seventh O site, O(7) is bonded to one Ba(2), one La(1), one La(3), one La(4), one Co(1), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(2)Ba2La2Co2 octahedra, a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(6)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(12)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, a faceface with one O(2)Ba2La2Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(6)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(7)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eighth O site, O(8) is bonded to one Ba(1), one La(2), one La(3), one La(4), one Co(2), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(1)Ba2La2Co2 octahedra, a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(5)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(11)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, a faceface with one O(1)Ba2La2Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(5)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the ninth O site, O(9) is bonded to one Ba(1), one La(1), two equivalent La(3), one Co(1), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, corners with two equivalent O(2)Ba2La2Co2 octahedra, corners with two equivalent O(5)BaLa3Co2 octahedra, corners with two equivalent O(7)BaLa3Co2 octahedra, corners with two equivalent O(8)BaLa3Co2 octahedra, corners with two equivalent O(9)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, edges with two equivalent O(11)BaLa3Co2 octahedra, faces with two equivalent O(2)Ba2La2Co2 octahedra, faces with two equivalent O(5)BaLa3Co2 octahedra, faces with two equivalent O(7)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the tenth O site, O(10) is bonded to one Ba(2), one La(2), two equivalent La(4), one Co(2), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, corners with two equivalent O(1)Ba2La2Co2 octahedra, corners with two equivalent O(10)BaLa3Co2 octahedra, corners with two equivalent O(6)BaLa3Co2 octahedra, corners with two equivalent O(7)BaLa3Co2 octahedra, corners with two equivalent O(8)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, edges with two equivalent O(12)BaLa3Co2 octahedra, faces with two equivalent O(1)Ba2La2Co2 octahedra, faces with two equivalent O(6)BaLa3Co2 octahedra, faces with two equivalent O(7)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eleventh O site, O(11) is bonded to one Ba(1), one La(3), two equivalent La(1), one Co(3), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(1)Ba2La2Co2 octahedra, corners with two equivalent O(11)BaLa3Co2 octahedra, corners with two equivalent O(5)BaLa3Co2 octahedra, corners with two equivalent O(6)BaLa3Co2 octahedra, corners with two equivalent O(7)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, edges with two equivalent O(9)BaLa3Co2 octahedra, faces with two equivalent O(1)Ba2La2Co2 octahedra, faces with two equivalent O(5)BaLa3Co2 octahedra, faces with two equivalent O(6)BaLa3Co2 octahedra, and faces with two equivalent O(7)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the twelfth O site, O(12) is bonded to one Ba(2), one La(4), two equivalent La(2), one Co(4), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(2)Ba2La2Co2 octahedra, corners with two equivalent O(12)BaLa3Co2 octahedra, corners with two equivalent O(5)BaLa3Co2 octahedra, corners with two equivalent O(6)BaLa3Co2 octahedra, corners with two equivalent O(8)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, edges with two equivalent O(10)BaLa3Co2 octahedra, faces with two equivalent O(2)Ba2La2Co2 octahedra, faces with two equivalent O(5)BaLa3Co2 octahedra, faces with two equivalent O(6)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.

BaLa2(CoO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(11), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form BaO12 cuboctahedra that share a cornercorner with one La(1)O12 cuboctahedra, a cornercorner with one La(3)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, corners with two equivalent La(4)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(3)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(5)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, and faces with two equivalent Co(4)O6 octahedra. The Ba(1)-O(11) bond length is 2.87 Å. The Ba(1)-O(9) bond length is 2.89 Å. Both Ba(1)-O(1) bond lengths are 2.78 Å. Both Ba(1)-O(2) bond lengths are 2.78 Å. Both Ba(1)-O(3) bond lengths are 2.78 Å. Both Ba(1)-O(6) bond lengths are 2.86 Å. Both Ba(1)-O(8) bond lengths are 2.86 Å. In the second Ba site, Ba(2) is bonded to one O(10), one O(12), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share a cornercorner with one La(2)O12 cuboctahedra, a cornercorner with one La(4)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with two equivalent La(3)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent La(4)O12 cuboctahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(5)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(3)O6 octahedra. The Ba(2)-O(10) bond length is 2.88 Å. The Ba(2)-O(12) bond length is 2.89 Å. Both Ba(2)-O(1) bond lengths are 2.78 Å. Both Ba(2)-O(2) bond lengths are 2.78 Å. Both Ba(2)-O(4) bond lengths are 2.78 Å. Both Ba(2)-O(5) bond lengths are 2.86 Å. Both Ba(2)-O(7) bond lengths are 2.87 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded to one O(3), one O(9), two equivalent O(1), two equivalent O(11), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(1)O12 cuboctahedra, a cornercorner with one La(3)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with two equivalent La(4)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(3)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(5)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Co(6)O6 octahedra. The La(1)-O(3) bond length is 2.77 Å. The La(1)-O(9) bond length is 2.62 Å. Both La(1)-O(1) bond lengths are 2.79 Å. Both La(1)-O(11) bond lengths are 2.78 Å. Both La(1)-O(5) bond lengths are 2.77 Å. Both La(1)-O(6) bond lengths are 2.78 Å. Both La(1)-O(7) bond lengths are 2.63 Å. In the second La site, La(2) is bonded to one O(10), one O(4), two equivalent O(12), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(2)O12 cuboctahedra, a cornercorner with one La(4)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, corners with two equivalent La(3)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent La(4)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(4)O6 octahedra, and faces with two equivalent Co(5)O6 octahedra. The La(2)-O(10) bond length is 2.63 Å. The La(2)-O(4) bond length is 2.86 Å. Both La(2)-O(12) bond lengths are 2.78 Å. Both La(2)-O(2) bond lengths are 2.77 Å. Both La(2)-O(5) bond lengths are 2.79 Å. Both La(2)-O(6) bond lengths are 2.78 Å. Both La(2)-O(8) bond lengths are 2.62 Å. In the third La site, La(3) is bonded to one O(11), one O(3), two equivalent O(2), two equivalent O(5), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(1)O12 cuboctahedra, a cornercorner with one La(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent La(2)O12 cuboctahedra, corners with two equivalent La(3)O12 cuboctahedra, corners with four equivalent La(4)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, a faceface with one Co(2)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(6)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(5)O6 octahedra. The La(3)-O(11) bond length is 2.61 Å. The La(3)-O(3) bond length is 2.88 Å. Both La(3)-O(2) bond lengths are 2.82 Å. Both La(3)-O(5) bond lengths are 2.60 Å. Both La(3)-O(7) bond lengths are 2.77 Å. Both La(3)-O(8) bond lengths are 2.77 Å. Both La(3)-O(9) bond lengths are 2.78 Å. In the fourth La site, La(4) is bonded to one O(12), one O(4), two equivalent O(1), two equivalent O(10), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LaO12 cuboctahedra that share a cornercorner with one Ba(2)O12 cuboctahedra, a cornercorner with one La(2)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with two equivalent La(4)O12 cuboctahedra, corners with four equivalent La(3)O12 cuboctahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(3)O6 octahedra, a faceface with one Co(4)O6 octahedra, a faceface with one Co(5)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, and faces with two equivalent Co(6)O6 octahedra. The La(4)-O(12) bond length is 2.64 Å. The La(4)-O(4) bond length is 2.74 Å. Both La(4)-O(1) bond lengths are 2.79 Å. Both La(4)-O(10) bond lengths are 2.78 Å. Both La(4)-O(6) bond lengths are 2.61 Å. Both La(4)-O(7) bond lengths are 2.74 Å. Both La(4)-O(8) bond lengths are 2.84 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(9), two equivalent O(2), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Co(1)-O(4) bond length is 1.92 Å. The Co(1)-O(9) bond length is 1.92 Å. Both Co(1)-O(2) bond lengths are 1.95 Å. Both Co(1)-O(7) bond lengths are 2.01 Å. In the second Co site, Co(2) is bonded to one O(10), one O(3), two equivalent O(1), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent La(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Co(2)-O(10) bond length is 1.94 Å. The Co(2)-O(3) bond length is 1.98 Å. Both Co(2)-O(1) bond lengths are 1.96 Å. Both Co(2)-O(8) bond lengths are 1.98 Å. In the third Co site, Co(3) is bonded to one O(11), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. The Co(3)-O(11) bond length is 1.93 Å. The Co(3)-O(4) bond length is 1.96 Å. Both Co(3)-O(1) bond lengths are 1.96 Å. Both Co(3)-O(5) bond lengths are 1.95 Å. In the fourth Co site, Co(4) is bonded to one O(12), one O(3), two equivalent O(2), and two equivalent O(6) atoms to form CoO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Co(4)-O(12) bond length is 1.92 Å. The Co(4)-O(3) bond length is 1.90 Å. Both Co(4)-O(2) bond lengths are 1.96 Å. Both Co(4)-O(6) bond lengths are 2.02 Å. In the fifth Co site, Co(5) is bonded to one O(12), one O(9), two equivalent O(5), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(1)O12 cuboctahedra, a faceface with one La(4)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with two equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. The Co(5)-O(12) bond length is 2.00 Å. The Co(5)-O(9) bond length is 2.01 Å. Both Co(5)-O(5) bond lengths are 1.99 Å. Both Co(5)-O(8) bond lengths are 1.96 Å. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), two equivalent O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one La(2)O12 cuboctahedra, a faceface with one La(3)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with two equivalent La(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-7°. The Co(6)-O(10) bond length is 1.98 Å. The Co(6)-O(11) bond length is 1.97 Å. Both Co(6)-O(6) bond lengths are 1.92 Å. Both Co(6)-O(7) bond lengths are 1.94 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one La(1), one La(4), one Co(2), and one Co(3) atom to form distorted OBa2La2Co2 octahedra that share a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(5)BaLa3Co2 octahedra, a cornercorner with one O(8)BaLa3Co2 octahedra, corners with two equivalent O(12)BaLa3Co2 octahedra, corners with two equivalent O(9)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(5)BaLa3Co2 octahedra, a faceface with one O(8)BaLa3Co2 octahedra, and faces with two equivalent O(1)Ba2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one La(2), one La(3), one Co(1), and one Co(4) atom to form distorted OBa2La2Co2 octahedra that share a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(6)BaLa3Co2 octahedra, a cornercorner with one O(7)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(10)BaLa3Co2 octahedra, corners with two equivalent O(11)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(6)BaLa3Co2 octahedra, a faceface with one O(7)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(2)Ba2La2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), one La(1), one La(3), one Co(2), and one Co(4) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(2), one La(2), one La(4), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Ba(2), one La(1), one La(2), one La(3), one Co(3), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(1)Ba2La2Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(8)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(10)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(1)Ba2La2Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(8)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(5)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the sixth O site, O(6) is bonded to one Ba(1), one La(1), one La(2), one La(4), one Co(4), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(2)Ba2La2Co2 octahedra, a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(7)BaLa3Co2 octahedra, corners with two equivalent O(9)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(7)BaLa3Co2 octahedra, an edgeedge with one O(8)BaLa3Co2 octahedra, a faceface with one O(2)Ba2La2Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(7)BaLa3Co2 octahedra, and faces with two equivalent O(6)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the seventh O site, O(7) is bonded to one Ba(2), one La(1), one La(3), one La(4), one Co(1), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(2)Ba2La2Co2 octahedra, a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(6)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(12)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, a faceface with one O(2)Ba2La2Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(11)BaLa3Co2 octahedra, a faceface with one O(6)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(7)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eighth O site, O(8) is bonded to one Ba(1), one La(2), one La(3), one La(4), one Co(2), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(1)Ba2La2Co2 octahedra, a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, a cornercorner with one O(5)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(11)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, an edgeedge with one O(1)Ba2La2Co2 octahedra, an edgeedge with one O(2)Ba2La2Co2 octahedra, an edgeedge with one O(5)BaLa3Co2 octahedra, an edgeedge with one O(6)BaLa3Co2 octahedra, a faceface with one O(1)Ba2La2Co2 octahedra, a faceface with one O(10)BaLa3Co2 octahedra, a faceface with one O(12)BaLa3Co2 octahedra, a faceface with one O(5)BaLa3Co2 octahedra, a faceface with one O(9)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the ninth O site, O(9) is bonded to one Ba(1), one La(1), two equivalent La(3), one Co(1), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, corners with two equivalent O(2)Ba2La2Co2 octahedra, corners with two equivalent O(5)BaLa3Co2 octahedra, corners with two equivalent O(7)BaLa3Co2 octahedra, corners with two equivalent O(8)BaLa3Co2 octahedra, corners with two equivalent O(9)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(6)BaLa3Co2 octahedra, edges with two equivalent O(11)BaLa3Co2 octahedra, faces with two equivalent O(2)Ba2La2Co2 octahedra, faces with two equivalent O(5)BaLa3Co2 octahedra, faces with two equivalent O(7)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the tenth O site, O(10) is bonded to one Ba(2), one La(2), two equivalent La(4), one Co(2), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(11)BaLa3Co2 octahedra, a cornercorner with one O(12)BaLa3Co2 octahedra, corners with two equivalent O(1)Ba2La2Co2 octahedra, corners with two equivalent O(10)BaLa3Co2 octahedra, corners with two equivalent O(6)BaLa3Co2 octahedra, corners with two equivalent O(7)BaLa3Co2 octahedra, corners with two equivalent O(8)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(5)BaLa3Co2 octahedra, edges with two equivalent O(12)BaLa3Co2 octahedra, faces with two equivalent O(1)Ba2La2Co2 octahedra, faces with two equivalent O(6)BaLa3Co2 octahedra, faces with two equivalent O(7)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eleventh O site, O(11) is bonded to one Ba(1), one La(3), two equivalent La(1), one Co(3), and one Co(6) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(1)Ba2La2Co2 octahedra, corners with two equivalent O(11)BaLa3Co2 octahedra, corners with two equivalent O(5)BaLa3Co2 octahedra, corners with two equivalent O(6)BaLa3Co2 octahedra, corners with two equivalent O(7)BaLa3Co2 octahedra, corners with four equivalent O(2)Ba2La2Co2 octahedra, corners with four equivalent O(8)BaLa3Co2 octahedra, edges with two equivalent O(9)BaLa3Co2 octahedra, faces with two equivalent O(1)Ba2La2Co2 octahedra, faces with two equivalent O(5)BaLa3Co2 octahedra, faces with two equivalent O(6)BaLa3Co2 octahedra, and faces with two equivalent O(7)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the twelfth O site, O(12) is bonded to one Ba(2), one La(4), two equivalent La(2), one Co(4), and one Co(5) atom to form distorted OBaLa3Co2 octahedra that share a cornercorner with one O(10)BaLa3Co2 octahedra, a cornercorner with one O(9)BaLa3Co2 octahedra, corners with two equivalent O(2)Ba2La2Co2 octahedra, corners with two equivalent O(12)BaLa3Co2 octahedra, corners with two equivalent O(5)BaLa3Co2 octahedra, corners with two equivalent O(6)BaLa3Co2 octahedra, corners with two equivalent O(8)BaLa3Co2 octahedra, corners with four equivalent O(1)Ba2La2Co2 octahedra, corners with four equivalent O(7)BaLa3Co2 octahedra, edges with two equivalent O(10)BaLa3Co2 octahedra, faces with two equivalent O(2)Ba2La2Co2 octahedra, faces with two equivalent O(5)BaLa3Co2 octahedra, faces with two equivalent O(6)BaLa3Co2 octahedra, and faces with two equivalent O(8)BaLa3Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.

[CIF] data_BaLa2(CoO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.556 _cell_length_b 5.561 _cell_length_c 6.746 _cell_angle_alpha 90.459 _cell_angle_beta 90.434 _cell_angle_gamma 60.047 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2(CoO3)3 _chemical_formula_sum 'Ba1 La2 Co3 O9' _cell_volume 180.574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.000 0.000 0.000 1.0 Co Co1 1 0.333 0.333 0.836 1.0 Co Co2 1 0.666 0.666 0.165 1.0 Co Co3 1 0.999 0.999 0.500 1.0 La La4 1 0.332 0.332 0.339 1.0 La La5 1 0.666 0.666 0.659 1.0 O O6 1 1.000 0.500 0.001 1.0 O O7 1 0.500 0.501 0.001 1.0 O O8 1 0.500 0.000 0.001 1.0 O O9 1 0.344 0.827 0.347 1.0 O O10 1 0.657 0.175 0.652 1.0 O O11 1 0.176 0.176 0.656 1.0 O O12 1 0.824 0.824 0.344 1.0 O O13 1 0.176 0.656 0.652 1.0 O O14 1 0.827 0.344 0.347 1.0 [/CIF]