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SrCu2Si2

I4/mmm

tetragonal

SrCu2Si2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent Si(1) atoms. Cu(1) is bonded to four equivalent Sr(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing CuSr4Si4 cuboctahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), four equivalent Cu(1), and one Si(1) atom.

SrCu2Si2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent Si(1) atoms. All Sr(1)-Cu(1) bond lengths are 3.24 Å. All Sr(1)-Si(1) bond lengths are 3.20 Å. Cu(1) is bonded to four equivalent Sr(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing CuSr4Si4 cuboctahedra. All Cu(1)-Si(1) bond lengths are 2.43 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), four equivalent Cu(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.46 Å.

[CIF] data_Sr(CuSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.171 _cell_length_b 4.171 _cell_length_c 5.764 _cell_angle_alpha 111.208 _cell_angle_beta 111.208 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(CuSi)2 _chemical_formula_sum 'Sr1 Cu2 Si2' _cell_volume 86.149 _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 0.000 0.000 0.000 1.0 Cu Cu1 1 0.750 0.250 0.500 1.0 Cu Cu2 1 0.250 0.750 0.500 1.0 Si Si3 1 0.624 0.624 0.248 1.0 Si Si4 1 0.376 0.376 0.752 1.0 [/CIF]

K3NiO2

P4_2/mnm

tetragonal

K3NiO2 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1) atoms to form a mixture of corner and edge-sharing KO4 tetrahedra. In the second K site, K(2) is bonded in a linear geometry to two equivalent O(1) atoms. Ni(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to one K(2), four equivalent K(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OK5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-67°.

K3NiO2 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1) atoms to form a mixture of corner and edge-sharing KO4 tetrahedra. All K(1)-O(1) bond lengths are 2.81 Å. In the second K site, K(2) is bonded in a linear geometry to two equivalent O(1) atoms. Both K(2)-O(1) bond lengths are 2.53 Å. Ni(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Ni(1)-O(1) bond lengths are 1.80 Å. O(1) is bonded to one K(2), four equivalent K(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OK5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-67°.

[CIF] data_K3NiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.113 _cell_length_b 6.113 _cell_length_c 7.041 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3NiO2 _chemical_formula_sum 'K6 Ni2 O4' _cell_volume 263.156 _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 0.000 0.500 0.250 1.0 K K1 1 0.500 0.000 0.750 1.0 K K2 1 0.000 0.500 0.750 1.0 K K3 1 0.500 0.000 0.250 1.0 K K4 1 0.000 0.000 0.500 1.0 K K5 1 0.500 0.500 0.000 1.0 Ni Ni6 1 0.500 0.500 0.500 1.0 Ni Ni7 1 0.000 0.000 0.000 1.0 O O8 1 0.708 0.708 0.500 1.0 O O9 1 0.292 0.292 0.500 1.0 O O10 1 0.792 0.208 0.000 1.0 O O11 1 0.208 0.792 0.000 1.0 [/CIF]

GdFe4(CuO4)3

Im-3

cubic

GdFe4(CuO4)3 crystallizes in the cubic Im-3 space group. Gd(1) is bonded to twelve equivalent O(1) atoms to form GdO12 cuboctahedra that share faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Fe(1), and one Cu(1) atom.

GdFe4(CuO4)3 crystallizes in the cubic Im-3 space group. Gd(1) is bonded to twelve equivalent O(1) atoms to form GdO12 cuboctahedra that share faces with eight equivalent Fe(1)O6 octahedra. All Gd(1)-O(1) bond lengths are 2.61 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Gd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe(1)-O(1) bond lengths are 2.02 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.87 Å. O(1) is bonded in a 4-coordinate geometry to one Gd(1), two equivalent Fe(1), and one Cu(1) atom.

[CIF] data_GdFe4(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.451 _cell_length_b 6.451 _cell_length_c 6.451 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdFe4(CuO4)3 _chemical_formula_sum 'Gd1 Fe4 Cu3 O12' _cell_volume 206.614 _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 Fe Fe1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.500 0.000 0.000 1.0 Fe Fe3 1 0.000 0.500 0.000 1.0 Fe Fe4 1 0.500 0.500 0.500 1.0 Cu Cu5 1 0.500 0.000 0.500 1.0 Cu Cu6 1 0.000 0.500 0.500 1.0 Cu Cu7 1 0.500 0.500 0.000 1.0 O O8 1 0.164 0.855 0.691 1.0 O O9 1 0.836 0.145 0.309 1.0 O O10 1 0.836 0.526 0.691 1.0 O O11 1 0.164 0.474 0.309 1.0 O O12 1 0.855 0.691 0.164 1.0 O O13 1 0.145 0.309 0.836 1.0 O O14 1 0.526 0.691 0.836 1.0 O O15 1 0.474 0.309 0.164 1.0 O O16 1 0.691 0.164 0.855 1.0 O O17 1 0.309 0.836 0.145 1.0 O O18 1 0.691 0.836 0.526 1.0 O O19 1 0.309 0.164 0.474 1.0 [/CIF]

Sr3BiAs

Pm-3m

cubic

Sr3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sr(1) is bonded in a linear geometry to four equivalent Bi(1) and two equivalent As(1) atoms. Bi(1) is bonded to twelve equivalent Sr(1) atoms to form BiSr12 cuboctahedra that share corners with twelve equivalent Bi(1)Sr12 cuboctahedra, faces with six equivalent Bi(1)Sr12 cuboctahedra, and faces with eight equivalent As(1)Sr6 octahedra. As(1) is bonded to six equivalent Sr(1) atoms to form AsSr6 octahedra that share corners with six equivalent As(1)Sr6 octahedra and faces with eight equivalent Bi(1)Sr12 cuboctahedra. The corner-sharing octahedra are not tilted.

Sr3BiAs is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sr(1) is bonded in a linear geometry to four equivalent Bi(1) and two equivalent As(1) atoms. All Sr(1)-Bi(1) bond lengths are 4.16 Å. Both Sr(1)-As(1) bond lengths are 2.94 Å. Bi(1) is bonded to twelve equivalent Sr(1) atoms to form BiSr12 cuboctahedra that share corners with twelve equivalent Bi(1)Sr12 cuboctahedra, faces with six equivalent Bi(1)Sr12 cuboctahedra, and faces with eight equivalent As(1)Sr6 octahedra. As(1) is bonded to six equivalent Sr(1) atoms to form AsSr6 octahedra that share corners with six equivalent As(1)Sr6 octahedra and faces with eight equivalent Bi(1)Sr12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Sr3BiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.880 _cell_length_b 5.880 _cell_length_c 5.880 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3BiAs _chemical_formula_sum 'Sr3 Bi1 As1' _cell_volume 203.297 _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 0.000 0.500 0.500 1.0 Sr Sr1 1 0.500 0.000 0.500 1.0 Sr Sr2 1 0.500 0.500 0.000 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 As As4 1 0.500 0.500 0.500 1.0 [/CIF]

LiCo2Si

Fm-3m

cubic

LiCo2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Co(1) and six equivalent Si(1) atoms. Co(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(1) and four equivalent Si(1) atoms. Si(1) is bonded in a 14-coordinate geometry to six equivalent Li(1) and eight equivalent Co(1) atoms.

LiCo2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Co(1) and six equivalent Si(1) atoms. All Li(1)-Co(1) bond lengths are 2.34 Å. All Li(1)-Si(1) bond lengths are 2.70 Å. Co(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(1) and four equivalent Si(1) atoms. All Co(1)-Si(1) bond lengths are 2.34 Å. Si(1) is bonded in a 14-coordinate geometry to six equivalent Li(1) and eight equivalent Co(1) atoms.

[CIF] data_LiCo2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.825 _cell_length_b 3.825 _cell_length_c 3.825 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCo2Si _chemical_formula_sum 'Li1 Co2 Si1' _cell_volume 39.580 _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 0.250 0.250 0.250 1.0 Co Co1 1 0.000 0.000 0.000 1.0 Co Co2 1 0.500 0.500 0.500 1.0 Si Si3 1 0.750 0.750 0.750 1.0 [/CIF]

Li4Ti2V3Cu3O16

P1

triclinic

Li4Ti2V3Cu3O16 is Hausmannite-derived structured and 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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Cu(1)O6 octahedra, a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Cu(3)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Cu(1)O6 octahedra, and an edgeedge with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-66°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Cu(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Cu(1)O6 octahedra, and an edgeedge with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one Cu(3) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Cu(1), and one Cu(2) atom to form a mixture of edge and corner-sharing OLiTiCu2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one V(2), one Cu(1), and one Cu(2) atom to form OLiVCu2 tetrahedra that share a cornercorner with one O(11)LiTiVCu tetrahedra, a cornercorner with one O(12)LiTiVCu tetrahedra, corners with three equivalent O(4)LiVCu2 tetrahedra, and an edgeedge with one O(2)LiTiCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one V(2), one Cu(1), and one Cu(2) atom to form OLiVCu2 tetrahedra that share corners with two equivalent O(2)LiTiCu2 tetrahedra and corners with three equivalent O(3)LiVCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(3), and one Cu(3) atom to form corner-sharing OLiV2Cu tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), one V(2), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), one V(2), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Cu(1), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one V(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one V(1), and one Cu(3) atom to form distorted OLiTiVCu tetrahedra that share a cornercorner with one O(12)LiTiVCu tetrahedra, a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and an edgeedge with one O(12)LiTiVCu tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one V(3), and one Cu(3) atom to form distorted OLiTiVCu tetrahedra that share a cornercorner with one O(11)LiTiVCu tetrahedra, a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and an edgeedge with one O(11)LiTiVCu tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(3), and one Cu(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Ti(2), one V(2), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(1), and one V(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Ti(2), one V(2), and one Cu(2) atom.

Li4Ti2V3Cu3O16 is Hausmannite-derived structured and 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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Cu(1)O6 octahedra, a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(12) bond length is 2.01 Å. The Li(1)-O(15) bond length is 2.09 Å. The Li(1)-O(3) bond length is 2.02 Å. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Cu(3)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Cu(1)O6 octahedra, and an edgeedge with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-66°. The Li(2)-O(14) bond length is 1.98 Å. The Li(2)-O(16) bond length is 1.97 Å. The Li(2)-O(5) bond length is 1.87 Å. The Li(2)-O(9) bond length is 1.96 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Li(3)-O(1) bond length is 1.99 Å. The Li(3)-O(10) bond length is 2.00 Å. The Li(3)-O(4) bond length is 1.88 Å. The Li(3)-O(6) bond length is 1.97 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Cu(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-66°. The Li(4)-O(13) bond length is 1.99 Å. The Li(4)-O(2) bond length is 1.95 Å. The Li(4)-O(7) bond length is 1.95 Å. The Li(4)-O(8) bond length is 1.95 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Cu(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Cu(1)O6 octahedra, and an edgeedge with one Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Ti(1)-O(1) bond length is 1.89 Å. The Ti(1)-O(10) bond length is 2.45 Å. The Ti(1)-O(2) bond length is 1.87 Å. The Ti(1)-O(6) bond length is 1.84 Å. The Ti(1)-O(7) bond length is 2.16 Å. The Ti(1)-O(8) bond length is 2.12 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom. The Ti(2)-O(11) bond length is 2.22 Å. The Ti(2)-O(12) bond length is 2.28 Å. The Ti(2)-O(14) bond length is 1.83 Å. The Ti(2)-O(15) bond length is 2.21 Å. The Ti(2)-O(16) bond length is 1.85 Å. The Ti(2)-O(9) bond length is 1.89 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The V(1)-O(1) bond length is 2.04 Å. The V(1)-O(10) bond length is 2.01 Å. The V(1)-O(11) bond length is 1.79 Å. The V(1)-O(13) bond length is 2.01 Å. The V(1)-O(15) bond length is 2.05 Å. The V(1)-O(5) bond length is 1.99 Å. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The V(2)-O(14) bond length is 2.14 Å. The V(2)-O(16) bond length is 2.09 Å. The V(2)-O(3) bond length is 1.95 Å. The V(2)-O(4) bond length is 1.88 Å. The V(2)-O(7) bond length is 1.77 Å. The V(2)-O(8) bond length is 1.79 Å. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The V(3)-O(10) bond length is 1.91 Å. The V(3)-O(12) bond length is 1.75 Å. The V(3)-O(13) bond length is 1.91 Å. The V(3)-O(15) bond length is 1.94 Å. The V(3)-O(5) bond length is 1.91 Å. The V(3)-O(6) bond length is 2.18 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The Cu(1)-O(14) bond length is 2.32 Å. The Cu(1)-O(2) bond length is 2.05 Å. The Cu(1)-O(3) bond length is 1.92 Å. The Cu(1)-O(4) bond length is 1.93 Å. The Cu(1)-O(7) bond length is 2.44 Å. The Cu(1)-O(9) bond length is 2.02 Å. In the second Cu site, Cu(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The Cu(2)-O(16) bond length is 2.34 Å. The Cu(2)-O(2) bond length is 2.05 Å. The Cu(2)-O(3) bond length is 1.92 Å. The Cu(2)-O(4) bond length is 1.93 Å. The Cu(2)-O(8) bond length is 2.43 Å. The Cu(2)-O(9) bond length is 2.02 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Cu(3)-O(1) bond length is 2.15 Å. The Cu(3)-O(11) bond length is 2.20 Å. The Cu(3)-O(12) bond length is 2.24 Å. The Cu(3)-O(13) bond length is 2.02 Å. The Cu(3)-O(5) bond length is 1.97 Å. The Cu(3)-O(6) bond length is 2.12 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one Cu(3) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Cu(1), and one Cu(2) atom to form a mixture of edge and corner-sharing OLiTiCu2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one V(2), one Cu(1), and one Cu(2) atom to form OLiVCu2 tetrahedra that share a cornercorner with one O(11)LiTiVCu tetrahedra, a cornercorner with one O(12)LiTiVCu tetrahedra, corners with three equivalent O(4)LiVCu2 tetrahedra, and an edgeedge with one O(2)LiTiCu2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one V(2), one Cu(1), and one Cu(2) atom to form OLiVCu2 tetrahedra that share corners with two equivalent O(2)LiTiCu2 tetrahedra and corners with three equivalent O(3)LiVCu2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(3), and one Cu(3) atom to form corner-sharing OLiV2Cu tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), one V(2), and one Cu(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), one V(2), and one Cu(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Cu(1), and one Cu(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one V(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one V(1), and one Cu(3) atom to form distorted OLiTiVCu tetrahedra that share a cornercorner with one O(12)LiTiVCu tetrahedra, a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and an edgeedge with one O(12)LiTiVCu tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one V(3), and one Cu(3) atom to form distorted OLiTiVCu tetrahedra that share a cornercorner with one O(11)LiTiVCu tetrahedra, a cornercorner with one O(3)LiVCu2 tetrahedra, corners with two equivalent O(5)LiV2Cu tetrahedra, and an edgeedge with one O(11)LiTiVCu tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(3), and one Cu(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Ti(2), one V(2), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(1), and one V(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Ti(2), one V(2), and one Cu(2) atom.

[CIF] data_Li4Ti2V3Cu3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.998 _cell_length_b 5.823 _cell_length_c 9.686 _cell_angle_alpha 90.059 _cell_angle_beta 86.637 _cell_angle_gamma 119.039 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti2V3Cu3O16 _chemical_formula_sum 'Li4 Ti2 V3 Cu3 O16' _cell_volume 295.089 _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 0.323 0.652 0.910 1.0 Li Li1 1 0.992 0.997 0.997 1.0 Li Li2 1 0.006 0.005 0.485 1.0 Li Li3 1 0.698 0.352 0.402 1.0 Ti Ti4 1 0.293 0.645 0.486 1.0 Ti Ti5 1 0.664 0.334 0.005 1.0 V V6 1 0.817 0.657 0.719 1.0 V V7 1 0.651 0.830 0.235 1.0 V V8 1 0.804 0.153 0.723 1.0 Cu Cu9 1 0.172 0.834 0.204 1.0 Cu Cu10 1 0.173 0.339 0.205 1.0 Cu Cu11 1 0.333 0.171 0.704 1.0 O O12 1 0.143 0.814 0.591 1.0 O O13 1 0.063 0.532 0.346 1.0 O O14 1 0.364 0.682 0.116 1.0 O O15 1 0.986 0.993 0.293 1.0 O O16 1 0.994 0.008 0.804 1.0 O O17 1 0.152 0.334 0.588 1.0 O O18 1 0.529 0.983 0.352 1.0 O O19 1 0.528 0.551 0.352 1.0 O O20 1 0.323 0.162 0.081 1.0 O O21 1 0.685 0.853 0.609 1.0 O O22 1 0.542 0.502 0.839 1.0 O O23 1 0.533 0.027 0.839 1.0 O O24 1 0.686 0.330 0.608 1.0 O O25 1 0.795 0.648 0.091 1.0 O O26 1 0.960 0.466 0.833 1.0 O O27 1 0.793 0.145 0.092 1.0 [/CIF]

Sc2In

P6_3/mmc

hexagonal

Sc2In crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 14-coordinate geometry to two equivalent Sc(1), six equivalent Sc(2), and six equivalent In(1) atoms. In the second Sc site, Sc(2) is bonded to six equivalent Sc(1) and five equivalent In(1) atoms to form a mixture of distorted face and corner-sharing ScSc6In5 trigonal bipyramids. In(1) is bonded in a 11-coordinate geometry to five equivalent Sc(2) and six equivalent Sc(1) atoms.

Sc2In crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 14-coordinate geometry to two equivalent Sc(1), six equivalent Sc(2), and six equivalent In(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.15 Å. All Sc(1)-Sc(2) bond lengths are 3.31 Å. All Sc(1)-In(1) bond lengths are 3.31 Å. In the second Sc site, Sc(2) is bonded to six equivalent Sc(1) and five equivalent In(1) atoms to form a mixture of distorted face and corner-sharing ScSc6In5 trigonal bipyramids. There are three shorter (2.91 Å) and two longer (3.15 Å) Sc(2)-In(1) bond lengths. In(1) is bonded in a 11-coordinate geometry to five equivalent Sc(2) and six equivalent Sc(1) atoms.

[CIF] data_Sc2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.043 _cell_length_b 5.043 _cell_length_c 6.302 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2In _chemical_formula_sum 'Sc4 In2' _cell_volume 138.807 _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 Sc Sc0 1 0.000 0.000 0.000 1.0 Sc Sc1 1 0.000 0.000 0.500 1.0 Sc Sc2 1 0.333 0.667 0.750 1.0 Sc Sc3 1 0.667 0.333 0.250 1.0 In In4 1 0.333 0.667 0.250 1.0 In In5 1 0.667 0.333 0.750 1.0 [/CIF]

Sc5Ge4

Pnma

orthorhombic

Sc5Ge4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Ge(3), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Ge(2), two equivalent Ge(3), and four equivalent Ge(1) atoms. In the third Sc site, Sc(3) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), four equivalent Sc(2), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Sc(3), three equivalent Sc(1), and four equivalent Sc(2) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Sc(2), two equivalent Sc(3), four equivalent Sc(1), and one Ge(3) atom.

Sc5Ge4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Ge(3), two equivalent Ge(2), and three equivalent Ge(1) atoms. The Sc(1)-Ge(3) bond length is 2.85 Å. There is one shorter (2.80 Å) and one longer (2.82 Å) Sc(1)-Ge(2) bond length. There are a spread of Sc(1)-Ge(1) bond distances ranging from 2.71-2.81 Å. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Ge(2), two equivalent Ge(3), and four equivalent Ge(1) atoms. The Sc(2)-Ge(2) bond length is 2.99 Å. There is one shorter (2.81 Å) and one longer (3.03 Å) Sc(2)-Ge(3) bond length. There are a spread of Sc(2)-Ge(1) bond distances ranging from 2.82-3.41 Å. In the third Sc site, Sc(3) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. Both Sc(3)-Ge(1) bond lengths are 2.86 Å. There is one shorter (2.76 Å) and one longer (2.90 Å) Sc(3)-Ge(2) bond length. There is one shorter (2.77 Å) and one longer (2.87 Å) Sc(3)-Ge(3) bond length. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), four equivalent Sc(2), and one Ge(2) atom. The Ge(3)-Ge(2) bond length is 2.65 Å. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Sc(3), three equivalent Sc(1), and four equivalent Sc(2) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Sc(2), two equivalent Sc(3), four equivalent Sc(1), and one Ge(3) atom.

[CIF] data_Sc5Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.233 _cell_length_b 7.174 _cell_length_c 13.786 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Ge4 _chemical_formula_sum 'Sc20 Ge16' _cell_volume 715.368 _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 0.161 0.621 0.119 1.0 Sc Sc1 1 0.339 0.121 0.381 1.0 Sc Sc2 1 0.839 0.379 0.619 1.0 Sc Sc3 1 0.661 0.879 0.881 1.0 Sc Sc4 1 0.839 0.379 0.881 1.0 Sc Sc5 1 0.661 0.879 0.619 1.0 Sc Sc6 1 0.161 0.621 0.381 1.0 Sc Sc7 1 0.339 0.121 0.119 1.0 Sc Sc8 1 0.676 0.468 0.100 1.0 Sc Sc9 1 0.824 0.968 0.400 1.0 Sc Sc10 1 0.324 0.532 0.600 1.0 Sc Sc11 1 0.176 0.032 0.900 1.0 Sc Sc12 1 0.324 0.532 0.900 1.0 Sc Sc13 1 0.176 0.032 0.600 1.0 Sc Sc14 1 0.676 0.468 0.400 1.0 Sc Sc15 1 0.824 0.968 0.100 1.0 Sc Sc16 1 0.497 0.787 0.250 1.0 Sc Sc17 1 0.003 0.287 0.250 1.0 Sc Sc18 1 0.503 0.213 0.750 1.0 Sc Sc19 1 0.997 0.713 0.750 1.0 Ge Ge20 1 0.968 0.719 0.957 1.0 Ge Ge21 1 0.532 0.219 0.543 1.0 Ge Ge22 1 0.032 0.281 0.457 1.0 Ge Ge23 1 0.468 0.781 0.043 1.0 Ge Ge24 1 0.032 0.281 0.043 1.0 Ge Ge25 1 0.468 0.781 0.457 1.0 Ge Ge26 1 0.968 0.719 0.543 1.0 Ge Ge27 1 0.532 0.219 0.957 1.0 Ge Ge28 1 0.381 0.420 0.250 1.0 Ge Ge29 1 0.119 0.920 0.250 1.0 Ge Ge30 1 0.619 0.580 0.750 1.0 Ge Ge31 1 0.881 0.080 0.750 1.0 Ge Ge32 1 0.859 0.660 0.250 1.0 Ge Ge33 1 0.641 0.160 0.250 1.0 Ge Ge34 1 0.141 0.340 0.750 1.0 Ge Ge35 1 0.359 0.840 0.750 1.0 [/CIF]

ZnMgS2

P-4m2

tetragonal

ZnMgS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra and corners with eight equivalent Zn(1)S4 tetrahedra. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Mg(1)S4 tetrahedra. S(1) is bonded to two equivalent Mg(1) and two equivalent Zn(1) atoms to form corner-sharing SMg2Zn2 tetrahedra.

ZnMgS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra and corners with eight equivalent Zn(1)S4 tetrahedra. All Mg(1)-S(1) bond lengths are 2.43 Å. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Zn(1)S4 tetrahedra and corners with eight equivalent Mg(1)S4 tetrahedra. All Zn(1)-S(1) bond lengths are 2.35 Å. S(1) is bonded to two equivalent Mg(1) and two equivalent Zn(1) atoms to form corner-sharing SMg2Zn2 tetrahedra.

[CIF] data_MgZnS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.900 _cell_length_b 3.900 _cell_length_c 5.534 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnS2 _chemical_formula_sum 'Mg1 Zn1 S2' _cell_volume 84.161 _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 0.500 0.500 0.500 1.0 Zn Zn1 1 0.000 0.000 0.000 1.0 S S2 1 0.000 0.500 0.238 1.0 S S3 1 0.500 0.000 0.762 1.0 [/CIF]

MgFe4(HgO4)2

F-43m

cubic

MgFe4(HgO4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent Fe(1) and four equivalent O(1) atoms to form MgFe4O4 tetrahedra that share corners with four equivalent Hg(1)O4 tetrahedra. Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent O(1) atoms to form HgO4 tetrahedra that share corners with four equivalent Mg(1)Fe4O4 tetrahedra. In the second Hg site, Hg(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a rectangular see-saw-like geometry to three equivalent Fe(1) and one Hg(2) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Fe(1), and one Hg(1) atom.

MgFe4(HgO4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent Fe(1) and four equivalent O(1) atoms to form MgFe4O4 tetrahedra that share corners with four equivalent Hg(1)O4 tetrahedra. All Mg(1)-Fe(1) bond lengths are 2.35 Å. All Mg(1)-O(1) bond lengths are 1.84 Å. Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent O(1), and three equivalent O(2) atoms. All Fe(1)-O(1) bond lengths are 2.46 Å. All Fe(1)-O(2) bond lengths are 2.03 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent O(1) atoms to form HgO4 tetrahedra that share corners with four equivalent Mg(1)Fe4O4 tetrahedra. All Hg(1)-O(1) bond lengths are 2.27 Å. In the second Hg site, Hg(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. All Hg(2)-O(2) bond lengths are 2.33 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a rectangular see-saw-like geometry to three equivalent Fe(1) and one Hg(2) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Fe(1), and one Hg(1) atom.

[CIF] data_MgFe4(HgO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.700 _cell_length_b 6.700 _cell_length_c 6.700 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe4(HgO4)2 _chemical_formula_sum 'Mg1 Fe4 Hg2 O8' _cell_volume 212.712 _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 0.375 0.375 0.375 1.0 Fe Fe1 1 0.518 0.518 0.945 1.0 Fe Fe2 1 0.518 0.945 0.518 1.0 Fe Fe3 1 0.945 0.518 0.518 1.0 Fe Fe4 1 0.518 0.518 0.518 1.0 Hg Hg5 1 0.125 0.125 0.125 1.0 Hg Hg6 1 0.875 0.875 0.875 1.0 O O7 1 0.263 0.263 0.263 1.0 O O8 1 0.710 0.263 0.263 1.0 O O9 1 0.263 0.710 0.263 1.0 O O10 1 0.263 0.263 0.710 1.0 O O11 1 0.733 0.733 0.302 1.0 O O12 1 0.733 0.302 0.733 1.0 O O13 1 0.733 0.733 0.733 1.0 O O14 1 0.302 0.733 0.733 1.0 [/CIF]

Er3Pt2Ga9

Immm

orthorhombic

Er3Pt2Ga9 crystallizes in the orthorhombic Immm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to four equivalent Ga(3) and eight equivalent Ga(2) atoms to form ErGa12 cuboctahedra that share edges with two equivalent Ga(1)Er4Ga4Pt4 cuboctahedra and faces with two equivalent Er(1)Ga12 cuboctahedra. In the second Er site, Er(2) is bonded in a 14-coordinate geometry to two equivalent Pt(1), two equivalent Ga(1), four equivalent Ga(2), and six equivalent Ga(3) atoms. Pt(1) is bonded in a 10-coordinate geometry to two equivalent Er(2), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Er(2), four equivalent Pt(1), and four equivalent Ga(3) atoms to form GaEr4Ga4Pt4 cuboctahedra that share edges with two equivalent Er(1)Ga12 cuboctahedra and faces with two equivalent Ga(1)Er4Ga4Pt4 cuboctahedra. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Er(1), two equivalent Er(2), one Pt(1), one Ga(2), and three equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to one Er(1), three equivalent Er(2), two equivalent Pt(1), one Ga(1), and three equivalent Ga(2) atoms.

Er3Pt2Ga9 crystallizes in the orthorhombic Immm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to four equivalent Ga(3) and eight equivalent Ga(2) atoms to form ErGa12 cuboctahedra that share edges with two equivalent Ga(1)Er4Ga4Pt4 cuboctahedra and faces with two equivalent Er(1)Ga12 cuboctahedra. All Er(1)-Ga(3) bond lengths are 3.24 Å. All Er(1)-Ga(2) bond lengths are 3.14 Å. In the second Er site, Er(2) is bonded in a 14-coordinate geometry to two equivalent Pt(1), two equivalent Ga(1), four equivalent Ga(2), and six equivalent Ga(3) atoms. Both Er(2)-Pt(1) bond lengths are 3.05 Å. Both Er(2)-Ga(1) bond lengths are 3.20 Å. All Er(2)-Ga(2) bond lengths are 3.09 Å. There are four shorter (3.07 Å) and two longer (3.46 Å) Er(2)-Ga(3) bond lengths. Pt(1) is bonded in a 10-coordinate geometry to two equivalent Er(2), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms. Both Pt(1)-Ga(1) bond lengths are 2.84 Å. Both Pt(1)-Ga(2) bond lengths are 2.59 Å. All Pt(1)-Ga(3) bond lengths are 2.73 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Er(2), four equivalent Pt(1), and four equivalent Ga(3) atoms to form GaEr4Ga4Pt4 cuboctahedra that share edges with two equivalent Er(1)Ga12 cuboctahedra and faces with two equivalent Ga(1)Er4Ga4Pt4 cuboctahedra. All Ga(1)-Ga(3) bond lengths are 2.71 Å. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Er(1), two equivalent Er(2), one Pt(1), one Ga(2), and three equivalent Ga(3) atoms. The Ga(2)-Ga(2) bond length is 2.53 Å. There are two shorter (2.61 Å) and one longer (2.68 Å) Ga(2)-Ga(3) bond length. In the third Ga site, Ga(3) is bonded in a 10-coordinate geometry to one Er(1), three equivalent Er(2), two equivalent Pt(1), one Ga(1), and three equivalent Ga(2) atoms.

[CIF] data_Er3Ga9Pt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.153 _cell_length_b 8.153 _cell_length_c 8.153 _cell_angle_alpha 149.837 _cell_angle_beta 106.499 _cell_angle_gamma 81.454 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er3Ga9Pt2 _chemical_formula_sum 'Er3 Ga9 Pt2' _cell_volume 255.717 _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 Er Er0 1 0.000 0.000 0.000 1.0 Er Er1 1 0.306 0.306 0.000 1.0 Er Er2 1 0.694 0.694 0.000 1.0 Ga Ga3 1 0.500 0.000 0.500 1.0 Ga Ga4 1 0.714 0.343 0.370 1.0 Ga Ga5 1 0.286 0.657 0.630 1.0 Ga Ga6 1 0.973 0.343 0.630 1.0 Ga Ga7 1 0.027 0.657 0.370 1.0 Ga Ga8 1 0.421 0.137 0.283 1.0 Ga Ga9 1 0.579 0.863 0.717 1.0 Ga Ga10 1 0.854 0.137 0.717 1.0 Ga Ga11 1 0.146 0.863 0.283 1.0 Pt Pt12 1 0.693 0.500 0.193 1.0 Pt Pt13 1 0.307 0.500 0.807 1.0 [/CIF]

EuNdZrTiO6

F-43m

cubic

EuNdZrTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Nd(1) is bonded to twelve equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Eu(1), two equivalent Nd(1), one Zr(1), and one Ti(1) atom.

EuNdZrTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.87 Å. Nd(1) is bonded to twelve equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Nd(1)-O(1) bond lengths are 2.87 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zr(1)-O(1) bond lengths are 2.08 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Eu(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ti(1)-O(1) bond lengths are 1.97 Å. O(1) is bonded in a distorted linear geometry to two equivalent Eu(1), two equivalent Nd(1), one Zr(1), and one Ti(1) atom.

[CIF] data_NdEuZrTiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.735 _cell_length_b 5.735 _cell_length_c 5.735 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdEuZrTiO6 _chemical_formula_sum 'Nd1 Eu1 Zr1 Ti1 O6' _cell_volume 133.407 _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 Nd Nd0 1 0.250 0.250 0.250 1.0 Eu Eu1 1 0.750 0.750 0.750 1.0 Zr Zr2 1 0.500 0.500 0.500 1.0 Ti Ti3 1 0.000 0.000 0.000 1.0 O O4 1 0.757 0.243 0.243 1.0 O O5 1 0.243 0.757 0.757 1.0 O O6 1 0.757 0.243 0.757 1.0 O O7 1 0.243 0.757 0.243 1.0 O O8 1 0.757 0.757 0.243 1.0 O O9 1 0.243 0.243 0.757 1.0 [/CIF]

NaLa2Ti2MnO9

P1

triclinic

NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 11-coordinate geometry to one O(10), one O(11), one O(16), one O(2), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(14), one O(15), one O(2), one O(6), one O(7), and two equivalent O(4) atoms. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(14), one O(3), one O(4), one O(6), one O(8), two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(17), one O(4), and one O(5) atom. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(12), one O(17), one O(3), one O(8), one O(9), two equivalent O(11), two equivalent O(16), and two equivalent O(18) atoms. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(17), one O(18), and one O(5) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(16), one O(18), one O(3), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. In the second Ti site, Ti(2) is bonded to one O(13), one O(14), one O(15), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(2), one O(4), one O(6), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(10), one O(2), one O(3), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(15), one O(17), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-23°. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(16), one O(17), one O(18), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(2), one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one La(3), one Mn(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Na(1), two equivalent La(3), one Ti(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), one Mn(1), and one Mn(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Ti(2), and one Mn(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one Ti(2), and one Ti(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one Mn(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), two equivalent La(3), one Ti(1), and one Mn(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), one Mn(1), and one Mn(2) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one La(4), two equivalent La(3), one Ti(1), and one Mn(2) atom.

NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 11-coordinate geometry to one O(10), one O(11), one O(16), one O(2), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms. The Na(1)-O(10) bond length is 2.46 Å. The Na(1)-O(11) bond length is 2.64 Å. The Na(1)-O(16) bond length is 2.57 Å. The Na(1)-O(2) bond length is 2.98 Å. The Na(1)-O(7) bond length is 2.98 Å. There is one shorter (2.77 Å) and one longer (2.86 Å) Na(1)-O(1) bond length. There is one shorter (2.58 Å) and one longer (2.97 Å) Na(1)-O(3) bond length. There is one shorter (2.57 Å) and one longer (2.99 Å) Na(1)-O(8) bond length. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(14), one O(15), one O(2), one O(6), one O(7), and two equivalent O(4) atoms. The Na(2)-O(14) bond length is 2.61 Å. The Na(2)-O(15) bond length is 2.41 Å. The Na(2)-O(2) bond length is 2.59 Å. The Na(2)-O(6) bond length is 2.55 Å. The Na(2)-O(7) bond length is 2.59 Å. There is one shorter (2.79 Å) and one longer (2.82 Å) Na(2)-O(4) bond length. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(14), one O(3), one O(4), one O(6), one O(8), two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms. The La(1)-O(1) bond length is 2.41 Å. The La(1)-O(14) bond length is 2.51 Å. The La(1)-O(3) bond length is 2.99 Å. The La(1)-O(4) bond length is 3.12 Å. The La(1)-O(6) bond length is 2.55 Å. The La(1)-O(8) bond length is 3.01 Å. There is one shorter (2.79 Å) and one longer (2.82 Å) La(1)-O(10) bond length. There is one shorter (2.52 Å) and one longer (3.03 Å) La(1)-O(2) bond length. There is one shorter (2.53 Å) and one longer (3.02 Å) La(1)-O(7) bond length. In the second La site, La(2) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(17), one O(4), and one O(5) atom. The La(2)-O(12) bond length is 2.55 Å. The La(2)-O(13) bond length is 2.55 Å. The La(2)-O(17) bond length is 2.56 Å. The La(2)-O(4) bond length is 2.40 Å. The La(2)-O(5) bond length is 2.50 Å. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(12), one O(17), one O(3), one O(8), one O(9), two equivalent O(11), two equivalent O(16), and two equivalent O(18) atoms. The La(3)-O(1) bond length is 3.13 Å. The La(3)-O(12) bond length is 3.07 Å. The La(3)-O(17) bond length is 3.05 Å. The La(3)-O(3) bond length is 2.50 Å. The La(3)-O(8) bond length is 2.51 Å. The La(3)-O(9) bond length is 2.44 Å. There is one shorter (2.51 Å) and one longer (3.04 Å) La(3)-O(11) bond length. There is one shorter (2.56 Å) and one longer (2.98 Å) La(3)-O(16) bond length. There is one shorter (2.80 Å) and one longer (2.84 Å) La(3)-O(18) bond length. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(17), one O(18), and one O(5) atom. The La(4)-O(12) bond length is 2.56 Å. The La(4)-O(13) bond length is 2.51 Å. The La(4)-O(17) bond length is 2.54 Å. The La(4)-O(18) bond length is 2.40 Å. The La(4)-O(5) bond length is 2.53 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(16), one O(18), one O(3), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. The Ti(1)-O(1) bond length is 1.97 Å. The Ti(1)-O(11) bond length is 1.94 Å. The Ti(1)-O(16) bond length is 1.94 Å. The Ti(1)-O(18) bond length is 2.00 Å. The Ti(1)-O(3) bond length is 1.99 Å. The Ti(1)-O(8) bond length is 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(13), one O(14), one O(15), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. The Ti(2)-O(13) bond length is 1.98 Å. The Ti(2)-O(14) bond length is 1.96 Å. The Ti(2)-O(15) bond length is 1.93 Å. The Ti(2)-O(4) bond length is 2.01 Å. The Ti(2)-O(5) bond length is 1.99 Å. The Ti(2)-O(6) bond length is 1.97 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(2), one O(4), one O(6), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. The Ti(3)-O(10) bond length is 1.98 Å. The Ti(3)-O(14) bond length is 2.00 Å. The Ti(3)-O(2) bond length is 1.96 Å. The Ti(3)-O(4) bond length is 1.99 Å. The Ti(3)-O(6) bond length is 1.97 Å. The Ti(3)-O(7) bond length is 1.99 Å. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(10), one O(2), one O(3), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. The Ti(4)-O(1) bond length is 2.01 Å. The Ti(4)-O(10) bond length is 1.96 Å. The Ti(4)-O(2) bond length is 1.99 Å. The Ti(4)-O(3) bond length is 1.99 Å. The Ti(4)-O(7) bond length is 1.97 Å. The Ti(4)-O(8) bond length is 1.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(15), one O(17), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-23°. The Mn(1)-O(12) bond length is 2.00 Å. The Mn(1)-O(13) bond length is 2.04 Å. The Mn(1)-O(15) bond length is 1.99 Å. The Mn(1)-O(17) bond length is 2.00 Å. The Mn(1)-O(5) bond length is 2.03 Å. The Mn(1)-O(9) bond length is 2.02 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(16), one O(17), one O(18), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. The Mn(2)-O(11) bond length is 2.01 Å. The Mn(2)-O(12) bond length is 2.02 Å. The Mn(2)-O(16) bond length is 2.01 Å. The Mn(2)-O(17) bond length is 2.01 Å. The Mn(2)-O(18) bond length is 2.04 Å. The Mn(2)-O(9) bond length is 2.00 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(2), one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one La(3), one Mn(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Na(1), two equivalent La(3), one Ti(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), one Mn(1), and one Mn(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Ti(2), and one Mn(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one Ti(2), and one Ti(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one Mn(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), two equivalent La(3), one Ti(1), and one Mn(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), one Mn(1), and one Mn(2) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one La(4), two equivalent La(3), one Ti(1), and one Mn(2) atom.

[CIF] data_NaLa2Ti2MnO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.539 _cell_length_b 5.543 _cell_length_c 13.573 _cell_angle_alpha 89.558 _cell_angle_beta 89.583 _cell_angle_gamma 60.148 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLa2Ti2MnO9 _chemical_formula_sum 'Na2 La4 Ti4 Mn2 O18' _cell_volume 361.483 _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 0.172 0.165 0.919 1.0 Na Na1 1 0.836 0.833 0.584 1.0 La La2 1 0.499 0.494 0.747 1.0 La La3 1 0.166 0.163 0.417 1.0 La La4 1 0.829 0.833 0.078 1.0 La La5 1 0.502 0.505 0.251 1.0 Ti Ti6 1 0.501 0.504 0.998 1.0 Ti Ti7 1 0.503 0.505 0.503 1.0 Ti Ti8 1 0.169 0.166 0.668 1.0 Ti Ti9 1 0.837 0.834 0.832 1.0 Mn Mn10 1 0.830 0.833 0.336 1.0 Mn Mn11 1 0.163 0.167 0.165 1.0 O O12 1 0.638 0.647 0.891 1.0 O O13 1 0.522 0.029 0.738 1.0 O O14 1 0.649 0.141 0.929 1.0 O O15 1 0.309 0.310 0.560 1.0 O O16 1 0.203 0.696 0.403 1.0 O O17 1 0.305 0.812 0.597 1.0 O O18 1 0.028 0.523 0.739 1.0 O O19 1 0.138 0.644 0.929 1.0 O O20 1 0.972 0.976 0.226 1.0 O O21 1 0.020 0.022 0.772 1.0 O O22 1 0.839 0.377 0.074 1.0 O O23 1 0.977 0.473 0.265 1.0 O O24 1 0.685 0.209 0.402 1.0 O O25 1 0.806 0.317 0.597 1.0 O O26 1 0.683 0.690 0.441 1.0 O O27 1 0.361 0.847 0.071 1.0 O O28 1 0.472 0.975 0.263 1.0 O O29 1 0.363 0.360 0.106 1.0 [/CIF]

Ca2CrAlO5

Ima2

orthorhombic

Ca2CrAlO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Al(1) atoms to form distorted OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4Cr2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-90°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa4Cr2 octahedra that share corners with two equivalent O(3)Ca4Cr2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4Cr2 octahedra, and faces with four equivalent O(3)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles are 1°.

Ca2CrAlO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.38 Å. There are a spread of Ca(1)-O(2) bond distances ranging from 2.33-2.93 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.47-2.57 Å. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. Both Cr(1)-O(2) bond lengths are 2.11 Å. All Cr(1)-O(3) bond lengths are 1.98 Å. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is one shorter (1.81 Å) and one longer (1.83 Å) Al(1)-O(1) bond length. Both Al(1)-O(2) bond lengths are 1.76 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Al(1) atoms to form distorted OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4Cr2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 15-90°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Cr(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa4Cr2 octahedra that share corners with two equivalent O(3)Ca4Cr2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4Cr2 octahedra, and faces with four equivalent O(3)Ca4Cr2 octahedra. The corner-sharing octahedral tilt angles are 1°.

[CIF] data_Ca2AlCrO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.419 _cell_length_b 5.696 _cell_length_c 8.142 _cell_angle_alpha 69.532 _cell_angle_beta 70.584 _cell_angle_gamma 90.018 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2AlCrO5 _chemical_formula_sum 'Ca4 Al2 Cr2 O10' _cell_volume 220.110 _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 Ca Ca0 1 0.898 0.423 0.217 1.0 Ca Ca1 1 0.615 0.140 0.783 1.0 Ca Ca2 1 0.115 0.577 0.783 1.0 Ca Ca3 1 0.398 0.860 0.217 1.0 Al Al4 1 0.791 0.828 0.500 1.0 Al Al5 1 0.291 0.172 0.500 1.0 Cr Cr6 1 0.995 1.000 1.000 1.0 Cr Cr7 1 0.495 0.500 1.000 1.0 O O8 1 0.120 0.899 0.500 1.0 O O9 1 0.620 0.101 0.500 1.0 O O10 1 0.331 0.426 0.290 1.0 O O11 1 0.620 0.574 0.710 1.0 O O12 1 0.829 0.784 0.290 1.0 O O13 1 0.120 0.216 0.710 1.0 O O14 1 0.264 0.769 0.969 1.0 O O15 1 0.232 0.231 0.032 1.0 O O16 1 0.733 0.238 0.031 1.0 O O17 1 0.764 0.763 0.968 1.0 [/CIF]

LiMn(PO3)3

P-1

triclinic

LiMn(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(9) atom. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(8) atom to form MnO5 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom.

LiMn(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(9) atom. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(9) bond length is 1.88 Å. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(8) atom to form MnO5 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Mn(1)-O(1) bond length is 2.06 Å. The Mn(1)-O(2) bond length is 2.22 Å. The Mn(1)-O(3) bond length is 2.14 Å. The Mn(1)-O(4) bond length is 2.24 Å. The Mn(1)-O(8) bond length is 2.09 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.49 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.60 Å. The P(1)-O(6) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The P(2)-O(3) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.62 Å. The P(2)-O(7) bond length is 1.62 Å. The P(2)-O(9) bond length is 1.49 Å. In the third P site, P(3) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The P(3)-O(4) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.60 Å. The P(3)-O(7) bond length is 1.61 Å. The P(3)-O(8) bond length is 1.49 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom.

[CIF] data_LiMn(PO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.872 _cell_length_b 7.301 _cell_length_c 7.543 _cell_angle_alpha 94.983 _cell_angle_beta 96.350 _cell_angle_gamma 79.974 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn(PO3)3 _chemical_formula_sum 'Li2 Mn2 P6 O18' _cell_volume 369.501 _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 0.871 0.865 0.296 1.0 Li Li1 1 0.129 0.135 0.704 1.0 Mn Mn2 1 0.429 0.842 0.173 1.0 Mn Mn3 1 0.571 0.158 0.827 1.0 O O4 1 0.296 0.646 0.011 1.0 O O5 1 0.704 0.354 0.989 1.0 O O6 1 0.727 0.668 0.168 1.0 O O7 1 0.273 0.332 0.832 1.0 O O8 1 0.179 0.063 0.152 1.0 O O9 1 0.821 0.937 0.848 1.0 O O10 1 0.624 0.058 0.242 1.0 O O11 1 0.376 0.942 0.758 1.0 O O12 1 0.004 0.401 0.204 1.0 O O13 1 0.996 0.599 0.796 1.0 O O14 1 0.677 0.396 0.327 1.0 O O15 1 0.323 0.604 0.673 1.0 O O16 1 0.343 0.320 0.326 1.0 O O17 1 0.657 0.680 0.674 1.0 O O18 1 0.385 0.796 0.434 1.0 O O19 1 0.615 0.204 0.566 1.0 O O20 1 0.928 0.812 0.538 1.0 O O21 1 0.072 0.188 0.462 1.0 P P22 1 0.769 0.457 0.158 1.0 P P23 1 0.231 0.543 0.842 1.0 P P24 1 0.145 0.223 0.291 1.0 P P25 1 0.855 0.777 0.709 1.0 P P26 1 0.571 0.228 0.371 1.0 P P27 1 0.429 0.772 0.629 1.0 [/CIF]

Sm2Cr2O5

Ima2

orthorhombic

Sm2Cr2O5 crystallizes in the orthorhombic Ima2 space group. Sm(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 27°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted CrO4 trigonal pyramids that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(1), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded to two equivalent Sm(1) and two equivalent Cr(2) atoms to form corner-sharing OSm2Cr2 tetrahedra.

Sm2Cr2O5 crystallizes in the orthorhombic Ima2 space group. Sm(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Sm(1)-O(3) bond length is 2.22 Å. There is one shorter (2.43 Å) and one longer (2.45 Å) Sm(1)-O(1) bond length. There is one shorter (2.29 Å) and one longer (2.49 Å) Sm(1)-O(2) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 27°. Both Cr(1)-O(2) bond lengths are 2.03 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Cr(1)-O(1) bond lengths. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted CrO4 trigonal pyramids that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. Both Cr(2)-O(2) bond lengths are 2.08 Å. There is one shorter (2.24 Å) and one longer (2.32 Å) Cr(2)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(1), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded to two equivalent Sm(1) and two equivalent Cr(2) atoms to form corner-sharing OSm2Cr2 tetrahedra.

[CIF] data_Sm2Cr2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.800 _cell_length_b 8.800 _cell_length_c 8.800 _cell_angle_alpha 143.901 _cell_angle_beta 142.262 _cell_angle_gamma 53.215 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Cr2O5 _chemical_formula_sum 'Sm4 Cr4 O10' _cell_volume 244.259 _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 Sm Sm0 1 0.889 0.375 0.501 1.0 Sm Sm1 1 0.111 0.612 0.486 1.0 Sm Sm2 1 0.374 0.875 0.486 1.0 Sm Sm3 1 0.626 0.112 0.501 1.0 Cr Cr4 1 0.000 0.012 0.012 1.0 Cr Cr5 1 0.500 0.512 0.012 1.0 Cr Cr6 1 0.745 0.738 0.983 1.0 Cr Cr7 1 0.255 0.238 0.993 1.0 O O8 1 0.288 0.285 0.514 1.0 O O9 1 0.712 0.226 0.997 1.0 O O10 1 0.271 0.785 0.997 1.0 O O11 1 0.729 0.726 0.514 1.0 O O12 1 0.970 0.921 0.139 1.0 O O13 1 0.030 0.169 0.951 1.0 O O14 1 0.282 0.421 0.951 1.0 O O15 1 0.718 0.669 0.139 1.0 O O16 1 0.639 0.327 0.466 1.0 O O17 1 0.361 0.827 0.688 1.0 [/CIF]

VTl3(SeS)2

Fmm2

orthorhombic

VTl3(SeS)2 crystallizes in the orthorhombic Fmm2 space group. The structure consists of a VTl3(SeS)2 framework. V(1) is bonded in a tetrahedral geometry to two equivalent Se(1) and two equivalent S(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent S(1) atoms. Se(1) is bonded to one V(1), one Tl(2), and two equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing SeTl3V trigonal pyramids. S(1) is bonded in a distorted single-bond geometry to one V(1), one Tl(2), and two equivalent Tl(1) atoms.

VTl3(SeS)2 crystallizes in the orthorhombic Fmm2 space group. The structure consists of a VTl3(SeS)2 framework. V(1) is bonded in a tetrahedral geometry to two equivalent Se(1) and two equivalent S(1) atoms. Both V(1)-Se(1) bond lengths are 2.32 Å. Both V(1)-S(1) bond lengths are 2.15 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent S(1) atoms. Both Tl(1)-Se(1) bond lengths are 3.19 Å. Both Tl(1)-S(1) bond lengths are 3.18 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent S(1) atoms. Both Tl(2)-Se(1) bond lengths are 3.23 Å. Both Tl(2)-S(1) bond lengths are 3.14 Å. Se(1) is bonded to one V(1), one Tl(2), and two equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing SeTl3V trigonal pyramids. S(1) is bonded in a distorted single-bond geometry to one V(1), one Tl(2), and two equivalent Tl(1) atoms.

[CIF] data_Tl3V(SeS)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.803 _cell_length_b 6.776 _cell_length_c 6.742 _cell_angle_alpha 70.511 _cell_angle_beta 54.950 _cell_angle_gamma 54.540 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3V(SeS)2 _chemical_formula_sum 'Tl3 V1 Se2 S2' _cell_volume 237.683 _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 Tl Tl0 1 0.495 0.005 0.005 1.0 Tl Tl1 1 0.995 0.505 0.505 1.0 Tl Tl2 1 0.505 0.495 0.495 1.0 V V3 1 0.994 0.006 0.006 1.0 Se Se4 1 0.999 0.662 0.001 1.0 Se Se5 1 0.338 0.001 0.662 1.0 S S6 1 0.998 0.002 0.323 1.0 S S7 1 0.677 0.323 0.002 1.0 [/CIF]

RbSc(PO4)2

P2_1/c

monoclinic

RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 11-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), three equivalent O(4), and three equivalent O(8) atoms. Sc(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form ScO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(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(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-32°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(2) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(2) atom. In the third O site, O(7) is bonded in a 2-coordinate geometry to one Rb(1), one Sc(1), and one P(2) atom. In the fourth O site, O(8) is bonded in a single-bond geometry to three equivalent Rb(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a linear geometry to one Sc(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(1) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one P(1) atom.

RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 11-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), three equivalent O(4), and three equivalent O(8) atoms. The Rb(1)-O(2) bond length is 3.51 Å. The Rb(1)-O(3) bond length is 3.57 Å. The Rb(1)-O(5) bond length is 3.27 Å. The Rb(1)-O(6) bond length is 3.15 Å. The Rb(1)-O(7) bond length is 3.47 Å. There are a spread of Rb(1)-O(4) bond distances ranging from 2.99-3.63 Å. There are a spread of Rb(1)-O(8) bond distances ranging from 3.22-3.42 Å. Sc(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form ScO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Sc(1)-O(1) bond length is 2.08 Å. The Sc(1)-O(2) bond length is 2.11 Å. The Sc(1)-O(3) bond length is 2.10 Å. The Sc(1)-O(5) bond length is 2.10 Å. The Sc(1)-O(6) bond length is 2.09 Å. The Sc(1)-O(7) bond length is 2.09 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(4) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-32°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(2) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(2) atom. In the third O site, O(7) is bonded in a 2-coordinate geometry to one Rb(1), one Sc(1), and one P(2) atom. In the fourth O site, O(8) is bonded in a single-bond geometry to three equivalent Rb(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a linear geometry to one Sc(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(1) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Rb(1), one Sc(1), and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one P(1) atom.

[CIF] data_RbSc(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.167 _cell_length_b 5.401 _cell_length_c 15.394 _cell_angle_alpha 86.548 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSc(PO4)2 _chemical_formula_sum 'Rb4 Sc4 P8 O32' _cell_volume 760.830 _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 0.019 0.735 0.612 1.0 Rb Rb1 1 0.519 0.265 0.888 1.0 Rb Rb2 1 0.981 0.265 0.388 1.0 Rb Rb3 1 0.481 0.735 0.112 1.0 Sc Sc4 1 0.542 0.739 0.653 1.0 Sc Sc5 1 0.042 0.261 0.847 1.0 Sc Sc6 1 0.458 0.261 0.347 1.0 Sc Sc7 1 0.958 0.739 0.153 1.0 P P8 1 0.336 0.266 0.566 1.0 P P9 1 0.836 0.734 0.934 1.0 P P10 1 0.664 0.734 0.434 1.0 P P11 1 0.164 0.266 0.066 1.0 P P12 1 0.263 0.778 0.816 1.0 P P13 1 0.763 0.222 0.684 1.0 P P14 1 0.737 0.222 0.184 1.0 P P15 1 0.237 0.778 0.316 1.0 O O16 1 0.435 0.059 0.606 1.0 O O17 1 0.935 0.941 0.894 1.0 O O18 1 0.565 0.941 0.394 1.0 O O19 1 0.065 0.059 0.106 1.0 O O20 1 0.342 0.266 0.465 1.0 O O21 1 0.842 0.734 0.035 1.0 O O22 1 0.658 0.734 0.535 1.0 O O23 1 0.158 0.266 0.965 1.0 O O24 1 0.385 0.524 0.593 1.0 O O25 1 0.885 0.476 0.907 1.0 O O26 1 0.615 0.476 0.407 1.0 O O27 1 0.115 0.524 0.093 1.0 O O28 1 0.677 0.780 0.907 1.0 O O29 1 0.177 0.220 0.593 1.0 O O30 1 0.323 0.220 0.093 1.0 O O31 1 0.823 0.780 0.407 1.0 O O32 1 0.401 0.728 0.760 1.0 O O33 1 0.901 0.272 0.740 1.0 O O34 1 0.599 0.272 0.240 1.0 O O35 1 0.099 0.728 0.260 1.0 O O36 1 0.147 0.582 0.798 1.0 O O37 1 0.647 0.418 0.702 1.0 O O38 1 0.853 0.418 0.202 1.0 O O39 1 0.353 0.582 0.298 1.0 O O40 1 0.204 0.042 0.794 1.0 O O41 1 0.704 0.958 0.706 1.0 O O42 1 0.796 0.958 0.206 1.0 O O43 1 0.296 0.042 0.294 1.0 O O44 1 0.326 0.756 0.910 1.0 O O45 1 0.826 0.244 0.590 1.0 O O46 1 0.674 0.244 0.090 1.0 O O47 1 0.174 0.756 0.410 1.0 [/CIF]

ErZn5

P6/mmm

hexagonal

ErZn5 crystallizes in the hexagonal P6/mmm space group. Er(1) is bonded in a 18-coordinate geometry to six equivalent Zn(2) and twelve equivalent Zn(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Er(1), four equivalent Zn(1), and four equivalent Zn(2) atoms to form ZnEr4Zn8 cuboctahedra that share corners with eight equivalent Zn(2)Er3Zn6 cuboctahedra, corners with sixteen equivalent Zn(1)Er4Zn8 cuboctahedra, edges with eight equivalent Zn(2)Er3Zn6 cuboctahedra, edges with ten equivalent Zn(1)Er4Zn8 cuboctahedra, faces with four equivalent Zn(2)Er3Zn6 cuboctahedra, and faces with ten equivalent Zn(1)Er4Zn8 cuboctahedra. In the second Zn site, Zn(2) is bonded to three equivalent Er(1) and six equivalent Zn(1) atoms to form distorted ZnEr3Zn6 cuboctahedra that share corners with twelve equivalent Zn(1)Er4Zn8 cuboctahedra, corners with fifteen equivalent Zn(2)Er3Zn6 cuboctahedra, edges with twelve equivalent Zn(1)Er4Zn8 cuboctahedra, faces with five equivalent Zn(2)Er3Zn6 cuboctahedra, and faces with six equivalent Zn(1)Er4Zn8 cuboctahedra.

ErZn5 crystallizes in the hexagonal P6/mmm space group. Er(1) is bonded in a 18-coordinate geometry to six equivalent Zn(2) and twelve equivalent Zn(1) atoms. All Er(1)-Zn(2) bond lengths are 3.00 Å. All Er(1)-Zn(1) bond lengths are 3.33 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Er(1), four equivalent Zn(1), and four equivalent Zn(2) atoms to form ZnEr4Zn8 cuboctahedra that share corners with eight equivalent Zn(2)Er3Zn6 cuboctahedra, corners with sixteen equivalent Zn(1)Er4Zn8 cuboctahedra, edges with eight equivalent Zn(2)Er3Zn6 cuboctahedra, edges with ten equivalent Zn(1)Er4Zn8 cuboctahedra, faces with four equivalent Zn(2)Er3Zn6 cuboctahedra, and faces with ten equivalent Zn(1)Er4Zn8 cuboctahedra. All Zn(1)-Zn(1) bond lengths are 2.60 Å. All Zn(1)-Zn(2) bond lengths are 2.57 Å. In the second Zn site, Zn(2) is bonded to three equivalent Er(1) and six equivalent Zn(1) atoms to form distorted ZnEr3Zn6 cuboctahedra that share corners with twelve equivalent Zn(1)Er4Zn8 cuboctahedra, corners with fifteen equivalent Zn(2)Er3Zn6 cuboctahedra, edges with twelve equivalent Zn(1)Er4Zn8 cuboctahedra, faces with five equivalent Zn(2)Er3Zn6 cuboctahedra, and faces with six equivalent Zn(1)Er4Zn8 cuboctahedra.

[CIF] data_ErZn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.203 _cell_length_b 5.203 _cell_length_c 4.173 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErZn5 _chemical_formula_sum 'Er1 Zn5' _cell_volume 97.805 _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 Er Er0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.500 0.000 0.500 1.0 Zn Zn2 1 0.000 0.500 0.500 1.0 Zn Zn3 1 0.667 0.333 0.000 1.0 Zn Zn4 1 0.500 0.500 0.500 1.0 Zn Zn5 1 0.333 0.667 0.000 1.0 [/CIF]

MgSb2(RhO4)2

Cm

monoclinic

MgSb2(RhO4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Rh site, Rh(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form RhO6 octahedra that share edges with two equivalent Sb(2)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(3), and two equivalent O(4) atoms. In the second Sb site, Sb(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form SbO6 octahedra that share edges with two equivalent Rh(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Rh(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Rh(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Rh(1), one Rh(2), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Rh(1), one Sb(1), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Rh(2) and one Sb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Rh(2), one Sb(1), and one Sb(2) atom.

MgSb2(RhO4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. The Mg(1)-O(1) bond length is 1.95 Å. The Mg(1)-O(2) bond length is 2.10 Å. Both Mg(1)-O(4) bond lengths are 2.10 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Rh(1)-O(3) bond lengths are 1.97 Å. Both Rh(1)-O(4) bond lengths are 2.07 Å. In the second Rh site, Rh(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form RhO6 octahedra that share edges with two equivalent Sb(2)O6 octahedra. The Rh(2)-O(1) bond length is 2.10 Å. The Rh(2)-O(2) bond length is 2.04 Å. The Rh(2)-O(5) bond length is 1.99 Å. The Rh(2)-O(6) bond length is 2.08 Å. Both Rh(2)-O(3) bond lengths are 2.03 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(3), and two equivalent O(4) atoms. The Sb(1)-O(6) bond length is 2.20 Å. Both Sb(1)-O(3) bond lengths are 2.14 Å. Both Sb(1)-O(4) bond lengths are 2.29 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form SbO6 octahedra that share edges with two equivalent Rh(2)O6 octahedra. The Sb(2)-O(1) bond length is 2.00 Å. The Sb(2)-O(2) bond length is 2.05 Å. The Sb(2)-O(5) bond length is 2.00 Å. The Sb(2)-O(6) bond length is 2.03 Å. Both Sb(2)-O(4) bond lengths are 2.07 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Rh(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Rh(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Rh(1), one Rh(2), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Rh(1), one Sb(1), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Rh(2) and one Sb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Rh(2), one Sb(1), and one Sb(2) atom.

[CIF] data_MgSb2(RhO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.250 _cell_length_b 6.507 _cell_length_c 6.507 _cell_angle_alpha 60.778 _cell_angle_beta 89.962 _cell_angle_gamma 57.755 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb2(RhO4)2 _chemical_formula_sum 'Mg1 Sb2 Rh2 O8' _cell_volume 182.849 _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 0.219 0.498 0.717 1.0 Sb Sb1 1 0.142 0.258 0.400 1.0 Sb Sb2 1 0.013 0.995 0.008 1.0 Rh Rh3 1 0.720 0.763 0.484 1.0 Rh Rh4 1 0.512 0.501 0.014 1.0 O O5 1 0.611 0.253 0.864 1.0 O O6 1 0.102 0.756 0.858 1.0 O O7 1 0.488 0.813 0.688 1.0 O O8 1 0.030 0.311 0.715 1.0 O O9 1 0.488 0.200 0.301 1.0 O O10 1 0.030 0.685 0.341 1.0 O O11 1 0.415 0.738 0.154 1.0 O O12 1 0.932 0.227 0.159 1.0 [/CIF]

NaUBO5

Pbcm

orthorhombic

NaUBO5 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. U(1) is bonded to one O(2), one O(3), one O(4), and four equivalent O(1) atoms to form distorted edge-sharing UO7 pentagonal bipyramids. B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent U(1) and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one U(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one U(1) atom. In the fourth O site, O(4) is bonded to two equivalent Na(1), one U(1), and one B(1) atom to form distorted corner-sharing ONa2UB tetrahedra.

NaUBO5 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Na(1)-O(2) bond lengths are 2.37 Å. Both Na(1)-O(3) bond lengths are 2.78 Å. Both Na(1)-O(4) bond lengths are 2.38 Å. U(1) is bonded to one O(2), one O(3), one O(4), and four equivalent O(1) atoms to form distorted edge-sharing UO7 pentagonal bipyramids. The U(1)-O(2) bond length is 1.84 Å. The U(1)-O(3) bond length is 1.83 Å. The U(1)-O(4) bond length is 2.26 Å. There are two shorter (2.29 Å) and two longer (2.42 Å) U(1)-O(1) bond lengths. B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. The B(1)-O(4) bond length is 1.36 Å. Both B(1)-O(1) bond lengths are 1.38 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 U(1) and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one U(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one U(1) atom. In the fourth O site, O(4) is bonded to two equivalent Na(1), one U(1), and one B(1) atom to form distorted corner-sharing ONa2UB tetrahedra.

[CIF] data_NaUBO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.803 _cell_length_b 6.842 _cell_length_c 10.616 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaUBO5 _chemical_formula_sum 'Na4 U4 B4 O20' _cell_volume 421.552 _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 Na Na0 1 0.609 0.000 0.250 1.0 Na Na1 1 0.391 0.500 0.750 1.0 Na Na2 1 0.609 0.500 0.250 1.0 Na Na3 1 0.391 0.000 0.750 1.0 U U4 1 0.898 0.750 0.565 1.0 U U5 1 0.102 0.250 0.435 1.0 U U6 1 0.898 0.250 0.935 1.0 U U7 1 0.102 0.750 0.065 1.0 B B8 1 0.205 0.750 0.351 1.0 B B9 1 0.795 0.250 0.649 1.0 B B10 1 0.795 0.750 0.851 1.0 B B11 1 0.205 0.250 0.149 1.0 O O12 1 0.866 0.082 0.589 1.0 O O13 1 0.866 0.582 0.911 1.0 O O14 1 0.147 0.750 0.673 1.0 O O15 1 0.657 0.250 0.045 1.0 O O16 1 0.134 0.082 0.089 1.0 O O17 1 0.676 0.750 0.740 1.0 O O18 1 0.134 0.918 0.411 1.0 O O19 1 0.324 0.250 0.260 1.0 O O20 1 0.657 0.750 0.455 1.0 O O21 1 0.853 0.750 0.173 1.0 O O22 1 0.343 0.250 0.545 1.0 O O23 1 0.134 0.582 0.411 1.0 O O24 1 0.324 0.750 0.240 1.0 O O25 1 0.866 0.418 0.589 1.0 O O26 1 0.147 0.250 0.827 1.0 O O27 1 0.676 0.250 0.760 1.0 O O28 1 0.134 0.418 0.089 1.0 O O29 1 0.343 0.750 0.955 1.0 O O30 1 0.866 0.918 0.911 1.0 O O31 1 0.853 0.250 0.327 1.0 [/CIF]

MgCe2Ti4O12

C2

monoclinic

MgCe2Ti4O12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. In the second Ti site, Ti(2) 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 distorted TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and a faceface with one Mg(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom.

MgCe2Ti4O12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. Both Mg(1)-O(2) bond lengths are 2.17 Å. Both Mg(1)-O(3) bond lengths are 2.11 Å. Both Mg(1)-O(4) bond lengths are 2.09 Å. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Ce(1)-O(1) bond lengths are 2.33 Å. Both Ce(1)-O(4) bond lengths are 2.69 Å. Both Ce(1)-O(5) bond lengths are 2.33 Å. Both Ce(1)-O(6) bond lengths are 2.71 Å. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Both Ce(2)-O(2) bond lengths are 2.38 Å. Both Ce(2)-O(3) bond lengths are 2.67 Å. Both Ce(2)-O(5) bond lengths are 2.72 Å. Both Ce(2)-O(6) bond lengths are 2.36 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. The Ti(1)-O(1) bond length is 1.91 Å. The Ti(1)-O(2) bond length is 2.17 Å. The Ti(1)-O(3) bond length is 1.95 Å. The Ti(1)-O(4) bond length is 1.92 Å. The Ti(1)-O(5) bond length is 2.02 Å. The Ti(1)-O(6) bond length is 2.06 Å. In the second Ti site, Ti(2) 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 distorted TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and a faceface with one Mg(1)O6 octahedra. The Ti(2)-O(1) bond length is 1.90 Å. The Ti(2)-O(2) bond length is 1.98 Å. The Ti(2)-O(3) bond length is 2.07 Å. The Ti(2)-O(4) bond length is 2.14 Å. The Ti(2)-O(5) bond length is 1.90 Å. The Ti(2)-O(6) bond length is 1.91 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom.

[CIF] data_Ce2MgTi4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.197 _cell_length_b 7.092 _cell_length_c 7.092 _cell_angle_alpha 76.943 _cell_angle_beta 71.292 _cell_angle_gamma 71.292 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2MgTi4O12 _chemical_formula_sum 'Ce2 Mg1 Ti4 O12' _cell_volume 232.278 _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 0.750 0.815 0.185 1.0 Ce Ce1 1 0.250 0.188 0.812 1.0 Mg Mg2 1 0.750 0.428 0.572 1.0 Ti Ti3 1 0.446 0.350 0.194 1.0 Ti Ti4 1 0.054 0.806 0.650 1.0 Ti Ti5 1 0.520 0.674 0.853 1.0 Ti Ti6 1 0.980 0.147 0.326 1.0 O O7 1 0.970 0.875 0.395 1.0 O O8 1 0.530 0.605 0.125 1.0 O O9 1 0.025 0.125 0.597 1.0 O O10 1 0.475 0.403 0.875 1.0 O O11 1 0.559 0.287 0.443 1.0 O O12 1 0.941 0.557 0.713 1.0 O O13 1 0.458 0.710 0.561 1.0 O O14 1 0.042 0.439 0.290 1.0 O O15 1 0.365 0.095 0.176 1.0 O O16 1 0.135 0.824 0.905 1.0 O O17 1 0.645 0.908 0.819 1.0 O O18 1 0.855 0.181 0.092 1.0 [/CIF]

YbLa(Mo3S4)4

P-1

triclinic

YbLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. Yb(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. La(1) is bonded in a body-centered cubic geometry to two equivalent S(2), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(6), one S(7), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the sixth Mo site, Mo(6) is bonded to one S(4), one S(5), one S(8), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Yb(1), one Mo(2), one Mo(3), and two equivalent Mo(5) atoms. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(1), one Mo(4), and two equivalent Mo(6) atoms. In the third S site, S(3) is bonded to one Yb(1), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom to form distorted SYbMo4 trigonal bipyramids that share a cornercorner with one S(3)YbMo4 trigonal bipyramid, a cornercorner with one S(6)YbMo4 trigonal bipyramid, an edgeedge with one S(4)LaMo4 trigonal bipyramid, and edges with two equivalent S(6)YbMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one La(1), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom to form distorted SLaMo4 trigonal bipyramids that share a cornercorner with one S(4)LaMo4 trigonal bipyramid, corners with two equivalent S(6)YbMo4 trigonal bipyramids, and an edgeedge with one S(3)YbMo4 trigonal bipyramid. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(6) atom. In the sixth S site, S(6) is bonded to one Yb(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom to form distorted SYbMo4 trigonal bipyramids that share a cornercorner with one S(3)YbMo4 trigonal bipyramid, a cornercorner with one S(6)YbMo4 trigonal bipyramid, corners with two equivalent S(4)LaMo4 trigonal bipyramids, and edges with two equivalent S(3)YbMo4 trigonal bipyramids. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Yb(1), one Mo(1), one Mo(3), and one Mo(5) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one La(1), one Mo(2), one Mo(4), and one Mo(6) atom.

YbLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. Yb(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. Both Yb(1)-S(1) bond lengths are 3.06 Å. Both Yb(1)-S(3) bond lengths are 3.07 Å. Both Yb(1)-S(6) bond lengths are 3.06 Å. Both Yb(1)-S(7) bond lengths are 2.78 Å. La(1) is bonded in a body-centered cubic geometry to two equivalent S(2), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. Both La(1)-S(2) bond lengths are 3.06 Å. Both La(1)-S(4) bond lengths are 3.07 Å. Both La(1)-S(5) bond lengths are 3.05 Å. Both La(1)-S(8) bond lengths are 2.81 Å. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(1)-S(2) bond length is 2.48 Å. The Mo(1)-S(3) bond length is 2.53 Å. The Mo(1)-S(4) bond length is 2.60 Å. The Mo(1)-S(5) bond length is 2.46 Å. The Mo(1)-S(7) bond length is 2.41 Å. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(2)-S(1) bond length is 2.47 Å. The Mo(2)-S(3) bond length is 2.59 Å. The Mo(2)-S(4) bond length is 2.54 Å. The Mo(2)-S(6) bond length is 2.45 Å. The Mo(2)-S(8) bond length is 2.40 Å. In the third Mo site, Mo(3) is bonded to one S(1), one S(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(3)-S(1) bond length is 2.45 Å. The Mo(3)-S(4) bond length is 2.48 Å. The Mo(3)-S(5) bond length is 2.55 Å. The Mo(3)-S(6) bond length is 2.61 Å. The Mo(3)-S(7) bond length is 2.42 Å. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(4)-S(2) bond length is 2.46 Å. The Mo(4)-S(3) bond length is 2.46 Å. The Mo(4)-S(5) bond length is 2.62 Å. The Mo(4)-S(6) bond length is 2.54 Å. The Mo(4)-S(8) bond length is 2.42 Å. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(6), one S(7), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(5)-S(3) bond length is 2.44 Å. The Mo(5)-S(6) bond length is 2.47 Å. The Mo(5)-S(7) bond length is 2.40 Å. There is one shorter (2.51 Å) and one longer (2.57 Å) Mo(5)-S(1) bond length. In the sixth Mo site, Mo(6) is bonded to one S(4), one S(5), one S(8), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(6)-S(4) bond length is 2.44 Å. The Mo(6)-S(5) bond length is 2.46 Å. The Mo(6)-S(8) bond length is 2.39 Å. There is one shorter (2.52 Å) and one longer (2.59 Å) Mo(6)-S(2) bond length. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Yb(1), one Mo(2), one Mo(3), and two equivalent Mo(5) atoms. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(1), one Mo(4), and two equivalent Mo(6) atoms. In the third S site, S(3) is bonded to one Yb(1), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom to form distorted SYbMo4 trigonal bipyramids that share a cornercorner with one S(3)YbMo4 trigonal bipyramid, a cornercorner with one S(6)YbMo4 trigonal bipyramid, an edgeedge with one S(4)LaMo4 trigonal bipyramid, and edges with two equivalent S(6)YbMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one La(1), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom to form distorted SLaMo4 trigonal bipyramids that share a cornercorner with one S(4)LaMo4 trigonal bipyramid, corners with two equivalent S(6)YbMo4 trigonal bipyramids, and an edgeedge with one S(3)YbMo4 trigonal bipyramid. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(6) atom. In the sixth S site, S(6) is bonded to one Yb(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom to form distorted SYbMo4 trigonal bipyramids that share a cornercorner with one S(3)YbMo4 trigonal bipyramid, a cornercorner with one S(6)YbMo4 trigonal bipyramid, corners with two equivalent S(4)LaMo4 trigonal bipyramids, and edges with two equivalent S(3)YbMo4 trigonal bipyramids. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Yb(1), one Mo(1), one Mo(3), and one Mo(5) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one La(1), one Mo(2), one Mo(4), and one Mo(6) atom.

[CIF] data_LaYb(Mo3S4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.529 _cell_length_b 6.537 _cell_length_c 13.163 _cell_angle_alpha 89.220 _cell_angle_beta 88.888 _cell_angle_gamma 88.946 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYb(Mo3S4)4 _chemical_formula_sum 'La1 Yb1 Mo12 S16' _cell_volume 561.494 _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 0.000 0.000 0.000 1.0 Yb Yb1 1 0.000 0.000 0.500 1.0 Mo Mo2 1 0.226 0.419 0.780 1.0 Mo Mo3 1 0.227 0.420 0.281 1.0 Mo Mo4 1 0.560 0.228 0.710 1.0 Mo Mo5 1 0.563 0.229 0.211 1.0 Mo Mo6 1 0.418 0.561 0.611 1.0 Mo Mo7 1 0.418 0.563 0.112 1.0 Mo Mo8 1 0.773 0.580 0.719 1.0 Mo Mo9 1 0.774 0.581 0.220 1.0 Mo Mo10 1 0.437 0.771 0.789 1.0 Mo Mo11 1 0.440 0.772 0.290 1.0 Mo Mo12 1 0.582 0.437 0.888 1.0 Mo Mo13 1 0.582 0.439 0.389 1.0 S S14 1 0.745 0.375 0.563 1.0 S S15 1 0.747 0.377 0.063 1.0 S S16 1 0.127 0.747 0.687 1.0 S S17 1 0.127 0.749 0.188 1.0 S S18 1 0.376 0.128 0.875 1.0 S S19 1 0.376 0.128 0.374 1.0 S S20 1 0.253 0.623 0.937 1.0 S S21 1 0.255 0.625 0.437 1.0 S S22 1 0.873 0.251 0.812 1.0 S S23 1 0.873 0.253 0.313 1.0 S S24 1 0.624 0.872 0.626 1.0 S S25 1 0.624 0.872 0.125 1.0 S S26 1 0.240 0.243 0.620 1.0 S S27 1 0.243 0.246 0.122 1.0 S S28 1 0.757 0.754 0.878 1.0 S S29 1 0.760 0.757 0.380 1.0 [/CIF]

Ac3Ti

I4/mmm

tetragonal

Ac3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ac sites. In the first Ac site, Ac(1) is bonded to four equivalent Ac(1), four equivalent Ac(2), and four equivalent Ti(1) atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with twelve equivalent Ac(1)Ac8Ti4 cuboctahedra, edges with eight equivalent Ac(1)Ac8Ti4 cuboctahedra, edges with eight equivalent Ac(2)Ac8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Ac12 cuboctahedra, faces with four equivalent Ac(2)Ac8Ti4 cuboctahedra, faces with four equivalent Ti(1)Ac12 cuboctahedra, and faces with ten equivalent Ac(1)Ac8Ti4 cuboctahedra. In the second Ac site, Ac(2) is bonded to eight equivalent Ac(1) and four equivalent Ti(1) atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with four equivalent Ac(2)Ac8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Ac12 cuboctahedra, edges with eight equivalent Ac(2)Ac8Ti4 cuboctahedra, edges with sixteen equivalent Ac(1)Ac8Ti4 cuboctahedra, faces with four equivalent Ac(2)Ac8Ti4 cuboctahedra, faces with six equivalent Ti(1)Ac12 cuboctahedra, and faces with eight equivalent Ac(1)Ac8Ti4 cuboctahedra. Ti(1) is bonded to four equivalent Ac(2) and eight equivalent Ac(1) atoms to form TiAc12 cuboctahedra that share corners with four equivalent Ti(1)Ac12 cuboctahedra, corners with eight equivalent Ac(2)Ac8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Ac12 cuboctahedra, edges with sixteen equivalent Ac(1)Ac8Ti4 cuboctahedra, faces with four equivalent Ti(1)Ac12 cuboctahedra, faces with six equivalent Ac(2)Ac8Ti4 cuboctahedra, and faces with eight equivalent Ac(1)Ac8Ti4 cuboctahedra.

Ac3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ac sites. In the first Ac site, Ac(1) is bonded to four equivalent Ac(1), four equivalent Ac(2), and four equivalent Ti(1) atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with twelve equivalent Ac(1)Ac8Ti4 cuboctahedra, edges with eight equivalent Ac(1)Ac8Ti4 cuboctahedra, edges with eight equivalent Ac(2)Ac8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Ac12 cuboctahedra, faces with four equivalent Ac(2)Ac8Ti4 cuboctahedra, faces with four equivalent Ti(1)Ac12 cuboctahedra, and faces with ten equivalent Ac(1)Ac8Ti4 cuboctahedra. All Ac(1)-Ac(1) bond lengths are 3.71 Å. All Ac(1)-Ac(2) bond lengths are 3.74 Å. All Ac(1)-Ti(1) bond lengths are 3.74 Å. In the second Ac site, Ac(2) is bonded to eight equivalent Ac(1) and four equivalent Ti(1) atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with four equivalent Ac(2)Ac8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Ac12 cuboctahedra, edges with eight equivalent Ac(2)Ac8Ti4 cuboctahedra, edges with sixteen equivalent Ac(1)Ac8Ti4 cuboctahedra, faces with four equivalent Ac(2)Ac8Ti4 cuboctahedra, faces with six equivalent Ti(1)Ac12 cuboctahedra, and faces with eight equivalent Ac(1)Ac8Ti4 cuboctahedra. All Ac(2)-Ti(1) bond lengths are 3.71 Å. Ti(1) is bonded to four equivalent Ac(2) and eight equivalent Ac(1) atoms to form TiAc12 cuboctahedra that share corners with four equivalent Ti(1)Ac12 cuboctahedra, corners with eight equivalent Ac(2)Ac8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Ac12 cuboctahedra, edges with sixteen equivalent Ac(1)Ac8Ti4 cuboctahedra, faces with four equivalent Ti(1)Ac12 cuboctahedra, faces with six equivalent Ac(2)Ac8Ti4 cuboctahedra, and faces with eight equivalent Ac(1)Ac8Ti4 cuboctahedra.

[CIF] data_Ac3Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.484 _cell_length_b 6.484 _cell_length_c 6.484 _cell_angle_alpha 132.205 _cell_angle_beta 132.205 _cell_angle_gamma 69.905 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ac3Ti _chemical_formula_sum 'Ac3 Ti1' _cell_volume 146.632 _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 Ac Ac0 1 0.750 0.250 0.500 1.0 Ac Ac1 1 0.250 0.750 0.500 1.0 Ac Ac2 1 0.500 0.500 0.000 1.0 Ti Ti3 1 0.000 0.000 0.000 1.0 [/CIF]

Cs2AuSbCl6

Fm-3m

cubic

Cs2AuSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Au(1)Cl6 octahedra, and faces with four equivalent Sb(1)Cl6 octahedra. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Sb(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent Cl(1) atoms to form SbCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Au(1), and one Sb(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4SbAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Cs2AuSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Au(1)Cl6 octahedra, and faces with four equivalent Sb(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.83 Å. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Sb(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Au(1)-Cl(1) bond lengths are 2.74 Å. Sb(1) is bonded to six equivalent Cl(1) atoms to form SbCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-Cl(1) bond lengths are 2.68 Å. Cl(1) is bonded to four equivalent Cs(1), one Au(1), and one Sb(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4SbAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Cs2SbAuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.652 _cell_length_b 7.652 _cell_length_c 7.652 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2SbAuCl6 _chemical_formula_sum 'Cs2 Sb1 Au1 Cl6' _cell_volume 316.834 _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 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Sb Sb2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 Cl Cl4 1 0.753 0.247 0.247 1.0 Cl Cl5 1 0.247 0.247 0.753 1.0 Cl Cl6 1 0.247 0.753 0.753 1.0 Cl Cl7 1 0.247 0.753 0.247 1.0 Cl Cl8 1 0.753 0.247 0.753 1.0 Cl Cl9 1 0.753 0.753 0.247 1.0 [/CIF]

KUCrO6

P2_1/c

monoclinic

KUCrO6 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), two equivalent O(3), three equivalent O(5), and three equivalent O(6) atoms. U(1) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Cr(1)O5 trigonal bipyramids, an edgeedge with one U(1)O7 pentagonal bipyramid, and edges with two equivalent Cr(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(2), one O(4), one O(6), and two equivalent O(1) atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, edges with two equivalent U(1)O7 pentagonal bipyramids, and an edgeedge with one Cr(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Cr(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one U(1), and two equivalent Cr(1) atoms. In the third O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent U(1), and one Cr(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one U(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent U(1) and one Cr(1) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to three equivalent K(1) and one U(1) atom.

KUCrO6 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), two equivalent O(3), three equivalent O(5), and three equivalent O(6) atoms. The K(1)-O(1) bond length is 3.15 Å. The K(1)-O(2) bond length is 3.15 Å. There is one shorter (2.76 Å) and one longer (2.95 Å) K(1)-O(3) bond length. There are a spread of K(1)-O(5) bond distances ranging from 3.25-3.34 Å. There are a spread of K(1)-O(6) bond distances ranging from 2.89-3.30 Å. U(1) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent Cr(1)O5 trigonal bipyramids, an edgeedge with one U(1)O7 pentagonal bipyramid, and edges with two equivalent Cr(1)O5 trigonal bipyramids. The U(1)-O(1) bond length is 2.39 Å. The U(1)-O(3) bond length is 1.84 Å. The U(1)-O(5) bond length is 1.84 Å. There is one shorter (2.36 Å) and one longer (2.37 Å) U(1)-O(2) bond length. There is one shorter (2.31 Å) and one longer (2.34 Å) U(1)-O(4) bond length. Cr(1) is bonded to one O(2), one O(4), one O(6), and two equivalent O(1) atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, edges with two equivalent U(1)O7 pentagonal bipyramids, and an edgeedge with one Cr(1)O5 trigonal bipyramid. The Cr(1)-O(2) bond length is 1.85 Å. The Cr(1)-O(4) bond length is 1.85 Å. The Cr(1)-O(6) bond length is 1.61 Å. There is one shorter (1.89 Å) and one longer (1.91 Å) Cr(1)-O(1) bond length. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Cr(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one U(1), and two equivalent Cr(1) atoms. In the third O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent U(1), and one Cr(1) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one U(1) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent U(1) and one Cr(1) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to three equivalent K(1) and one U(1) atom.

[CIF] data_KUCrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.417 _cell_length_b 6.851 _cell_length_c 10.548 _cell_angle_alpha 76.309 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KUCrO6 _chemical_formula_sum 'K4 U4 Cr4 O24' _cell_volume 590.935 _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 K K0 1 0.264 0.037 0.149 1.0 K K1 1 0.764 0.963 0.351 1.0 K K2 1 0.736 0.963 0.851 1.0 K K3 1 0.236 0.037 0.649 1.0 U U4 1 0.979 0.514 0.177 1.0 U U5 1 0.479 0.486 0.323 1.0 U U6 1 0.021 0.486 0.823 1.0 U U7 1 0.521 0.514 0.677 1.0 Cr Cr8 1 0.643 0.383 0.053 1.0 Cr Cr9 1 0.143 0.617 0.447 1.0 Cr Cr10 1 0.357 0.617 0.947 1.0 Cr Cr11 1 0.857 0.383 0.553 1.0 O O12 1 0.563 0.546 0.895 1.0 O O13 1 0.063 0.454 0.605 1.0 O O14 1 0.437 0.454 0.105 1.0 O O15 1 0.937 0.546 0.395 1.0 O O16 1 0.709 0.418 0.213 1.0 O O17 1 0.209 0.582 0.287 1.0 O O18 1 0.291 0.582 0.787 1.0 O O19 1 0.791 0.418 0.713 1.0 O O20 1 0.020 0.243 0.233 1.0 O O21 1 0.520 0.757 0.267 1.0 O O22 1 0.980 0.757 0.767 1.0 O O23 1 0.480 0.243 0.733 1.0 O O24 1 0.843 0.470 0.992 1.0 O O25 1 0.343 0.530 0.508 1.0 O O26 1 0.157 0.530 0.008 1.0 O O27 1 0.657 0.470 0.492 1.0 O O28 1 0.937 0.785 0.127 1.0 O O29 1 0.437 0.215 0.373 1.0 O O30 1 0.063 0.215 0.873 1.0 O O31 1 0.563 0.785 0.627 1.0 O O32 1 0.634 0.147 0.057 1.0 O O33 1 0.134 0.853 0.443 1.0 O O34 1 0.366 0.853 0.943 1.0 O O35 1 0.866 0.147 0.557 1.0 [/CIF]

U2FeAl20

I-42m

tetragonal

U2FeAl20 crystallizes in the tetragonal I-42m space group. U(1) is bonded in a 15-coordinate geometry to one Al(6), two equivalent Al(1), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(7), and four equivalent Al(2) atoms. Fe(1) is bonded in a distorted q6 geometry to two equivalent Al(8), four equivalent Al(3), and four equivalent Al(5) atoms. There are eight inequivalent Al sites. In the first Al site, Al(8) is bonded in a 10-coordinate geometry to two equivalent Fe(1), four equivalent Al(3), and four equivalent Al(5) atoms. In the second Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(5) atoms. In the third Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent U(1), one Al(1), one Al(2), one Al(4), one Al(6), one Al(7), two equivalent Al(3), and two equivalent Al(5) atoms. In the fourth Al site, Al(3) is bonded in a 10-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(3), one Al(7), one Al(8), two equivalent Al(2), and two equivalent Al(5) atoms. In the fifth Al site, Al(4) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(6) atoms. In the sixth Al site, Al(5) is bonded in a 1-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(4), one Al(8), two equivalent Al(2), and two equivalent Al(3) atoms. In the seventh Al site, Al(6) is bonded in a linear geometry to two equivalent U(1), four equivalent Al(2), and four equivalent Al(4) atoms. In the eighth Al site, Al(7) is bonded in a 8-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(7) atoms.

U2FeAl20 crystallizes in the tetragonal I-42m space group. U(1) is bonded in a 15-coordinate geometry to one Al(6), two equivalent Al(1), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(7), and four equivalent Al(2) atoms. The U(1)-Al(6) bond length is 2.90 Å. Both U(1)-Al(1) bond lengths are 2.98 Å. Both U(1)-Al(3) bond lengths are 2.89 Å. Both U(1)-Al(4) bond lengths are 3.24 Å. Both U(1)-Al(5) bond lengths are 2.91 Å. Both U(1)-Al(7) bond lengths are 3.27 Å. There are two shorter (3.32 Å) and two longer (3.38 Å) U(1)-Al(2) bond lengths. Fe(1) is bonded in a distorted q6 geometry to two equivalent Al(8), four equivalent Al(3), and four equivalent Al(5) atoms. Both Fe(1)-Al(8) bond lengths are 2.52 Å. All Fe(1)-Al(3) bond lengths are 2.48 Å. All Fe(1)-Al(5) bond lengths are 2.45 Å. There are eight inequivalent Al sites. In the first Al site, Al(8) is bonded in a 10-coordinate geometry to two equivalent Fe(1), four equivalent Al(3), and four equivalent Al(5) atoms. All Al(8)-Al(3) bond lengths are 2.62 Å. All Al(8)-Al(5) bond lengths are 2.65 Å. In the second Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(5) atoms. Both Al(1)-Al(2) bond lengths are 3.09 Å. Both Al(1)-Al(3) bond lengths are 2.78 Å. Both Al(1)-Al(5) bond lengths are 2.76 Å. In the third Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent U(1), one Al(1), one Al(2), one Al(4), one Al(6), one Al(7), two equivalent Al(3), and two equivalent Al(5) atoms. The Al(2)-Al(2) bond length is 2.62 Å. The Al(2)-Al(4) bond length is 2.90 Å. The Al(2)-Al(6) bond length is 3.19 Å. The Al(2)-Al(7) bond length is 3.02 Å. There is one shorter (2.79 Å) and one longer (2.95 Å) Al(2)-Al(3) bond length. There is one shorter (2.80 Å) and one longer (3.00 Å) Al(2)-Al(5) bond length. In the fourth Al site, Al(3) is bonded in a 10-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(3), one Al(7), one Al(8), two equivalent Al(2), and two equivalent Al(5) atoms. The Al(3)-Al(3) bond length is 2.82 Å. The Al(3)-Al(7) bond length is 2.75 Å. There is one shorter (2.70 Å) and one longer (2.87 Å) Al(3)-Al(5) bond length. In the fifth Al site, Al(4) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(6) atoms. Both Al(4)-Al(4) bond lengths are 2.73 Å. Both Al(4)-Al(5) bond lengths are 2.75 Å. Both Al(4)-Al(6) bond lengths are 3.12 Å. In the sixth Al site, Al(5) is bonded in a 1-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(4), one Al(8), two equivalent Al(2), and two equivalent Al(3) atoms. In the seventh Al site, Al(6) is bonded in a linear geometry to two equivalent U(1), four equivalent Al(2), and four equivalent Al(4) atoms. In the eighth Al site, Al(7) is bonded in a 8-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(7) atoms. Both Al(7)-Al(7) bond lengths are 2.70 Å.

[CIF] data_U2Al20Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.254 _cell_length_b 10.254 _cell_length_c 10.254 _cell_angle_alpha 103.988 _cell_angle_beta 103.988 _cell_angle_gamma 121.101 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Al20Fe _chemical_formula_sum 'U4 Al40 Fe2' _cell_volume 803.836 _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 0.586 0.586 0.675 1.0 U U1 1 0.414 0.089 0.000 1.0 U U2 1 0.089 0.414 0.000 1.0 U U3 1 0.911 0.911 0.325 1.0 Al Al4 1 0.751 0.225 0.000 1.0 Al Al5 1 0.493 0.346 0.326 1.0 Al Al6 1 0.042 0.449 0.270 1.0 Al Al7 1 0.500 0.653 0.153 1.0 Al Al8 1 0.833 0.507 0.853 1.0 Al Al9 1 0.736 0.323 0.268 1.0 Al Al10 1 0.743 0.743 0.000 1.0 Al Al11 1 0.346 0.493 0.326 1.0 Al Al12 1 0.264 0.532 0.587 1.0 Al Al13 1 0.849 0.000 0.849 1.0 Al Al14 1 0.821 0.551 0.593 1.0 Al Al15 1 0.323 0.736 0.268 1.0 Al Al16 1 0.772 0.179 0.730 1.0 Al Al17 1 0.249 0.249 0.474 1.0 Al Al18 1 0.980 0.654 0.147 1.0 Al Al19 1 0.257 0.257 0.000 1.0 Al Al20 1 0.151 0.000 0.151 1.0 Al Al21 1 0.020 0.167 0.674 1.0 Al Al22 1 0.225 0.751 0.000 1.0 Al Al23 1 0.179 0.772 0.730 1.0 Al Al24 1 0.347 0.500 0.847 1.0 Al Al25 1 0.000 0.849 0.849 1.0 Al Al26 1 0.228 0.958 0.407 1.0 Al Al27 1 0.551 0.821 0.593 1.0 Al Al28 1 0.677 0.945 0.413 1.0 Al Al29 1 0.507 0.833 0.853 1.0 Al Al30 1 0.532 0.264 0.587 1.0 Al Al31 1 0.750 0.250 0.500 1.0 Al Al32 1 0.945 0.677 0.413 1.0 Al Al33 1 0.167 0.020 0.674 1.0 Al Al34 1 0.653 0.500 0.153 1.0 Al Al35 1 0.000 0.151 0.151 1.0 Al Al36 1 0.775 0.775 0.526 1.0 Al Al37 1 0.468 0.055 0.732 1.0 Al Al38 1 0.500 0.347 0.847 1.0 Al Al39 1 0.654 0.980 0.147 1.0 Al Al40 1 0.055 0.468 0.732 1.0 Al Al41 1 0.958 0.228 0.407 1.0 Al Al42 1 0.449 0.042 0.270 1.0 Al Al43 1 0.250 0.750 0.500 1.0 Fe Fe44 1 0.000 0.500 0.500 1.0 Fe Fe45 1 0.500 0.000 0.500 1.0 [/CIF]

K2LiYBr6

Fm-3m

cubic

K2LiYBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent Br(1) atoms to form KBr12 cuboctahedra that share corners with twelve equivalent K(1)Br12 cuboctahedra, faces with six equivalent K(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Y(1)Br6 octahedra. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Y(1)Br6 octahedra and faces with eight equivalent K(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Y(1) is bonded to six equivalent Br(1) atoms to form YBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra and faces with eight equivalent K(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a linear geometry to four equivalent K(1), one Li(1), and one Y(1) atom.

K2LiYBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent Br(1) atoms to form KBr12 cuboctahedra that share corners with twelve equivalent K(1)Br12 cuboctahedra, faces with six equivalent K(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Y(1)Br6 octahedra. All K(1)-Br(1) bond lengths are 3.90 Å. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Y(1)Br6 octahedra and faces with eight equivalent K(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-Br(1) bond lengths are 2.73 Å. Y(1) is bonded to six equivalent Br(1) atoms to form YBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra and faces with eight equivalent K(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Y(1)-Br(1) bond lengths are 2.79 Å. Br(1) is bonded in a linear geometry to four equivalent K(1), one Li(1), and one Y(1) atom.

[CIF] data_K2LiYBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.797 _cell_length_b 7.797 _cell_length_c 7.797 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2LiYBr6 _chemical_formula_sum 'K2 Li1 Y1 Br6' _cell_volume 335.222 _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 Li Li2 1 0.500 0.500 0.500 1.0 Y Y3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.747 0.253 0.253 1.0 Br Br5 1 0.253 0.253 0.747 1.0 Br Br6 1 0.253 0.747 0.747 1.0 Br Br7 1 0.253 0.747 0.253 1.0 Br Br8 1 0.747 0.253 0.747 1.0 Br Br9 1 0.747 0.747 0.253 1.0 [/CIF]

ErAu2In

Fm-3m

cubic

ErAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Au(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent In(1) atoms. In(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms.

ErAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Er(1)-Au(1) bond lengths are 2.99 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent In(1) atoms. All Au(1)-In(1) bond lengths are 2.99 Å. In(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms.

[CIF] data_ErInAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.879 _cell_length_b 4.879 _cell_length_c 4.879 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErInAu2 _chemical_formula_sum 'Er1 In1 Au2' _cell_volume 82.100 _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 Er Er0 1 0.000 0.000 0.000 1.0 In In1 1 0.500 0.500 0.500 1.0 Au Au2 1 0.750 0.750 0.750 1.0 Au Au3 1 0.250 0.250 0.250 1.0 [/CIF]

TcZn7

Fm-3m

cubic

TcZn7 crystallizes in the cubic Fm-3m space group. Tc(1) is bonded to twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1) atoms to form TcZn12 cuboctahedra that share corners with twelve equivalent Tc(1)Zn12 cuboctahedra; edges with twenty-four Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with six equivalent Zn(2)Zn12 cuboctahedra; and faces with twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the second Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the third Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the fourth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the fifth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the sixth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the seventh Zn site, Zn(2) is bonded to twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1) atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent Zn(2)Zn12 cuboctahedra; edges with twenty-four Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with six equivalent Tc(1)Zn12 cuboctahedra; and faces with twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the eighth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the ninth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the tenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the eleventh Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the twelfth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the thirteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the fourteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the fifteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the sixteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the seventeenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the eighteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the nineteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the twentieth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the twenty-first Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the twenty-second Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the twenty-third Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the twenty-fourth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. In the twenty-fifth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra.

TcZn7 crystallizes in the cubic Fm-3m space group. Tc(1) is bonded to twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1) atoms to form TcZn12 cuboctahedra that share corners with twelve equivalent Tc(1)Zn12 cuboctahedra; edges with twenty-four Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with six equivalent Zn(2)Zn12 cuboctahedra; and faces with twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. All Tc(1)-Zn(1,1,1,1,1,1,1,1,1,1,1,1) bond lengths are 2.70 Å. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1,1,1,1,1) bond lengths are 2.70 Å. In the second Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1,1,1,1,1) bond lengths are 2.70 Å. In the third Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1,1,1,1,1) bond lengths are 2.70 Å. In the fourth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1,1,1) bond lengths are 2.70 Å. In the fifth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1,1) bond lengths are 2.70 Å. In the sixth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1,1) bond lengths are 2.70 Å. In the seventh Zn site, Zn(2) is bonded to twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1) atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent Zn(2)Zn12 cuboctahedra; edges with twenty-four Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with six equivalent Tc(1)Zn12 cuboctahedra; and faces with twelve Zn(1,1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. All Zn(2)-Zn(1,1,1,1,1,1,1,1) bond lengths are 2.70 Å. In the eighth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. All Zn(1)-Zn(1,1,1,1,1,1) bond lengths are 2.70 Å. In the ninth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. All Zn(1)-Zn(1,1,1,1,1,1) bond lengths are 2.70 Å. In the tenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1) bond lengths are 2.70 Å. In the eleventh Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1) bond lengths are 2.70 Å. In the twelfth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(1,1) bond lengths are 2.70 Å. In the thirteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(1,1) bond lengths are 2.70 Å. In the fourteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1) bond lengths are 2.70 Å. In the fifteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1) bond lengths are 2.70 Å. In the sixteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1,1,1) bond lengths are 2.70 Å. In the seventeenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1,1) bond lengths are 2.70 Å. In the eighteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1) bond lengths are 2.70 Å. In the nineteenth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. All Zn(1)-Zn(1,1,1) bond lengths are 2.70 Å. In the twentieth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. Both Zn(1)-Zn(1,1) bond lengths are 2.70 Å. In the twenty-first Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. Both Zn(1)-Zn(2) bond lengths are 2.70 Å. Both Zn(1)-Zn(1,1) bond lengths are 2.70 Å. In the twenty-second Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(1,1) bond lengths are 2.70 Å. In the twenty-third Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Zn(1,1) bond lengths are 2.70 Å. In the twenty-fourth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å. In the twenty-fifth Zn site, Zn(1) is bonded to two equivalent Tc(1); two equivalent Zn(2); and eight Zn(1,1,1,1,1,1,1,1) atoms to form ZnZn10Tc2 cuboctahedra that share corners with twelve Zn(1,1,1)Zn10Tc2 cuboctahedra; edges with four equivalent Tc(1)Zn12 cuboctahedra; edges with four equivalent Zn(2)Zn12 cuboctahedra; edges with sixteen Zn(1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra; faces with two equivalent Tc(1)Zn12 cuboctahedra; faces with two equivalent Zn(2)Zn12 cuboctahedra; and faces with fourteen Zn(1,1,1,1,1,1,1,1,1,1,1)Zn10Tc2 cuboctahedra. Both Zn(1)-Tc(1) bond lengths are 2.70 Å.

[CIF] data_Zn7Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.406 _cell_length_b 5.406 _cell_length_c 5.406 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn7Tc _chemical_formula_sum 'Zn7 Tc1' _cell_volume 111.741 _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 Zn Zn0 1 0.000 0.000 0.500 1.0 Zn Zn1 1 0.500 0.500 0.000 1.0 Zn Zn2 1 0.000 0.500 0.000 1.0 Zn Zn3 1 0.500 0.000 0.500 1.0 Zn Zn4 1 0.500 0.000 0.000 1.0 Zn Zn5 1 0.000 0.500 0.500 1.0 Zn Zn6 1 0.500 0.500 0.500 1.0 Tc Tc7 1 0.000 0.000 0.000 1.0 [/CIF]

Ca2ZrSi4O12

P2_1/m

monoclinic

Ca2ZrSi4O12 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CaO8 hexagonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Si(2)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Ca(1)O8 hexagonal bipyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(1)O8 hexagonal bipyramid, a cornercorner with one Zr(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 27°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 27-45°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Si(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(2), one Zr(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ca(2) and two equivalent Si(2) atoms.

Ca2ZrSi4O12 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CaO8 hexagonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Si(2)O4 tetrahedra. Both Ca(1)-O(1) bond lengths are 2.59 Å. Both Ca(1)-O(2) bond lengths are 2.32 Å. Both Ca(1)-O(4) bond lengths are 2.66 Å. Both Ca(1)-O(5) bond lengths are 2.58 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms. The Ca(2)-O(6) bond length is 2.38 Å. The Ca(2)-O(7) bond length is 2.83 Å. Both Ca(2)-O(2) bond lengths are 2.35 Å. Both Ca(2)-O(3) bond lengths are 2.42 Å. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Ca(1)O8 hexagonal bipyramids. Both Zr(1)-O(1) bond lengths are 2.07 Å. Both Zr(1)-O(3) bond lengths are 2.12 Å. Both Zr(1)-O(5) bond lengths are 2.08 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(1)O8 hexagonal bipyramid, a cornercorner with one Zr(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 27°. The Si(1)-O(2) bond length is 1.58 Å. The Si(1)-O(4) bond length is 1.63 Å. The Si(1)-O(5) bond length is 1.61 Å. The Si(1)-O(6) bond length is 1.67 Å. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and an edgeedge with one Ca(1)O8 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 27-45°. The Si(2)-O(1) bond length is 1.60 Å. The Si(2)-O(3) bond length is 1.61 Å. The Si(2)-O(4) bond length is 1.63 Å. The Si(2)-O(7) bond length is 1.64 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Si(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(2), one Zr(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ca(2) and two equivalent Si(2) atoms.

[CIF] data_Ca2Zr(SiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.707 _cell_length_b 5.328 _cell_length_c 7.426 _cell_angle_alpha 71.063 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Zr(SiO3)4 _chemical_formula_sum 'Ca4 Zr2 Si8 O24' _cell_volume 512.945 _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 Ca Ca0 1 0.000 0.000 0.500 1.0 Ca Ca1 1 0.250 0.165 0.186 1.0 Ca Ca2 1 0.750 0.835 0.814 1.0 Ca Ca3 1 0.500 0.000 0.500 1.0 Zr Zr4 1 0.500 0.000 0.000 1.0 Zr Zr5 1 0.000 0.000 0.000 1.0 Si Si6 1 0.640 0.432 0.616 1.0 Si Si7 1 0.862 0.433 0.181 1.0 Si Si8 1 0.860 0.432 0.616 1.0 Si Si9 1 0.138 0.567 0.819 1.0 Si Si10 1 0.140 0.568 0.384 1.0 Si Si11 1 0.638 0.433 0.181 1.0 Si Si12 1 0.362 0.567 0.819 1.0 Si Si13 1 0.360 0.568 0.384 1.0 O O14 1 0.067 0.793 0.843 1.0 O O15 1 0.867 0.727 0.621 1.0 O O16 1 0.881 0.733 0.045 1.0 O O17 1 0.125 0.596 0.595 1.0 O O18 1 0.936 0.214 0.743 1.0 O O19 1 0.750 0.307 0.689 1.0 O O20 1 0.875 0.404 0.405 1.0 O O21 1 0.250 0.693 0.311 1.0 O O22 1 0.367 0.273 0.379 1.0 O O23 1 0.750 0.370 0.135 1.0 O O24 1 0.250 0.630 0.865 1.0 O O25 1 0.625 0.404 0.405 1.0 O O26 1 0.119 0.267 0.955 1.0 O O27 1 0.433 0.793 0.843 1.0 O O28 1 0.064 0.786 0.257 1.0 O O29 1 0.933 0.207 0.157 1.0 O O30 1 0.564 0.214 0.743 1.0 O O31 1 0.619 0.733 0.045 1.0 O O32 1 0.633 0.727 0.621 1.0 O O33 1 0.375 0.596 0.595 1.0 O O34 1 0.133 0.273 0.379 1.0 O O35 1 0.436 0.786 0.257 1.0 O O36 1 0.381 0.267 0.955 1.0 O O37 1 0.567 0.207 0.157 1.0 [/CIF]

BaGdCl5

C2/c

monoclinic

BaGdCl5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and six equivalent Cl(3) atoms. Gd(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), and four equivalent Cl(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Gd(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Gd(1) atoms. In the third Cl site, Cl(3) is bonded to three equivalent Ba(1) and one Gd(1) atom to form a mixture of edge and corner-sharing ClBa3Gd tetrahedra.

BaGdCl5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and six equivalent Cl(3) atoms. Both Ba(1)-Cl(1) bond lengths are 3.55 Å. Both Ba(1)-Cl(2) bond lengths are 3.21 Å. There are a spread of Ba(1)-Cl(3) bond distances ranging from 3.21-3.31 Å. Gd(1) is bonded in a 8-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), and four equivalent Cl(2) atoms. Both Gd(1)-Cl(1) bond lengths are 2.94 Å. Both Gd(1)-Cl(3) bond lengths are 2.77 Å. There are two shorter (2.74 Å) and two longer (2.81 Å) Gd(1)-Cl(2) bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Gd(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Gd(1) atoms. In the third Cl site, Cl(3) is bonded to three equivalent Ba(1) and one Gd(1) atom to form a mixture of edge and corner-sharing ClBa3Gd tetrahedra.

[CIF] data_BaGdCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.543 _cell_length_b 6.873 _cell_length_c 10.070 _cell_angle_alpha 89.157 _cell_angle_beta 74.024 _cell_angle_gamma 86.935 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGdCl5 _chemical_formula_sum 'Ba2 Gd2 Cl10' _cell_volume 368.321 _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 0.328 0.250 0.344 1.0 Ba Ba1 1 0.672 0.750 0.656 1.0 Gd Gd2 1 0.077 0.250 0.846 1.0 Gd Gd3 1 0.923 0.750 0.154 1.0 Cl Cl4 1 0.627 0.250 0.746 1.0 Cl Cl5 1 0.373 0.750 0.254 1.0 Cl Cl6 1 0.276 0.903 0.935 1.0 Cl Cl7 1 0.789 0.597 0.935 1.0 Cl Cl8 1 0.819 0.002 0.377 1.0 Cl Cl9 1 0.804 0.498 0.377 1.0 Cl Cl10 1 0.181 0.998 0.623 1.0 Cl Cl11 1 0.196 0.502 0.623 1.0 Cl Cl12 1 0.211 0.403 0.065 1.0 Cl Cl13 1 0.724 0.097 0.065 1.0 [/CIF]

Ba4Sb2O9

P6_3/mmc

hexagonal

Ba4Sb2O9 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra and faces with six equivalent Sb(1)O6 octahedra. Sb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted SbO6 octahedra that share faces with three equivalent Ba(3)O12 cuboctahedra and a faceface with one Sb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Sb(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Sb(1) atoms to form a mixture of distorted face and corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 8-60°.

Ba4Sb2O9 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 2.84 Å. All Ba(1)-O(1) bond lengths are 3.04 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Ba(2)-O(1) bond lengths are 2.60 Å. In the third Ba site, Ba(3) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra and faces with six equivalent Sb(1)O6 octahedra. All Ba(3)-O(1) bond lengths are 2.96 Å. All Ba(3)-O(2) bond lengths are 3.03 Å. Sb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted SbO6 octahedra that share faces with three equivalent Ba(3)O12 cuboctahedra and a faceface with one Sb(1)O6 octahedra. All Sb(1)-O(1) bond lengths are 1.92 Å. All Sb(1)-O(2) bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Sb(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Sb(1) atoms to form a mixture of distorted face and corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 8-60°.

[CIF] data_Ba4Sb2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.045 _cell_length_b 6.045 _cell_length_c 16.925 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Sb2O9 _chemical_formula_sum 'Ba8 Sb4 O18' _cell_volume 535.575 _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 0.667 0.333 0.871 1.0 Ba Ba1 1 0.333 0.667 0.129 1.0 Ba Ba2 1 0.333 0.667 0.371 1.0 Ba Ba3 1 0.667 0.333 0.629 1.0 Ba Ba4 1 0.000 1.000 0.500 1.0 Ba Ba5 1 0.000 1.000 0.000 1.0 Ba Ba6 1 0.000 1.000 0.750 1.0 Ba Ba7 1 1.000 0.000 0.250 1.0 Sb Sb8 1 0.333 0.667 0.664 1.0 Sb Sb9 1 0.667 0.333 0.336 1.0 Sb Sb10 1 0.667 0.333 0.164 1.0 Sb Sb11 1 0.333 0.667 0.836 1.0 O O12 1 0.172 0.343 0.889 1.0 O O13 1 0.828 0.657 0.111 1.0 O O14 1 0.657 0.828 0.889 1.0 O O15 1 0.343 0.172 0.111 1.0 O O16 1 0.172 0.828 0.889 1.0 O O17 1 0.828 0.172 0.111 1.0 O O18 1 0.828 0.657 0.389 1.0 O O19 1 0.172 0.343 0.611 1.0 O O20 1 0.343 0.172 0.389 1.0 O O21 1 0.657 0.828 0.611 1.0 O O22 1 0.828 0.172 0.389 1.0 O O23 1 0.172 0.828 0.611 1.0 O O24 1 0.521 0.042 0.250 1.0 O O25 1 0.479 0.958 0.750 1.0 O O26 1 0.958 0.479 0.250 1.0 O O27 1 0.042 0.521 0.750 1.0 O O28 1 0.521 0.479 0.250 1.0 O O29 1 0.479 0.521 0.750 1.0 [/CIF]

InIn3(SnBr3)4

Fmm2

orthorhombic

InIn3(SnBr3)4 crystallizes in the orthorhombic Fmm2 space group. The structure consists of eight 7440-74-6 atoms inside a In3(SnBr3)4 framework. In the In3(SnBr3)4 framework, there are two inequivalent In sites. In the first In site, In(2) is bonded in a 2-coordinate geometry to one Br(1) and one Br(4) atom. In the second In site, In(3) is bonded in a 2-coordinate geometry to one Br(2) and one Br(5) atom. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Br(4), two equivalent Br(2), and four equivalent Br(8) atoms. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to one Br(3), two equivalent Br(2), and four equivalent Br(9) atoms. In the third Sn site, Sn(3) is bonded in a distorted square pyramidal geometry to one Br(5), two equivalent Br(6), and two equivalent Br(7) atoms. In the fourth Sn site, Sn(4) is bonded in a 8-coordinate geometry to two equivalent Br(6), two equivalent Br(7), two equivalent Br(8), and two equivalent Br(9) atoms. In the fifth Sn site, Sn(5) is bonded in a 4-coordinate geometry to one Br(1), one Br(3), and two equivalent Br(7) atoms. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one In(2) and one Sn(5) atom. In the second Br site, Br(2) is bonded to two equivalent In(3), one Sn(1), and one Sn(2) atom to form distorted edge-sharing BrIn2Sn2 tetrahedra. In the third Br site, Br(3) is bonded in a distorted T-shaped geometry to one Sn(2) and two equivalent Sn(5) atoms. In the fourth Br site, Br(4) is bonded in a T-shaped geometry to two equivalent In(2) and one Sn(1) atom. In the fifth Br site, Br(5) is bonded in a T-shaped geometry to two equivalent In(3) and one Sn(3) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Sn(3) and one Sn(4) atom. In the seventh Br site, Br(7) is bonded in a distorted T-shaped geometry to one Sn(3), one Sn(4), and one Sn(5) atom. In the eighth Br site, Br(8) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one Sn(4) atom. In the ninth Br site, Br(9) is bonded in a distorted linear geometry to one Sn(2) and one Sn(4) atom.

InIn3(SnBr3)4 crystallizes in the orthorhombic Fmm2 space group. The structure consists of eight 7440-74-6 atoms inside a In3(SnBr3)4 framework. In the In3(SnBr3)4 framework, there are two inequivalent In sites. In the first In site, In(2) is bonded in a 2-coordinate geometry to one Br(1) and one Br(4) atom. The In(2)-Br(1) bond length is 3.26 Å. The In(2)-Br(4) bond length is 3.01 Å. In the second In site, In(3) is bonded in a 2-coordinate geometry to one Br(2) and one Br(5) atom. The In(3)-Br(2) bond length is 3.17 Å. The In(3)-Br(5) bond length is 3.09 Å. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Br(4), two equivalent Br(2), and four equivalent Br(8) atoms. The Sn(1)-Br(4) bond length is 2.92 Å. Both Sn(1)-Br(2) bond lengths are 3.29 Å. All Sn(1)-Br(8) bond lengths are 3.13 Å. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to one Br(3), two equivalent Br(2), and four equivalent Br(9) atoms. The Sn(2)-Br(3) bond length is 3.25 Å. Both Sn(2)-Br(2) bond lengths are 2.98 Å. All Sn(2)-Br(9) bond lengths are 3.16 Å. In the third Sn site, Sn(3) is bonded in a distorted square pyramidal geometry to one Br(5), two equivalent Br(6), and two equivalent Br(7) atoms. The Sn(3)-Br(5) bond length is 2.77 Å. Both Sn(3)-Br(6) bond lengths are 3.06 Å. Both Sn(3)-Br(7) bond lengths are 3.17 Å. In the fourth Sn site, Sn(4) is bonded in a 8-coordinate geometry to two equivalent Br(6), two equivalent Br(7), two equivalent Br(8), and two equivalent Br(9) atoms. Both Sn(4)-Br(6) bond lengths are 3.19 Å. Both Sn(4)-Br(7) bond lengths are 3.25 Å. Both Sn(4)-Br(8) bond lengths are 3.20 Å. Both Sn(4)-Br(9) bond lengths are 3.19 Å. In the fifth Sn site, Sn(5) is bonded in a 4-coordinate geometry to one Br(1), one Br(3), and two equivalent Br(7) atoms. The Sn(5)-Br(1) bond length is 2.81 Å. The Sn(5)-Br(3) bond length is 2.81 Å. Both Sn(5)-Br(7) bond lengths are 3.20 Å. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one In(2) and one Sn(5) atom. In the second Br site, Br(2) is bonded to two equivalent In(3), one Sn(1), and one Sn(2) atom to form distorted edge-sharing BrIn2Sn2 tetrahedra. In the third Br site, Br(3) is bonded in a distorted T-shaped geometry to one Sn(2) and two equivalent Sn(5) atoms. In the fourth Br site, Br(4) is bonded in a T-shaped geometry to two equivalent In(2) and one Sn(1) atom. In the fifth Br site, Br(5) is bonded in a T-shaped geometry to two equivalent In(3) and one Sn(3) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Sn(3) and one Sn(4) atom. In the seventh Br site, Br(7) is bonded in a distorted T-shaped geometry to one Sn(3), one Sn(4), and one Sn(5) atom. In the eighth Br site, Br(8) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one Sn(4) atom. In the ninth Br site, Br(9) is bonded in a distorted linear geometry to one Sn(2) and one Sn(4) atom.

[CIF] data_InSnBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.550 _cell_length_b 12.063 _cell_length_c 11.935 _cell_angle_alpha 63.057 _cell_angle_beta 58.969 _cell_angle_gamma 57.974 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSnBr3 _chemical_formula_sum 'In8 Sn8 Br24' _cell_volume 1271.902 _cell_formula_units_Z 8 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 In In0 1 0.001 0.501 0.499 1.0 In In1 1 0.501 0.001 0.999 1.0 In In2 1 0.649 0.018 0.351 1.0 In In3 1 0.477 0.522 0.857 1.0 In In4 1 0.143 0.856 0.523 1.0 In In5 1 0.018 0.649 0.982 1.0 In In6 1 0.522 0.477 0.144 1.0 In In7 1 0.856 0.143 0.478 1.0 Sn Sn8 1 0.649 0.649 0.351 1.0 Sn Sn9 1 0.369 0.369 0.631 1.0 Sn Sn10 1 0.149 0.844 0.156 1.0 Sn Sn11 1 0.844 0.149 0.851 1.0 Sn Sn12 1 0.752 0.752 0.748 1.0 Sn Sn13 1 0.252 0.252 0.248 1.0 Sn Sn14 1 0.990 0.333 0.010 1.0 Sn Sn15 1 0.333 0.990 0.667 1.0 Br Br16 1 0.877 0.140 0.123 1.0 Br Br17 1 0.383 0.613 0.617 1.0 Br Br18 1 0.140 0.877 0.860 1.0 Br Br19 1 0.613 0.383 0.387 1.0 Br Br20 1 0.187 0.187 0.813 1.0 Br Br21 1 0.812 0.812 0.188 1.0 Br Br22 1 0.692 0.313 0.687 1.0 Br Br23 1 0.313 0.692 0.308 1.0 Br Br24 1 0.927 0.835 0.437 1.0 Br Br25 1 0.808 0.433 0.843 1.0 Br Br26 1 0.420 0.939 0.352 1.0 Br Br27 1 0.291 0.337 0.939 1.0 Br Br28 1 0.648 0.711 0.580 1.0 Br Br29 1 0.061 0.567 0.709 1.0 Br Br30 1 0.563 0.199 0.073 1.0 Br Br31 1 0.157 0.084 0.192 1.0 Br Br32 1 0.084 0.157 0.567 1.0 Br Br33 1 0.199 0.563 0.165 1.0 Br Br34 1 0.567 0.061 0.663 1.0 Br Br35 1 0.711 0.648 0.061 1.0 Br Br36 1 0.337 0.291 0.433 1.0 Br Br37 1 0.939 0.420 0.289 1.0 Br Br38 1 0.433 0.808 0.916 1.0 Br Br39 1 0.835 0.927 0.801 1.0 [/CIF]

LaP3

P6_3/mmc

hexagonal

LaP3 crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded to twelve equivalent P(1) atoms to form a mixture of distorted corner and face-sharing LaP12 cuboctahedra. P(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent P(1) atoms.

LaP3 crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded to twelve equivalent P(1) atoms to form a mixture of distorted corner and face-sharing LaP12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.35 Å) La(1)-P(1) bond lengths. P(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 2.39 Å.

[CIF] data_LaP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.845 _cell_length_b 5.845 _cell_length_c 5.392 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaP3 _chemical_formula_sum 'La2 P6' _cell_volume 159.560 _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 0.667 0.333 0.250 1.0 La La1 1 0.333 0.667 0.750 1.0 P P2 1 0.863 0.137 0.750 1.0 P P3 1 0.273 0.137 0.750 1.0 P P4 1 0.863 0.727 0.750 1.0 P P5 1 0.137 0.863 0.250 1.0 P P6 1 0.727 0.863 0.250 1.0 P P7 1 0.137 0.273 0.250 1.0 [/CIF]

NaY(MoO4)2

I-4

tetragonal

NaY(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. Na(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Y(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Y(1), and one Mo(2) atom.

NaY(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. Na(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Na(1)-O(1) bond lengths are 2.54 Å. All Na(1)-O(2) bond lengths are 2.50 Å. Y(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Y(1)-O(1) bond lengths are 2.40 Å. All Y(1)-O(2) bond lengths are 2.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All Mo(1)-O(1) bond lengths are 1.81 Å. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. All Mo(2)-O(2) bond lengths are 1.81 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Y(1), and one Mo(2) atom.

[CIF] data_NaY(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.281 _cell_length_b 5.281 _cell_length_c 6.832 _cell_angle_alpha 67.262 _cell_angle_beta 67.262 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaY(MoO4)2 _chemical_formula_sum 'Na1 Y1 Mo2 O8' _cell_volume 159.547 _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 0.375 0.625 0.250 1.0 Y Y1 1 0.625 0.375 0.750 1.0 Mo Mo2 1 0.875 0.125 0.250 1.0 Mo Mo3 1 0.125 0.875 0.750 1.0 O O4 1 0.720 0.356 0.071 1.0 O O5 1 0.209 0.072 0.071 1.0 O O6 1 0.368 0.201 0.587 1.0 O O7 1 0.045 0.712 0.587 1.0 O O8 1 0.288 0.632 0.913 1.0 O O9 1 0.799 0.955 0.913 1.0 O O10 1 0.644 0.791 0.429 1.0 O O11 1 0.928 0.280 0.429 1.0 [/CIF]

Nb9PO25

C2

monoclinic

Nb9PO25 crystallizes in the monoclinic C2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(5), one O(7), one O(9), and two equivalent O(1) atoms to form distorted 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(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and edges with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-32°. In the second Nb site, Nb(2) is bonded to one O(10), one O(4), one O(6), one O(8), and two equivalent O(2) atoms to form distorted 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, a cornercorner with one P(1)O4 tetrahedra, and edges with two equivalent Nb(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-32°. In the third Nb site, Nb(3) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(13) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth Nb site, Nb(4) is bonded to one O(1), one O(11), one O(4), one O(9), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 2-31°. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(12), one O(2), one O(3), and two equivalent O(8) atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 2-31°. P(1) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(4) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(5) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(5) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(4) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(5) atoms. In the ninth O site, O(9) is bonded in a linear geometry to one Nb(1) and one Nb(4) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(2) and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Nb(3) and one Nb(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to two equivalent Nb(3) atoms.

Nb9PO25 crystallizes in the monoclinic C2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(5), one O(7), one O(9), and two equivalent O(1) atoms to form distorted 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(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and edges with two equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-32°. The Nb(1)-O(3) bond length is 1.80 Å. The Nb(1)-O(5) bond length is 2.05 Å. The Nb(1)-O(7) bond length is 2.31 Å. The Nb(1)-O(9) bond length is 1.99 Å. There is one shorter (1.96 Å) and one longer (2.06 Å) Nb(1)-O(1) bond length. In the second Nb site, Nb(2) is bonded to one O(10), one O(4), one O(6), one O(8), and two equivalent O(2) atoms to form distorted 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, a cornercorner with one P(1)O4 tetrahedra, and edges with two equivalent Nb(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-32°. The Nb(2)-O(10) bond length is 1.99 Å. The Nb(2)-O(4) bond length is 1.80 Å. The Nb(2)-O(6) bond length is 2.05 Å. The Nb(2)-O(8) bond length is 2.31 Å. There is one shorter (1.96 Å) and one longer (2.06 Å) Nb(2)-O(2) bond length. In the third Nb site, Nb(3) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(13) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Nb(3)-O(11) bond lengths are 2.02 Å. Both Nb(3)-O(12) bond lengths are 2.02 Å. There is one shorter (1.82 Å) and one longer (2.05 Å) Nb(3)-O(13) bond length. In the fourth Nb site, Nb(4) is bonded to one O(1), one O(11), one O(4), one O(9), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 2-31°. The Nb(4)-O(1) bond length is 2.28 Å. The Nb(4)-O(11) bond length is 1.85 Å. The Nb(4)-O(4) bond length is 2.13 Å. The Nb(4)-O(9) bond length is 1.88 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) Nb(4)-O(7) bond length. In the fifth Nb site, Nb(5) is bonded to one O(10), one O(12), one O(2), one O(3), and two equivalent O(8) atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 2-31°. The Nb(5)-O(10) bond length is 1.88 Å. The Nb(5)-O(12) bond length is 1.85 Å. The Nb(5)-O(2) bond length is 2.28 Å. The Nb(5)-O(3) bond length is 2.13 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) Nb(5)-O(8) bond length. P(1) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both P(1)-O(5) bond lengths are 1.53 Å. Both P(1)-O(6) bond lengths are 1.53 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(4) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(5) and two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(5) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(4) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(5) atoms. In the ninth O site, O(9) is bonded in a linear geometry to one Nb(1) and one Nb(4) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(2) and one Nb(5) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Nb(3) and one Nb(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Nb(3) and one Nb(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to two equivalent Nb(3) atoms.

[CIF] data_Nb9PO25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.323 _cell_length_b 11.323 _cell_length_c 15.777 _cell_angle_alpha 45.835 _cell_angle_beta 45.835 _cell_angle_gamma 19.673 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb9PO25 _chemical_formula_sum 'Nb9 P1 O25' _cell_volume 481.533 _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 Nb Nb0 1 0.666 0.673 0.443 1.0 Nb Nb1 1 0.327 0.334 0.557 1.0 Nb Nb2 1 0.893 0.882 0.783 1.0 Nb Nb3 1 0.118 0.107 0.217 1.0 Nb Nb4 1 0.958 0.042 1.000 1.0 Nb Nb5 1 0.898 0.883 0.328 1.0 Nb Nb6 1 0.117 0.102 0.672 1.0 Nb Nb7 1 0.777 0.787 0.109 1.0 Nb Nb8 1 0.213 0.223 0.891 1.0 P P9 1 0.751 0.249 0.500 1.0 O O10 1 0.855 0.836 0.510 1.0 O O11 1 0.164 0.145 0.490 1.0 O O12 1 0.636 0.652 0.201 1.0 O O13 1 0.348 0.364 0.799 1.0 O O14 1 0.709 0.729 0.291 1.0 O O15 1 0.271 0.291 0.709 1.0 O O16 1 0.002 0.978 0.729 1.0 O O17 1 0.022 0.998 0.271 1.0 O O18 1 0.583 0.516 0.516 1.0 O O19 1 0.484 0.417 0.484 1.0 O O20 1 0.903 0.967 0.614 1.0 O O21 1 0.033 0.097 0.386 1.0 O O22 1 0.623 0.604 0.635 1.0 O O23 1 0.396 0.377 0.365 1.0 O O24 1 0.744 0.760 0.861 1.0 O O25 1 0.240 0.256 0.139 1.0 O O26 1 0.798 0.760 0.396 1.0 O O27 1 0.240 0.202 0.604 1.0 O O28 1 0.808 0.842 0.954 1.0 O O29 1 0.158 0.192 0.046 1.0 O O30 1 0.946 0.949 0.169 1.0 O O31 1 0.051 0.054 0.831 1.0 O O32 1 0.879 0.889 0.063 1.0 O O33 1 0.111 0.121 0.937 1.0 O O34 1 0.487 0.513 1.000 1.0 [/CIF]

Sr(C2N3)2

C2/c

monoclinic

Sr(C2N3)2 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent N(2), two equivalent N(3), and four equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. In the second C site, C(2) is bonded in a linear geometry to one N(2) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and one C(1) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one C(2) atom.

Sr(C2N3)2 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent N(2), two equivalent N(3), and four equivalent N(1) atoms. Both Sr(1)-N(2) bond lengths are 2.95 Å. Both Sr(1)-N(3) bond lengths are 2.63 Å. There are two shorter (2.69 Å) and two longer (2.78 Å) Sr(1)-N(1) bond lengths. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. The C(1)-N(1) bond length is 1.18 Å. The C(1)-N(2) bond length is 1.30 Å. In the second C site, C(2) is bonded in a linear geometry to one N(2) and one N(3) atom. The C(2)-N(2) bond length is 1.31 Å. The C(2)-N(3) bond length is 1.18 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and one C(1) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Sr(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one C(2) atom.

[CIF] data_Sr(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.260 _cell_length_b 7.260 _cell_length_c 8.343 _cell_angle_alpha 83.360 _cell_angle_beta 83.360 _cell_angle_gamma 51.735 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(C2N3)2 _chemical_formula_sum 'Sr2 C8 N12' _cell_volume 342.427 _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 0.092 0.908 0.750 1.0 Sr Sr1 1 0.908 0.092 0.250 1.0 C C2 1 0.532 0.293 0.909 1.0 C C3 1 0.707 0.468 0.591 1.0 C C4 1 0.301 0.246 0.313 1.0 C C5 1 0.754 0.699 0.187 1.0 C C6 1 0.699 0.754 0.687 1.0 C C7 1 0.246 0.301 0.813 1.0 C C8 1 0.293 0.532 0.409 1.0 C C9 1 0.468 0.707 0.091 1.0 N N10 1 0.796 0.285 0.536 1.0 N N11 1 0.715 0.204 0.964 1.0 N N12 1 0.407 0.330 0.346 1.0 N N13 1 0.670 0.593 0.154 1.0 N N14 1 0.593 0.670 0.654 1.0 N N15 1 0.330 0.407 0.846 1.0 N N16 1 0.220 0.159 0.278 1.0 N N17 1 0.841 0.780 0.222 1.0 N N18 1 0.780 0.841 0.722 1.0 N N19 1 0.159 0.220 0.778 1.0 N N20 1 0.204 0.715 0.464 1.0 N N21 1 0.285 0.796 0.036 1.0 [/CIF]

Li4Ti3V3Mn2O16

P1

triclinic

Li4Ti3V3Mn2O16 is Spinel-derived structured and 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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third V site, V(3) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one V(3), and one Mn(1) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Ti(2), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share a cornercorner with one O(7)LiTiMnV tetrahedra, a cornercorner with one O(8)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, an edgeedge with one O(7)LiTiMnV tetrahedra, and an edgeedge with one O(8)LiTiMnV tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ti(1), one Ti(2), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2Mn tetrahedra, corners with two equivalent O(7)LiTiMnV tetrahedra, and corners with two equivalent O(8)LiTiMnV tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(3), one V(2), and one V(3) atom to form distorted OLiTiV2 tetrahedra that share corners with two equivalent O(15)LiMnV2 tetrahedra, corners with two equivalent O(11)LiTiMnV tetrahedra, and corners with two equivalent O(12)LiTiMnV tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one V(2), and one Mn(1) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(1), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(8)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, an edgeedge with one O(2)LiTi2Mn tetrahedra, and an edgeedge with one O(8)LiTiMnV tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(2), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(7)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, an edgeedge with one O(2)LiTi2Mn tetrahedra, and an edgeedge with one O(7)LiTiMnV tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(3), and one Mn(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(3), one V(3), and one Mn(2) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(15)LiMnV2 tetrahedra, a cornercorner with one O(12)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, an edgeedge with one O(15)LiMnV2 tetrahedra, and an edgeedge with one O(12)LiTiMnV tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(3), one V(2), and one Mn(2) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(15)LiMnV2 tetrahedra, a cornercorner with one O(11)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, an edgeedge with one O(15)LiMnV2 tetrahedra, and an edgeedge with one O(11)LiTiMnV tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(3), one V(2), and one V(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one Mn(2) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one V(2), one V(3), and one Mn(2) atom to form distorted OLiMnV2 tetrahedra that share a cornercorner with one O(11)LiTiMnV tetrahedra, a cornercorner with one O(12)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, an edgeedge with one O(11)LiTiMnV tetrahedra, and an edgeedge with one O(12)LiTiMnV tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one Mn(2) atom.

Li4Ti3V3Mn2O16 is Spinel-derived structured and 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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. The Li(1)-O(11) bond length is 2.02 Å. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(15) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.11 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. The Li(2)-O(14) bond length is 1.95 Å. The Li(2)-O(16) bond length is 1.93 Å. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(9) bond length is 1.95 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Li(3)-O(1) bond length is 1.96 Å. The Li(3)-O(10) bond length is 1.93 Å. The Li(3)-O(4) bond length is 1.82 Å. The Li(3)-O(6) bond length is 1.92 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Ti(3)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. The Li(4)-O(13) bond length is 2.10 Å. The Li(4)-O(2) bond length is 1.99 Å. The Li(4)-O(7) bond length is 2.03 Å. The Li(4)-O(8) bond length is 2.00 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. The Ti(1)-O(14) bond length is 2.08 Å. The Ti(1)-O(2) bond length is 1.95 Å. The Ti(1)-O(3) bond length is 2.01 Å. The Ti(1)-O(4) bond length is 1.98 Å. The Ti(1)-O(7) bond length is 1.92 Å. The Ti(1)-O(9) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Ti(2)-O(16) bond length is 2.01 Å. The Ti(2)-O(2) bond length is 1.97 Å. The Ti(2)-O(3) bond length is 2.02 Å. The Ti(2)-O(4) bond length is 2.01 Å. The Ti(2)-O(8) bond length is 1.93 Å. The Ti(2)-O(9) bond length is 1.98 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Ti(3)-O(1) bond length is 2.06 Å. The Ti(3)-O(11) bond length is 1.98 Å. The Ti(3)-O(12) bond length is 1.91 Å. The Ti(3)-O(13) bond length is 2.00 Å. The Ti(3)-O(5) bond length is 1.98 Å. The Ti(3)-O(6) bond length is 2.00 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The V(1)-O(14) bond length is 1.88 Å. The V(1)-O(16) bond length is 1.97 Å. The V(1)-O(3) bond length is 2.04 Å. The V(1)-O(4) bond length is 2.01 Å. The V(1)-O(7) bond length is 1.95 Å. The V(1)-O(8) bond length is 2.02 Å. In the second V site, V(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The V(2)-O(10) bond length is 1.94 Å. The V(2)-O(12) bond length is 2.04 Å. The V(2)-O(13) bond length is 2.03 Å. The V(2)-O(15) bond length is 1.87 Å. The V(2)-O(5) bond length is 2.01 Å. The V(2)-O(6) bond length is 1.97 Å. In the third V site, V(3) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. The V(3)-O(1) bond length is 1.89 Å. The V(3)-O(10) bond length is 2.00 Å. The V(3)-O(11) bond length is 1.92 Å. The V(3)-O(13) bond length is 2.03 Å. The V(3)-O(15) bond length is 2.05 Å. The V(3)-O(5) bond length is 2.00 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-57°. The Mn(1)-O(1) bond length is 2.16 Å. The Mn(1)-O(10) bond length is 2.16 Å. The Mn(1)-O(2) bond length is 2.33 Å. The Mn(1)-O(6) bond length is 2.13 Å. The Mn(1)-O(7) bond length is 2.33 Å. The Mn(1)-O(8) bond length is 2.26 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and an edgeedge with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. The Mn(2)-O(11) bond length is 2.33 Å. The Mn(2)-O(12) bond length is 2.26 Å. The Mn(2)-O(14) bond length is 2.16 Å. The Mn(2)-O(15) bond length is 2.33 Å. The Mn(2)-O(16) bond length is 2.12 Å. The Mn(2)-O(9) bond length is 2.15 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one V(3), and one Mn(1) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), one Ti(2), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share a cornercorner with one O(7)LiTiMnV tetrahedra, a cornercorner with one O(8)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, an edgeedge with one O(7)LiTiMnV tetrahedra, and an edgeedge with one O(8)LiTiMnV tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one V(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ti(1), one Ti(2), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(2)LiTi2Mn tetrahedra, corners with two equivalent O(7)LiTiMnV tetrahedra, and corners with two equivalent O(8)LiTiMnV tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ti(3), one V(2), and one V(3) atom to form distorted OLiTiV2 tetrahedra that share corners with two equivalent O(15)LiMnV2 tetrahedra, corners with two equivalent O(11)LiTiMnV tetrahedra, and corners with two equivalent O(12)LiTiMnV tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(3), one V(2), and one Mn(1) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(1), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(8)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, an edgeedge with one O(2)LiTi2Mn tetrahedra, and an edgeedge with one O(8)LiTiMnV tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(2), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(2)LiTi2Mn tetrahedra, a cornercorner with one O(7)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2V tetrahedra, an edgeedge with one O(2)LiTi2Mn tetrahedra, and an edgeedge with one O(7)LiTiMnV tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(2), one V(3), and one Mn(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(3), one V(3), and one Mn(2) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(15)LiMnV2 tetrahedra, a cornercorner with one O(12)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, an edgeedge with one O(15)LiMnV2 tetrahedra, and an edgeedge with one O(12)LiTiMnV tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(3), one V(2), and one Mn(2) atom to form distorted OLiTiMnV tetrahedra that share a cornercorner with one O(15)LiMnV2 tetrahedra, a cornercorner with one O(11)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, an edgeedge with one O(15)LiMnV2 tetrahedra, and an edgeedge with one O(11)LiTiMnV tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(3), one V(2), and one V(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(1), and one Mn(2) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one V(2), one V(3), and one Mn(2) atom to form distorted OLiMnV2 tetrahedra that share a cornercorner with one O(11)LiTiMnV tetrahedra, a cornercorner with one O(12)LiTiMnV tetrahedra, corners with two equivalent O(5)LiTiV2 tetrahedra, an edgeedge with one O(11)LiTiMnV tetrahedra, and an edgeedge with one O(12)LiTiMnV tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one Mn(2) atom.

[CIF] data_Li4Ti3Mn2V3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.945 _cell_length_b 5.953 _cell_length_c 9.935 _cell_angle_alpha 90.356 _cell_angle_beta 90.148 _cell_angle_gamma 119.937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti3Mn2V3O16 _chemical_formula_sum 'Li4 Ti3 Mn2 V3 O16' _cell_volume 304.681 _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 0.329 0.107 1.0 Li Li1 1 0.997 0.003 0.003 1.0 Li Li2 1 0.996 0.998 0.501 1.0 Li Li3 1 0.332 0.664 0.607 1.0 Ti Ti4 1 0.338 0.166 0.781 1.0 Ti Ti5 1 0.833 0.662 0.783 1.0 Ti Ti6 1 0.173 0.830 0.281 1.0 Mn Mn7 1 0.672 0.337 0.503 1.0 Mn Mn8 1 0.338 0.673 0.003 1.0 V V9 1 0.835 0.171 0.789 1.0 V V10 1 0.663 0.822 0.285 1.0 V V11 1 0.167 0.332 0.288 1.0 O O12 1 0.310 0.167 0.392 1.0 O O13 1 0.511 0.482 0.676 1.0 O O14 1 0.662 0.337 0.895 1.0 O O15 1 1.000 0.001 0.685 1.0 O O16 1 0.002 0.996 0.186 1.0 O O17 1 0.850 0.688 0.392 1.0 O O18 1 0.522 0.036 0.677 1.0 O O19 1 0.967 0.488 0.673 1.0 O O20 1 0.156 0.849 0.892 1.0 O O21 1 0.835 0.143 0.389 1.0 O O22 1 0.037 0.504 0.176 1.0 O O23 1 0.477 0.967 0.173 1.0 O O24 1 0.332 0.669 0.395 1.0 O O25 1 0.143 0.312 0.891 1.0 O O26 1 0.498 0.527 0.175 1.0 O O27 1 0.688 0.846 0.892 1.0 [/CIF]

KFeS2O9

P2_1/m

monoclinic

KFeS2O9 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and three equivalent O(5) atoms. Fe(1) is bonded to one O(4), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second S site, S(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent K(1) and one S(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(1) atom.

KFeS2O9 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and three equivalent O(5) atoms. The K(1)-O(1) bond length is 2.82 Å. Both K(1)-O(2) bond lengths are 3.08 Å. Both K(1)-O(3) bond lengths are 2.92 Å. Both K(1)-O(6) bond lengths are 2.98 Å. There is one shorter (2.89 Å) and two longer (3.11 Å) K(1)-O(5) bond lengths. Fe(1) is bonded to one O(4), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-O(7) bond length is 2.08 Å. Both Fe(1)-O(3) bond lengths are 2.00 Å. Both Fe(1)-O(6) bond lengths are 2.05 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 40°. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(2) bond length is 1.46 Å. Both S(1)-O(3) bond lengths are 1.52 Å. In the second S site, S(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. The S(2)-O(4) bond length is 1.49 Å. The S(2)-O(5) bond length is 1.46 Å. Both S(2)-O(6) bond lengths are 1.50 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent K(1) and one S(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Fe(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(1) atom.

[CIF] data_KFeS2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.209 _cell_length_b 8.106 _cell_length_c 9.248 _cell_angle_alpha 77.146 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFeS2O9 _chemical_formula_sum 'K2 Fe2 S4 O18' _cell_volume 380.656 _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 0.250 0.424 0.217 1.0 K K1 1 0.750 0.576 0.783 1.0 Fe Fe2 1 0.250 0.912 0.226 1.0 Fe Fe3 1 0.750 0.088 0.774 1.0 S S4 1 0.250 0.332 0.654 1.0 S S5 1 0.750 0.668 0.346 1.0 S S6 1 0.250 0.846 0.882 1.0 S S7 1 0.750 0.154 0.118 1.0 O O8 1 0.250 0.261 0.520 1.0 O O9 1 0.750 0.739 0.480 1.0 O O10 1 0.250 0.517 0.624 1.0 O O11 1 0.750 0.483 0.376 1.0 O O12 1 0.017 0.270 0.749 1.0 O O13 1 0.517 0.730 0.251 1.0 O O14 1 0.983 0.730 0.251 1.0 O O15 1 0.483 0.270 0.749 1.0 O O16 1 0.250 0.937 0.005 1.0 O O17 1 0.750 0.063 0.995 1.0 O O18 1 0.250 0.662 0.934 1.0 O O19 1 0.750 0.338 0.066 1.0 O O20 1 0.016 0.900 0.788 1.0 O O21 1 0.516 0.100 0.212 1.0 O O22 1 0.984 0.100 0.212 1.0 O O23 1 0.484 0.900 0.788 1.0 O O24 1 0.250 0.893 0.454 1.0 O O25 1 0.750 0.107 0.546 1.0 [/CIF]

K2PdTe2

Immm

orthorhombic

K2PdTe2 crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 3-coordinate geometry to one Pd(1) and two equivalent Te(1) atoms. Pd(1) is bonded to two equivalent K(1) and four equivalent Te(1) atoms to form PdK2Te4 octahedra that share corners with four equivalent Te(1)K2Pd2 tetrahedra and edges with two equivalent Pd(1)K2Te4 octahedra. Te(1) is bonded to two equivalent K(1) and two equivalent Pd(1) atoms to form distorted TeK2Pd2 tetrahedra that share corners with two equivalent Pd(1)K2Te4 octahedra, corners with four equivalent Te(1)K2Pd2 tetrahedra, and edges with two equivalent Te(1)K2Pd2 tetrahedra. The corner-sharing octahedral tilt angles are 48°.

K2PdTe2 crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 3-coordinate geometry to one Pd(1) and two equivalent Te(1) atoms. The K(1)-Pd(1) bond length is 3.07 Å. Both K(1)-Te(1) bond lengths are 3.53 Å. Pd(1) is bonded to two equivalent K(1) and four equivalent Te(1) atoms to form PdK2Te4 octahedra that share corners with four equivalent Te(1)K2Pd2 tetrahedra and edges with two equivalent Pd(1)K2Te4 octahedra. All Pd(1)-Te(1) bond lengths are 2.67 Å. Te(1) is bonded to two equivalent K(1) and two equivalent Pd(1) atoms to form distorted TeK2Pd2 tetrahedra that share corners with two equivalent Pd(1)K2Te4 octahedra, corners with four equivalent Te(1)K2Pd2 tetrahedra, and edges with two equivalent Te(1)K2Pd2 tetrahedra. The corner-sharing octahedral tilt angles are 48°.

[CIF] data_K2Te2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.253 _cell_length_b 7.253 _cell_length_c 7.253 _cell_angle_alpha 147.221 _cell_angle_beta 106.546 _cell_angle_gamma 82.787 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Te2Pd _chemical_formula_sum 'K2 Te2 Pd1' _cell_volume 193.227 _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 0.718 0.718 0.000 1.0 K K1 1 0.282 0.282 0.000 1.0 Te Te2 1 0.802 0.500 0.302 1.0 Te Te3 1 0.198 0.500 0.698 1.0 Pd Pd4 1 0.000 0.000 0.000 1.0 [/CIF]

HoFe3(BO3)4

R32

trigonal

HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Ho(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 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(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ho(1), one Fe(1), and one B(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom.

HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Ho(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Ho(1)-O(1) bond lengths are 2.35 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. Both Fe(1)-O(1) bond lengths are 2.01 Å. Both Fe(1)-O(2) bond lengths are 2.05 Å. Both Fe(1)-O(3) bond lengths are 2.05 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 1.38 Å. Both B(1)-O(1) bond lengths are 1.39 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 1.38 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ho(1), one Fe(1), and one B(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom.

[CIF] data_HoFe3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.126 _cell_length_b 6.126 _cell_length_c 6.126 _cell_angle_alpha 103.963 _cell_angle_beta 103.963 _cell_angle_gamma 103.963 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoFe3(BO3)4 _chemical_formula_sum 'Ho1 Fe3 B4 O12' _cell_volume 205.244 _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 Ho Ho0 1 0.500 0.500 0.500 1.0 Fe Fe1 1 0.047 0.953 0.500 1.0 Fe Fe2 1 0.953 0.500 0.047 1.0 Fe Fe3 1 0.500 0.047 0.953 1.0 B B4 1 0.452 0.548 0.000 1.0 B B5 1 0.548 0.000 0.452 1.0 B B6 1 0.000 0.452 0.548 1.0 B B7 1 0.000 0.000 0.000 1.0 O O8 1 0.299 0.526 0.133 1.0 O O9 1 0.526 0.133 0.299 1.0 O O10 1 0.701 0.867 0.474 1.0 O O11 1 0.133 0.299 0.526 1.0 O O12 1 0.474 0.701 0.867 1.0 O O13 1 0.867 0.474 0.701 1.0 O O14 1 0.857 0.143 0.000 1.0 O O15 1 0.143 0.000 0.857 1.0 O O16 1 0.000 0.857 0.143 1.0 O O17 1 0.595 0.405 0.000 1.0 O O18 1 0.405 0.000 0.595 1.0 O O19 1 0.000 0.595 0.405 1.0 [/CIF]

Na3MgTaSi2SO12

Cc

monoclinic

Na3MgTaSi2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-37°. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Mg(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ta(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Si(2) atom to form distorted ONa3MgSi trigonal bipyramids that share a cornercorner with one O(12)Na2TaSi trigonal pyramid, an edgeedge with one O(12)Na2TaSi trigonal pyramid, and a faceface with one O(8)Na2MgSi trigonal pyramid. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Mg(1), and one Si(1) atom to form distorted ONa2MgSi trigonal pyramids that share corners with two equivalent O(12)Na2TaSi trigonal pyramids and a faceface with one O(7)Na3MgSi trigonal bipyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Mg(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ta(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Ta(1), and one Si(2) atom to form distorted ONa2TaSi trigonal pyramids that share a cornercorner with one O(7)Na3MgSi trigonal bipyramid, corners with two equivalent O(8)Na2MgSi trigonal pyramids, and an edgeedge with one O(7)Na3MgSi trigonal bipyramid.

Na3MgTaSi2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), one O(9), and two equivalent O(5) atoms. The Na(1)-O(1) bond length is 2.75 Å. The Na(1)-O(10) bond length is 2.91 Å. The Na(1)-O(11) bond length is 2.42 Å. The Na(1)-O(3) bond length is 2.75 Å. The Na(1)-O(7) bond length is 2.33 Å. The Na(1)-O(9) bond length is 2.54 Å. There is one shorter (2.77 Å) and one longer (2.85 Å) Na(1)-O(5) bond length. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(7), and one O(8) atom. The Na(2)-O(10) bond length is 2.56 Å. The Na(2)-O(12) bond length is 2.55 Å. The Na(2)-O(2) bond length is 2.44 Å. The Na(2)-O(4) bond length is 2.80 Å. The Na(2)-O(7) bond length is 2.40 Å. The Na(2)-O(8) bond length is 2.36 Å. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(3)-O(10) bond length is 2.79 Å. The Na(3)-O(11) bond length is 2.68 Å. The Na(3)-O(12) bond length is 2.56 Å. The Na(3)-O(7) bond length is 2.38 Å. The Na(3)-O(8) bond length is 2.37 Å. The Na(3)-O(9) bond length is 2.72 Å. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The Mg(1)-O(1) bond length is 2.28 Å. The Mg(1)-O(2) bond length is 1.96 Å. The Mg(1)-O(3) bond length is 1.91 Å. The Mg(1)-O(7) bond length is 2.08 Å. The Mg(1)-O(8) bond length is 2.00 Å. The Mg(1)-O(9) bond length is 2.29 Å. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The Ta(1)-O(10) bond length is 2.14 Å. The Ta(1)-O(11) bond length is 2.02 Å. The Ta(1)-O(12) bond length is 1.99 Å. The Ta(1)-O(4) bond length is 1.92 Å. The Ta(1)-O(5) bond length is 1.97 Å. The Ta(1)-O(6) bond length is 2.06 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. The Si(1)-O(11) bond length is 1.69 Å. The Si(1)-O(2) bond length is 1.59 Å. The Si(1)-O(5) bond length is 1.74 Å. The Si(1)-O(8) bond length is 1.59 Å. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-37°. The Si(2)-O(12) bond length is 1.69 Å. The Si(2)-O(3) bond length is 1.57 Å. The Si(2)-O(4) bond length is 1.71 Å. The Si(2)-O(7) bond length is 1.62 Å. S(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. The S(1)-O(1) bond length is 1.45 Å. The S(1)-O(10) bond length is 1.54 Å. The S(1)-O(6) bond length is 1.52 Å. The S(1)-O(9) bond length is 1.46 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Mg(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Ta(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Ta(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one S(1) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Si(2) atom to form distorted ONa3MgSi trigonal bipyramids that share a cornercorner with one O(12)Na2TaSi trigonal pyramid, an edgeedge with one O(12)Na2TaSi trigonal pyramid, and a faceface with one O(8)Na2MgSi trigonal pyramid. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Mg(1), and one Si(1) atom to form distorted ONa2MgSi trigonal pyramids that share corners with two equivalent O(12)Na2TaSi trigonal pyramids and a faceface with one O(7)Na3MgSi trigonal bipyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Mg(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ta(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Ta(1), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Ta(1), and one Si(2) atom to form distorted ONa2TaSi trigonal pyramids that share a cornercorner with one O(7)Na3MgSi trigonal bipyramid, corners with two equivalent O(8)Na2MgSi trigonal pyramids, and an edgeedge with one O(7)Na3MgSi trigonal bipyramid.

[CIF] data_Na3MgTaSi2SO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.018 _cell_length_b 9.018 _cell_length_c 9.081 _cell_angle_alpha 90.869 _cell_angle_beta 119.163 _cell_angle_gamma 119.605 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3MgTaSi2SO12 _chemical_formula_sum 'Na6 Mg2 Ta2 Si4 S2 O24' _cell_volume 527.826 _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 0.301 0.666 0.942 1.0 Mg Mg1 1 0.276 0.141 0.442 1.0 Na Na2 1 0.477 0.082 0.236 1.0 Na Na3 1 0.895 0.781 0.264 1.0 Na Na4 1 0.154 0.259 0.736 1.0 Na Na5 1 0.483 0.869 0.764 1.0 Na Na6 1 0.036 0.520 0.521 1.0 Na Na7 1 0.001 0.985 0.021 1.0 O O8 1 0.366 0.476 0.081 1.0 O O9 1 0.591 0.872 0.069 1.0 O O10 1 0.215 0.711 0.082 1.0 O O11 1 0.197 0.978 0.569 1.0 O O12 1 0.605 0.215 0.581 1.0 O O13 1 0.371 0.368 0.582 1.0 O O14 1 0.649 0.511 0.932 1.0 O O15 1 0.418 0.145 0.921 1.0 O O16 1 0.778 0.277 0.905 1.0 O O17 1 0.776 0.002 0.421 1.0 O O18 1 0.421 0.783 0.432 1.0 O O19 1 0.629 0.627 0.405 1.0 O O20 1 0.341 0.564 0.768 1.0 O O21 1 0.186 0.770 0.762 1.0 O O22 1 0.981 0.394 0.773 1.0 O O23 1 0.992 0.076 0.262 1.0 O O24 1 0.204 0.926 0.268 1.0 O O25 1 0.379 0.292 0.273 1.0 O O26 1 0.663 0.455 0.241 1.0 O O27 1 0.781 0.226 0.229 1.0 O O28 1 0.999 0.572 0.232 1.0 O O29 1 0.003 0.948 0.729 1.0 O O30 1 0.787 0.078 0.741 1.0 O O31 1 0.660 0.733 0.732 1.0 S S32 1 0.496 0.458 0.245 1.0 S S33 1 0.787 0.249 0.745 1.0 Si Si34 1 0.791 0.045 0.241 1.0 Si Si35 1 0.205 0.748 0.245 1.0 Si Si36 1 0.196 0.950 0.741 1.0 Si Si37 1 0.497 0.541 0.745 1.0 Ta Ta38 1 0.708 0.359 0.061 1.0 Ta Ta39 1 0.702 0.852 0.561 1.0 [/CIF]

Ba2CaWO6

C2/m

monoclinic

Ba2CaWO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Ca(1), and one W(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Ca(1), and one W(1) atom.

Ba2CaWO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. There are a spread of Ba(1)-O(2) bond distances ranging from 2.78-3.28 Å. There are a spread of Ba(1)-O(1) bond distances ranging from 2.88-3.17 Å. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Both Ca(1)-O(2) bond lengths are 2.32 Å. All Ca(1)-O(1) bond lengths are 2.32 Å. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Both W(1)-O(2) bond lengths are 1.96 Å. All W(1)-O(1) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Ca(1), and one W(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Ca(1), and one W(1) atom.

[CIF] data_Ba2CaWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.047 _cell_length_b 6.027 _cell_length_c 6.027 _cell_angle_alpha 59.909 _cell_angle_beta 59.821 _cell_angle_gamma 59.821 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CaWO6 _chemical_formula_sum 'Ba2 Ca1 W1 O6' _cell_volume 154.804 _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 Ba Ba0 1 0.252 0.750 0.750 1.0 Ba Ba1 1 0.748 0.250 0.250 1.0 Ca Ca2 1 0.500 1.000 0.000 1.0 W W3 1 0.000 0.500 0.500 1.0 O O4 1 0.750 0.752 0.292 1.0 O O5 1 0.250 0.708 0.248 1.0 O O6 1 0.250 0.248 0.708 1.0 O O7 1 0.750 0.292 0.752 1.0 O O8 1 0.186 0.271 0.271 1.0 O O9 1 0.814 0.729 0.729 1.0 [/CIF]

Be2Gd2GeO7

Cm

monoclinic

Be2Gd2GeO7 crystallizes in the monoclinic Cm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(3), one O(6), and one O(9) atom to form BeO4 tetrahedra that share a cornercorner with one Be(1)O4 tetrahedra and corners with two equivalent Ge(1)O4 tetrahedra. In the second Be site, Be(2) is bonded to one O(4), one O(7), and two equivalent O(2) atoms to form BeO4 tetrahedra that share a cornercorner with one Be(3)O4 tetrahedra and corners with two equivalent Ge(1)O4 tetrahedra. In the third Be site, Be(3) is bonded to one O(7), one O(8), and two equivalent O(5) atoms to form BeO4 tetrahedra that share a cornercorner with one Be(2)O4 tetrahedra and corners with two equivalent Ge(1)O4 tetrahedra. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(6), one O(8), two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms. In the third Gd site, Gd(3) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ge(1) is bonded to one O(2), one O(3), one O(5), and one O(9) atom to form GeO4 tetrahedra that share a cornercorner with one Be(2)O4 tetrahedra, a cornercorner with one Be(3)O4 tetrahedra, and corners with two equivalent Be(1)O4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Be(1), one Gd(1), one Gd(2), and one Gd(3) atom to form distorted OGd3Be tetrahedra that share a cornercorner with one O(6)Gd2Be2 tetrahedra, a cornercorner with one O(7)Gd2Be2 tetrahedra, corners with two equivalent O(4)Gd3Be tetrahedra, corners with two equivalent O(8)Gd3Be tetrahedra, an edgeedge with one O(6)Gd2Be2 tetrahedra, and an edgeedge with one O(1)Gd3Be tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Be(2), one Gd(1), one Gd(3), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Be(1), one Gd(1), one Gd(3), and one Ge(1) atom. In the fourth O site, O(4) is bonded to one Be(2), one Gd(3), and two equivalent Gd(1) atoms to form distorted OGd3Be tetrahedra that share a cornercorner with one O(6)Gd2Be2 tetrahedra, a cornercorner with one O(7)Gd2Be2 tetrahedra, corners with four equivalent O(1)Gd3Be tetrahedra, an edgeedge with one O(7)Gd2Be2 tetrahedra, and an edgeedge with one O(8)Gd3Be tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Be(3), one Gd(1), one Gd(2), and one Ge(1) atom. In the sixth O site, O(6) is bonded to two equivalent Be(1), one Gd(2), and one Gd(3) atom to form a mixture of distorted corner and edge-sharing OGd2Be2 tetrahedra. In the seventh O site, O(7) is bonded to one Be(2), one Be(3), and two equivalent Gd(1) atoms to form a mixture of distorted corner and edge-sharing OGd2Be2 tetrahedra. In the eighth O site, O(8) is bonded to one Be(3), one Gd(2), and two equivalent Gd(1) atoms to form distorted OGd3Be tetrahedra that share a cornercorner with one O(6)Gd2Be2 tetrahedra, a cornercorner with one O(7)Gd2Be2 tetrahedra, corners with four equivalent O(1)Gd3Be tetrahedra, an edgeedge with one O(7)Gd2Be2 tetrahedra, and an edgeedge with one O(4)Gd3Be tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Be(1), one Gd(1), one Gd(2), and one Ge(1) atom.

Be2Gd2GeO7 crystallizes in the monoclinic Cm space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(3), one O(6), and one O(9) atom to form BeO4 tetrahedra that share a cornercorner with one Be(1)O4 tetrahedra and corners with two equivalent Ge(1)O4 tetrahedra. The Be(1)-O(1) bond length is 1.59 Å. The Be(1)-O(3) bond length is 1.71 Å. The Be(1)-O(6) bond length is 1.58 Å. The Be(1)-O(9) bond length is 1.71 Å. In the second Be site, Be(2) is bonded to one O(4), one O(7), and two equivalent O(2) atoms to form BeO4 tetrahedra that share a cornercorner with one Be(3)O4 tetrahedra and corners with two equivalent Ge(1)O4 tetrahedra. The Be(2)-O(4) bond length is 1.59 Å. The Be(2)-O(7) bond length is 1.58 Å. Both Be(2)-O(2) bond lengths are 1.71 Å. In the third Be site, Be(3) is bonded to one O(7), one O(8), and two equivalent O(5) atoms to form BeO4 tetrahedra that share a cornercorner with one Be(2)O4 tetrahedra and corners with two equivalent Ge(1)O4 tetrahedra. The Be(3)-O(7) bond length is 1.58 Å. The Be(3)-O(8) bond length is 1.59 Å. Both Be(3)-O(5) bond lengths are 1.71 Å. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Gd(1)-O(1) bond length is 2.39 Å. The Gd(1)-O(2) bond length is 2.62 Å. The Gd(1)-O(3) bond length is 2.39 Å. The Gd(1)-O(4) bond length is 2.49 Å. The Gd(1)-O(5) bond length is 2.63 Å. The Gd(1)-O(7) bond length is 2.31 Å. The Gd(1)-O(8) bond length is 2.50 Å. The Gd(1)-O(9) bond length is 2.39 Å. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(6), one O(8), two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms. The Gd(2)-O(6) bond length is 2.30 Å. The Gd(2)-O(8) bond length is 2.39 Å. Both Gd(2)-O(1) bond lengths are 2.49 Å. Both Gd(2)-O(5) bond lengths are 2.39 Å. Both Gd(2)-O(9) bond lengths are 2.63 Å. In the third Gd site, Gd(3) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Gd(3)-O(4) bond length is 2.39 Å. The Gd(3)-O(6) bond length is 2.31 Å. Both Gd(3)-O(1) bond lengths are 2.50 Å. Both Gd(3)-O(2) bond lengths are 2.40 Å. Both Gd(3)-O(3) bond lengths are 2.63 Å. Ge(1) is bonded to one O(2), one O(3), one O(5), and one O(9) atom to form GeO4 tetrahedra that share a cornercorner with one Be(2)O4 tetrahedra, a cornercorner with one Be(3)O4 tetrahedra, and corners with two equivalent Be(1)O4 tetrahedra. The Ge(1)-O(2) bond length is 1.76 Å. The Ge(1)-O(3) bond length is 1.76 Å. The Ge(1)-O(5) bond length is 1.76 Å. The Ge(1)-O(9) bond length is 1.76 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Be(1), one Gd(1), one Gd(2), and one Gd(3) atom to form distorted OGd3Be tetrahedra that share a cornercorner with one O(6)Gd2Be2 tetrahedra, a cornercorner with one O(7)Gd2Be2 tetrahedra, corners with two equivalent O(4)Gd3Be tetrahedra, corners with two equivalent O(8)Gd3Be tetrahedra, an edgeedge with one O(6)Gd2Be2 tetrahedra, and an edgeedge with one O(1)Gd3Be tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Be(2), one Gd(1), one Gd(3), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Be(1), one Gd(1), one Gd(3), and one Ge(1) atom. In the fourth O site, O(4) is bonded to one Be(2), one Gd(3), and two equivalent Gd(1) atoms to form distorted OGd3Be tetrahedra that share a cornercorner with one O(6)Gd2Be2 tetrahedra, a cornercorner with one O(7)Gd2Be2 tetrahedra, corners with four equivalent O(1)Gd3Be tetrahedra, an edgeedge with one O(7)Gd2Be2 tetrahedra, and an edgeedge with one O(8)Gd3Be tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Be(3), one Gd(1), one Gd(2), and one Ge(1) atom. In the sixth O site, O(6) is bonded to two equivalent Be(1), one Gd(2), and one Gd(3) atom to form a mixture of distorted corner and edge-sharing OGd2Be2 tetrahedra. In the seventh O site, O(7) is bonded to one Be(2), one Be(3), and two equivalent Gd(1) atoms to form a mixture of distorted corner and edge-sharing OGd2Be2 tetrahedra. In the eighth O site, O(8) is bonded to one Be(3), one Gd(2), and two equivalent Gd(1) atoms to form distorted OGd3Be tetrahedra that share a cornercorner with one O(6)Gd2Be2 tetrahedra, a cornercorner with one O(7)Gd2Be2 tetrahedra, corners with four equivalent O(1)Gd3Be tetrahedra, an edgeedge with one O(7)Gd2Be2 tetrahedra, and an edgeedge with one O(4)Gd3Be tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Be(1), one Gd(1), one Gd(2), and one Ge(1) atom.

[CIF] data_Gd2Be2GeO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.868 _cell_length_b 7.519 _cell_length_c 7.515 _cell_angle_alpha 89.958 _cell_angle_beta 89.940 _cell_angle_gamma 90.063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Be2GeO7 _chemical_formula_sum 'Gd4 Be4 Ge2 O14' _cell_volume 275.094 _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 0.505 0.659 0.159 1.0 Gd Gd1 1 0.504 0.341 0.841 1.0 Gd Gd2 1 0.495 0.841 0.659 1.0 Gd Gd3 1 0.496 0.159 0.341 1.0 Be Be4 1 0.954 0.134 0.635 1.0 Be Be5 1 0.046 0.366 0.135 1.0 Be Be6 1 0.954 0.865 0.365 1.0 Be Be7 1 0.046 0.635 0.865 1.0 Ge Ge8 1 0.000 1.000 1.000 1.0 Ge Ge9 1 0.000 0.501 0.500 1.0 O O10 1 0.280 0.858 0.359 1.0 O O11 1 0.212 0.419 0.328 1.0 O O12 1 0.788 0.328 0.581 1.0 O O13 1 0.720 0.359 0.142 1.0 O O14 1 0.788 0.919 0.172 1.0 O O15 1 0.212 0.581 0.672 1.0 O O16 1 0.818 1.000 0.500 1.0 O O17 1 0.280 0.141 0.642 1.0 O O18 1 0.183 0.500 1.000 1.0 O O19 1 0.720 0.642 0.858 1.0 O O20 1 0.212 0.172 0.081 1.0 O O21 1 0.787 0.081 0.828 1.0 O O22 1 0.212 0.828 0.919 1.0 O O23 1 0.787 0.672 0.419 1.0 [/CIF]

SbF6TeI3

P2_1/c

monoclinic

SbF6TeI3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbF6 clusters and four TeI3 clusters. In each SbF6 cluster, Sb(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Sb(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Sb(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Sb(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Sb(1) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Sb(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Sb(1) atom. In each TeI3 cluster, Te(1) is bonded in a distorted trigonal non-coplanar geometry to one I(1), one I(2), and one I(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Te(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(1) atom. In the third I site, I(3) is bonded in a single-bond geometry to one Te(1) atom.

SbF6TeI3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbF6 clusters and four TeI3 clusters. In each SbF6 cluster, Sb(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. The Sb(1)-F(1) bond length is 1.94 Å. The Sb(1)-F(2) bond length is 1.93 Å. The Sb(1)-F(3) bond length is 1.93 Å. The Sb(1)-F(4) bond length is 1.93 Å. The Sb(1)-F(5) bond length is 1.92 Å. The Sb(1)-F(6) bond length is 1.91 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Sb(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Sb(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Sb(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Sb(1) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Sb(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Sb(1) atom. In each TeI3 cluster, Te(1) is bonded in a distorted trigonal non-coplanar geometry to one I(1), one I(2), and one I(3) atom. The Te(1)-I(1) bond length is 2.70 Å. The Te(1)-I(2) bond length is 2.71 Å. The Te(1)-I(3) bond length is 2.70 Å. There are three inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Te(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(1) atom. In the third I site, I(3) is bonded in a single-bond geometry to one Te(1) atom.

[CIF] data_SbTe(IF2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.910 _cell_length_b 8.707 _cell_length_c 13.423 _cell_angle_alpha 80.261 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbTe(IF2)3 _chemical_formula_sum 'Sb4 Te4 I12 F24' _cell_volume 1256.726 _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 Sb Sb0 1 0.224 0.684 0.422 1.0 Sb Sb1 1 0.776 0.316 0.578 1.0 Sb Sb2 1 0.276 0.684 0.922 1.0 Sb Sb3 1 0.724 0.316 0.078 1.0 Te Te4 1 0.324 0.318 0.196 1.0 Te Te5 1 0.824 0.682 0.304 1.0 Te Te6 1 0.176 0.318 0.696 1.0 Te Te7 1 0.676 0.682 0.804 1.0 I I8 1 0.047 0.221 0.866 1.0 I I9 1 0.336 0.065 0.103 1.0 I I10 1 0.953 0.779 0.134 1.0 I I11 1 0.164 0.065 0.603 1.0 I I12 1 0.590 0.720 0.238 1.0 I I13 1 0.453 0.221 0.366 1.0 I I14 1 0.836 0.935 0.397 1.0 I I15 1 0.547 0.779 0.634 1.0 I I16 1 0.910 0.720 0.738 1.0 I I17 1 0.664 0.935 0.897 1.0 I I18 1 0.090 0.280 0.262 1.0 I I19 1 0.410 0.280 0.762 1.0 F F20 1 0.938 0.389 0.607 1.0 F F21 1 0.239 0.480 0.997 1.0 F F22 1 0.838 0.260 0.454 1.0 F F23 1 0.215 0.619 0.801 1.0 F F24 1 0.438 0.611 0.893 1.0 F F25 1 0.384 0.757 0.451 1.0 F F26 1 0.785 0.381 0.199 1.0 F F27 1 0.683 0.114 0.150 1.0 F F28 1 0.715 0.381 0.699 1.0 F F29 1 0.761 0.520 0.003 1.0 F F30 1 0.116 0.757 0.951 1.0 F F31 1 0.317 0.886 0.850 1.0 F F32 1 0.162 0.740 0.546 1.0 F F33 1 0.062 0.611 0.393 1.0 F F34 1 0.285 0.619 0.301 1.0 F F35 1 0.338 0.740 0.046 1.0 F F36 1 0.817 0.114 0.650 1.0 F F37 1 0.562 0.389 0.107 1.0 F F38 1 0.261 0.480 0.497 1.0 F F39 1 0.183 0.886 0.350 1.0 F F40 1 0.739 0.520 0.503 1.0 F F41 1 0.662 0.260 0.954 1.0 F F42 1 0.616 0.243 0.549 1.0 F F43 1 0.884 0.243 0.049 1.0 [/CIF]

LiNbFeO4

C2

monoclinic

LiNbFeO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the second Nb site, Nb(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form NbO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the third Nb site, Nb(3) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), and two equivalent Fe(2) atoms. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Fe(2) atom. In the third O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Fe(1) atoms. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(3), and one Fe(2) atom. In the seventh O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Fe(1) atom. In the eighth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Nb(2), and one Fe(1) atom.

LiNbFeO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The Li(1)-O(2) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.23 Å. The Li(1)-O(5) bond length is 2.25 Å. The Li(1)-O(7) bond length is 2.26 Å. There is one shorter (2.13 Å) and one longer (2.24 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The Li(2)-O(2) bond length is 2.23 Å. The Li(2)-O(3) bond length is 2.11 Å. The Li(2)-O(6) bond length is 2.26 Å. The Li(2)-O(8) bond length is 2.25 Å. There is one shorter (2.13 Å) and one longer (2.23 Å) Li(2)-O(4) bond length. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. Both Nb(1)-O(3) bond lengths are 1.87 Å. Both Nb(1)-O(6) bond lengths are 1.91 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form NbO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Nb(2)-O(1) bond length is 1.87 Å. The Nb(2)-O(4) bond length is 1.89 Å. The Nb(2)-O(5) bond length is 1.90 Å. The Nb(2)-O(8) bond length is 1.89 Å. In the third Nb site, Nb(3) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form NbO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. Both Nb(3)-O(2) bond lengths are 1.88 Å. Both Nb(3)-O(7) bond lengths are 1.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share a cornercorner with one Nb(3)O4 tetrahedra, corners with two equivalent Nb(1)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The Fe(1)-O(3) bond length is 2.15 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 2.15 Å. The Fe(1)-O(7) bond length is 2.18 Å. There is one shorter (2.18 Å) and one longer (2.20 Å) Fe(1)-O(8) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form FeO6 octahedra that share a cornercorner with one Nb(1)O4 tetrahedra, corners with two equivalent Nb(3)O4 tetrahedra, corners with three equivalent Nb(2)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The Fe(2)-O(1) bond length is 2.13 Å. The Fe(2)-O(2) bond length is 2.11 Å. The Fe(2)-O(6) bond length is 2.18 Å. The Fe(2)-O(7) bond length is 2.18 Å. There is one shorter (2.17 Å) and one longer (2.18 Å) Fe(2)-O(5) bond length. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), and two equivalent Fe(2) atoms. In the second O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Fe(2) atom. In the third O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Fe(1) atoms. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(2), and one Fe(2) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(3), and one Fe(2) atom. In the seventh O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Nb(1), and one Fe(1) atom. In the eighth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Nb(2), and one Fe(1) atom.

[CIF] data_LiNbFeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.142 _cell_length_b 6.143 _cell_length_c 8.785 _cell_angle_alpha 89.933 _cell_angle_beta 90.072 _cell_angle_gamma 90.331 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbFeO4 _chemical_formula_sum 'Li4 Nb4 Fe4 O16' _cell_volume 331.472 _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 1.000 0.235 1.000 1.0 Li Li1 1 0.000 0.765 0.500 1.0 Li Li2 1 0.235 1.000 0.250 1.0 Li Li3 1 0.765 0.000 0.750 1.0 Nb Nb4 1 0.252 0.252 0.625 1.0 Nb Nb5 1 0.250 0.748 0.875 1.0 Nb Nb6 1 0.748 0.250 0.375 1.0 Nb Nb7 1 0.749 0.749 0.125 1.0 Fe Fe8 1 0.500 0.758 0.500 1.0 Fe Fe9 1 0.758 0.500 0.750 1.0 Fe Fe10 1 0.242 0.501 0.250 1.0 Fe Fe11 1 0.500 0.242 0.000 1.0 O O12 1 0.999 0.252 0.254 1.0 O O13 1 0.002 0.745 0.246 1.0 O O14 1 0.253 0.999 0.996 1.0 O O15 1 0.251 0.002 0.504 1.0 O O16 1 0.745 0.001 0.004 1.0 O O17 1 0.744 0.997 0.496 1.0 O O18 1 0.002 0.251 0.746 1.0 O O19 1 0.997 0.744 0.754 1.0 O O20 1 0.257 0.498 0.002 1.0 O O21 1 0.258 0.504 0.498 1.0 O O22 1 0.497 0.258 0.248 1.0 O O23 1 0.499 0.746 0.251 1.0 O O24 1 0.504 0.258 0.752 1.0 O O25 1 0.500 0.747 0.748 1.0 O O26 1 0.747 0.500 0.502 1.0 O O27 1 0.745 0.499 0.999 1.0 [/CIF]

ZnWO4

Cmce

orthorhombic

ZnWO4 crystallizes in the orthorhombic Cmce space group. W(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Zn(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent W(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent W(1) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded to two equivalent W(1) and two equivalent Zn(1) atoms to form a mixture of corner and edge-sharing OZn2W2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent W(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2W2 tetrahedra.

ZnWO4 crystallizes in the orthorhombic Cmce space group. W(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both W(1)-O(1) bond lengths are 2.06 Å. There is one shorter (1.91 Å) and one longer (2.26 Å) W(1)-O(2) bond length. Both W(1)-O(3) bond lengths are 2.10 Å. There is one shorter (2.09 Å) and one longer (2.22 Å) W(1)-O(4) bond length. Zn(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Zn(1)-O(1) bond length is 2.09 Å. Both Zn(1)-O(2) bond lengths are 2.43 Å. Both Zn(1)-O(3) bond lengths are 2.19 Å. Both Zn(1)-O(4) bond lengths are 2.17 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent W(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent W(1) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded to two equivalent W(1) and two equivalent Zn(1) atoms to form a mixture of corner and edge-sharing OZn2W2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent W(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2W2 tetrahedra.

[CIF] data_ZnWO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.733 _cell_length_b 6.733 _cell_length_c 5.394 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 109.703 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnWO4 _chemical_formula_sum 'Zn4 W4 O16' _cell_volume 230.225 _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 Zn Zn0 1 0.110 0.390 0.750 1.0 Zn Zn1 1 0.390 0.110 0.250 1.0 Zn Zn2 1 0.890 0.610 0.250 1.0 Zn Zn3 1 0.610 0.890 0.750 1.0 W W4 1 0.892 0.108 0.265 1.0 W W5 1 0.108 0.892 0.735 1.0 W W6 1 0.608 0.392 0.765 1.0 W W7 1 0.392 0.608 0.235 1.0 O O8 1 0.420 0.080 0.750 1.0 O O9 1 0.080 0.420 0.250 1.0 O O10 1 0.580 0.920 0.250 1.0 O O11 1 0.920 0.580 0.750 1.0 O O12 1 0.779 0.221 0.535 1.0 O O13 1 0.221 0.779 0.465 1.0 O O14 1 0.721 0.279 0.035 1.0 O O15 1 0.279 0.721 0.965 1.0 O O16 1 0.348 0.348 0.000 1.0 O O17 1 0.848 0.848 0.500 1.0 O O18 1 0.652 0.652 0.000 1.0 O O19 1 0.152 0.152 0.500 1.0 O O20 1 0.920 0.080 0.883 1.0 O O21 1 0.080 0.920 0.117 1.0 O O22 1 0.580 0.420 0.383 1.0 O O23 1 0.420 0.580 0.617 1.0 [/CIF]

MgCo4(Te2O5)4

P2

monoclinic

MgCo4(Te2O5)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a 2-coordinate geometry to two equivalent O(5) and two equivalent O(9) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted edge-sharing CoO6 pentagonal pyramids. In the third Co site, Co(3) is bonded to two equivalent O(10), two equivalent O(8), and two equivalent O(9) atoms to form distorted edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form distorted edge-sharing CoO6 pentagonal pyramids. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(7), and one O(9) atom. In the second Te site, Te(2) is bonded in a distorted see-saw-like geometry to one O(10), one O(2), one O(6), and one O(8) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one O(12), one O(3), one O(5), and one O(7) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one O(11), one O(4), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Te(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Co(1), one Co(2), and one Te(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one Te(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Te(1), and one Te(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(2), one Te(2), and one Te(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(4), one Te(1), and one Te(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(3), one Te(2), and one Te(4) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Co(3), one Co(4), and one Te(1) atom to form a mixture of distorted edge and corner-sharing OMgCo2Te tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Co(3), one Co(4), and one Te(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent Te(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent Te(3) atoms.

MgCo4(Te2O5)4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a 2-coordinate geometry to two equivalent O(5) and two equivalent O(9) atoms. Both Mg(1)-O(5) bond lengths are 2.55 Å. Both Mg(1)-O(9) bond lengths are 2.04 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CoO6 octahedra. Both Co(1)-O(3) bond lengths are 2.07 Å. Both Co(1)-O(4) bond lengths are 2.17 Å. Both Co(1)-O(5) bond lengths are 2.17 Å. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted edge-sharing CoO6 pentagonal pyramids. Both Co(2)-O(3) bond lengths are 2.08 Å. Both Co(2)-O(4) bond lengths are 2.29 Å. Both Co(2)-O(6) bond lengths are 2.15 Å. In the third Co site, Co(3) is bonded to two equivalent O(10), two equivalent O(8), and two equivalent O(9) atoms to form distorted edge-sharing CoO6 octahedra. Both Co(3)-O(10) bond lengths are 2.18 Å. Both Co(3)-O(8) bond lengths are 2.05 Å. Both Co(3)-O(9) bond lengths are 2.22 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form distorted edge-sharing CoO6 pentagonal pyramids. Both Co(4)-O(10) bond lengths are 2.19 Å. Both Co(4)-O(7) bond lengths are 2.14 Å. Both Co(4)-O(9) bond lengths are 2.22 Å. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(7), and one O(9) atom. The Te(1)-O(1) bond length is 2.06 Å. The Te(1)-O(5) bond length is 1.88 Å. The Te(1)-O(7) bond length is 2.27 Å. The Te(1)-O(9) bond length is 1.98 Å. In the second Te site, Te(2) is bonded in a distorted see-saw-like geometry to one O(10), one O(2), one O(6), and one O(8) atom. The Te(2)-O(10) bond length is 1.91 Å. The Te(2)-O(2) bond length is 2.03 Å. The Te(2)-O(6) bond length is 1.90 Å. The Te(2)-O(8) bond length is 2.39 Å. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one O(12), one O(3), one O(5), and one O(7) atom. The Te(3)-O(12) bond length is 2.05 Å. The Te(3)-O(3) bond length is 1.94 Å. The Te(3)-O(5) bond length is 2.68 Å. The Te(3)-O(7) bond length is 1.99 Å. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one O(11), one O(4), one O(6), and one O(8) atom. The Te(4)-O(11) bond length is 2.04 Å. The Te(4)-O(4) bond length is 1.87 Å. The Te(4)-O(6) bond length is 2.61 Å. The Te(4)-O(8) bond length is 1.92 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Te(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Co(1), one Co(2), and one Te(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one Te(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Te(1), and one Te(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(2), one Te(2), and one Te(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(4), one Te(1), and one Te(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(3), one Te(2), and one Te(4) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Co(3), one Co(4), and one Te(1) atom to form a mixture of distorted edge and corner-sharing OMgCo2Te tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Co(3), one Co(4), and one Te(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent Te(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent Te(3) atoms.

[CIF] data_MgCo4(Te2O5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.579 _cell_length_b 10.666 _cell_length_c 6.263 _cell_angle_alpha 90.000 _cell_angle_beta 92.150 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo4(Te2O5)4 _chemical_formula_sum 'Mg1 Co4 Te8 O20' _cell_volume 505.974 _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 0.500 0.305 0.250 1.0 Co Co1 1 0.000 0.069 0.250 1.0 Co Co2 1 0.000 0.947 0.750 1.0 Co Co3 1 0.500 0.575 0.250 1.0 Co Co4 1 0.500 0.434 0.750 1.0 Te Te5 1 0.138 0.345 0.494 1.0 Te Te6 1 0.139 0.657 0.986 1.0 Te Te7 1 0.343 0.133 0.960 1.0 Te Te8 1 0.367 0.848 0.482 1.0 Te Te9 1 0.657 0.133 0.540 1.0 Te Te10 1 0.633 0.848 0.018 1.0 Te Te11 1 0.861 0.657 0.514 1.0 Te Te12 1 0.862 0.345 0.006 1.0 O O13 1 0.000 0.435 0.250 1.0 O O14 1 0.000 0.566 0.750 1.0 O O15 1 0.093 0.092 0.946 1.0 O O16 1 0.153 0.935 0.442 1.0 O O17 1 0.201 0.208 0.324 1.0 O O18 1 0.191 0.803 0.825 1.0 O O19 1 0.315 0.283 0.775 1.0 O O20 1 0.309 0.706 0.305 1.0 O O21 1 0.364 0.428 0.431 1.0 O O22 1 0.351 0.563 0.947 1.0 O O23 1 0.500 0.938 0.250 1.0 O O24 1 0.500 0.042 0.750 1.0 O O25 1 0.636 0.428 0.069 1.0 O O26 1 0.649 0.563 0.553 1.0 O O27 1 0.685 0.283 0.725 1.0 O O28 1 0.691 0.706 0.195 1.0 O O29 1 0.799 0.208 0.176 1.0 O O30 1 0.809 0.803 0.675 1.0 O O31 1 0.907 0.092 0.554 1.0 O O32 1 0.847 0.935 0.058 1.0 [/CIF]

SmAgO2

P6_3/mmc

hexagonal

SmAgO2 crystallizes in the hexagonal P6_3/mmc space group. Sm(1) is bonded to six equivalent O(1) atoms to form distorted edge-sharing SmO6 octahedra. Ag(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded to three equivalent Sm(1) and one Ag(1) atom to form a mixture of corner and edge-sharing OSm3Ag tetrahedra.

SmAgO2 crystallizes in the hexagonal P6_3/mmc space group. Sm(1) is bonded to six equivalent O(1) atoms to form distorted edge-sharing SmO6 octahedra. All Sm(1)-O(1) bond lengths are 2.35 Å. Ag(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Ag(1)-O(1) bond lengths are 2.05 Å. O(1) is bonded to three equivalent Sm(1) and one Ag(1) atom to form a mixture of corner and edge-sharing OSm3Ag tetrahedra.

[CIF] data_SmAgO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.633 _cell_length_b 3.633 _cell_length_c 12.408 _cell_angle_alpha 90.001 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmAgO2 _chemical_formula_sum 'Sm2 Ag2 O4' _cell_volume 141.822 _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 Sm Sm0 1 0.000 0.000 1.000 1.0 Sm Sm1 1 1.000 0.000 0.500 1.0 Ag Ag2 1 0.333 0.667 0.250 1.0 Ag Ag3 1 0.667 0.333 0.750 1.0 O O4 1 0.333 0.667 0.085 1.0 O O5 1 0.333 0.667 0.415 1.0 O O6 1 0.667 0.333 0.585 1.0 O O7 1 0.667 0.333 0.915 1.0 [/CIF]

NbOs3

P-6m2

hexagonal

NbOs3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Nb(1) is bonded to six equivalent Nb(1) and six equivalent Os(2) atoms to form NbNb6Os6 cuboctahedra that share corners with six equivalent Nb(1)Nb6Os6 cuboctahedra, corners with twelve equivalent Os(1)Os12 cuboctahedra, edges with six equivalent Nb(1)Nb6Os6 cuboctahedra, edges with twelve equivalent Os(2)Nb3Os9 cuboctahedra, faces with two equivalent Os(1)Os12 cuboctahedra, faces with six equivalent Nb(1)Nb6Os6 cuboctahedra, and faces with twelve equivalent Os(2)Nb3Os9 cuboctahedra. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to six equivalent Os(1) and six equivalent Os(2) atoms to form OsOs12 cuboctahedra that share corners with six equivalent Os(1)Os12 cuboctahedra, corners with twelve equivalent Nb(1)Nb6Os6 cuboctahedra, edges with six equivalent Os(1)Os12 cuboctahedra, edges with twelve equivalent Os(2)Nb3Os9 cuboctahedra, faces with two equivalent Nb(1)Nb6Os6 cuboctahedra, faces with six equivalent Os(1)Os12 cuboctahedra, and faces with twelve equivalent Os(2)Nb3Os9 cuboctahedra. In the second Os site, Os(2) is bonded to three equivalent Nb(1), three equivalent Os(1), and six equivalent Os(2) atoms to form OsNb3Os9 cuboctahedra that share corners with eighteen equivalent Os(2)Nb3Os9 cuboctahedra, edges with six equivalent Nb(1)Nb6Os6 cuboctahedra, edges with six equivalent Os(2)Nb3Os9 cuboctahedra, edges with six equivalent Os(1)Os12 cuboctahedra, faces with six equivalent Nb(1)Nb6Os6 cuboctahedra, faces with six equivalent Os(1)Os12 cuboctahedra, and faces with eight equivalent Os(2)Nb3Os9 cuboctahedra.

NbOs3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Nb(1) is bonded to six equivalent Nb(1) and six equivalent Os(2) atoms to form NbNb6Os6 cuboctahedra that share corners with six equivalent Nb(1)Nb6Os6 cuboctahedra, corners with twelve equivalent Os(1)Os12 cuboctahedra, edges with six equivalent Nb(1)Nb6Os6 cuboctahedra, edges with twelve equivalent Os(2)Nb3Os9 cuboctahedra, faces with two equivalent Os(1)Os12 cuboctahedra, faces with six equivalent Nb(1)Nb6Os6 cuboctahedra, and faces with twelve equivalent Os(2)Nb3Os9 cuboctahedra. All Nb(1)-Nb(1) bond lengths are 2.78 Å. All Nb(1)-Os(2) bond lengths are 2.91 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to six equivalent Os(1) and six equivalent Os(2) atoms to form OsOs12 cuboctahedra that share corners with six equivalent Os(1)Os12 cuboctahedra, corners with twelve equivalent Nb(1)Nb6Os6 cuboctahedra, edges with six equivalent Os(1)Os12 cuboctahedra, edges with twelve equivalent Os(2)Nb3Os9 cuboctahedra, faces with two equivalent Nb(1)Nb6Os6 cuboctahedra, faces with six equivalent Os(1)Os12 cuboctahedra, and faces with twelve equivalent Os(2)Nb3Os9 cuboctahedra. All Os(1)-Os(1) bond lengths are 2.78 Å. All Os(1)-Os(2) bond lengths are 2.67 Å. In the second Os site, Os(2) is bonded to three equivalent Nb(1), three equivalent Os(1), and six equivalent Os(2) atoms to form OsNb3Os9 cuboctahedra that share corners with eighteen equivalent Os(2)Nb3Os9 cuboctahedra, edges with six equivalent Nb(1)Nb6Os6 cuboctahedra, edges with six equivalent Os(2)Nb3Os9 cuboctahedra, edges with six equivalent Os(1)Os12 cuboctahedra, faces with six equivalent Nb(1)Nb6Os6 cuboctahedra, faces with six equivalent Os(1)Os12 cuboctahedra, and faces with eight equivalent Os(2)Nb3Os9 cuboctahedra. All Os(2)-Os(2) bond lengths are 2.78 Å.

[CIF] data_NbOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.781 _cell_length_b 2.781 _cell_length_c 9.123 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOs3 _chemical_formula_sum 'Nb1 Os3' _cell_volume 61.102 _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 Nb Nb0 1 0.667 0.333 0.000 1.0 Os Os1 1 0.667 0.333 0.500 1.0 Os Os2 1 0.333 0.667 0.266 1.0 Os Os3 1 0.333 0.667 0.734 1.0 [/CIF]

Li2Mn3(PO4)3

C2

monoclinic

Li2Mn3(PO4)3 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(12) and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(8) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(2), one O(3), and one O(8) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the third P site, P(3) is bonded to two equivalent O(6) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-43°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Mn(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom.

Li2Mn3(PO4)3 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(12) and two equivalent O(7) atoms. Both Li(1)-O(12) bond lengths are 2.14 Å. Both Li(1)-O(7) bond lengths are 2.08 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(8) atoms. Both Li(2)-O(1) bond lengths are 2.25 Å. Both Li(2)-O(8) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(2), one O(3), and one O(8) atom. The Li(3)-O(10) bond length is 2.20 Å. The Li(3)-O(11) bond length is 2.11 Å. The Li(3)-O(2) bond length is 2.31 Å. The Li(3)-O(3) bond length is 2.34 Å. The Li(3)-O(8) bond length is 2.57 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a faceface with one Mn(2)O6 octahedra. The Mn(1)-O(10) bond length is 2.21 Å. The Mn(1)-O(11) bond length is 2.26 Å. The Mn(1)-O(4) bond length is 2.27 Å. The Mn(1)-O(5) bond length is 2.15 Å. The Mn(1)-O(7) bond length is 2.24 Å. The Mn(1)-O(8) bond length is 2.27 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. The Mn(2)-O(12) bond length is 2.11 Å. The Mn(2)-O(4) bond length is 1.99 Å. The Mn(2)-O(5) bond length is 2.15 Å. The Mn(2)-O(6) bond length is 1.93 Å. The Mn(2)-O(7) bond length is 2.14 Å. The Mn(2)-O(9) bond length is 2.00 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), and one O(8) atom. The Mn(3)-O(1) bond length is 2.10 Å. The Mn(3)-O(10) bond length is 2.25 Å. The Mn(3)-O(11) bond length is 2.29 Å. The Mn(3)-O(2) bond length is 2.06 Å. The Mn(3)-O(3) bond length is 2.10 Å. The Mn(3)-O(8) bond length is 2.36 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.59 Å. The P(1)-O(5) bond length is 1.54 Å. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. Both P(2)-O(2) bond lengths are 1.53 Å. Both P(2)-O(7) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to two equivalent O(6) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. Both P(3)-O(6) bond lengths are 1.53 Å. Both P(3)-O(8) bond lengths are 1.57 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-43°. The P(4)-O(10) bond length is 1.58 Å. The P(4)-O(11) bond length is 1.58 Å. The P(4)-O(12) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Mn(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom.

[CIF] data_Li2Mn3(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.607 _cell_length_b 8.607 _cell_length_c 8.534 _cell_angle_alpha 63.767 _cell_angle_beta 63.767 _cell_angle_gamma 62.555 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mn3(PO4)3 _chemical_formula_sum 'Li4 Mn6 P6 O24' _cell_volume 480.226 _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 0.356 0.644 0.500 1.0 Li Li1 1 0.659 0.341 0.000 1.0 Li Li2 1 0.246 0.152 0.601 1.0 Li Li3 1 0.848 0.754 0.399 1.0 Mn Mn4 1 0.498 0.010 0.242 1.0 Mn Mn5 1 0.150 0.644 0.896 1.0 Mn Mn6 1 0.653 0.156 0.406 1.0 Mn Mn7 1 0.990 0.502 0.758 1.0 Mn Mn8 1 0.356 0.850 0.104 1.0 Mn Mn9 1 0.844 0.347 0.594 1.0 P P10 1 0.749 0.560 0.183 1.0 P P11 1 0.440 0.251 0.817 1.0 P P12 1 0.060 0.940 0.500 1.0 P P13 1 0.963 0.037 0.000 1.0 P P14 1 0.544 0.749 0.694 1.0 P P15 1 0.251 0.456 0.306 1.0 O O16 1 0.598 0.307 0.789 1.0 O O17 1 0.028 0.094 0.566 1.0 O O18 1 0.804 0.537 0.343 1.0 O O19 1 0.582 0.748 0.177 1.0 O O20 1 0.693 0.402 0.211 1.0 O O21 1 0.901 0.583 0.997 1.0 O O22 1 0.417 0.099 0.003 1.0 O O23 1 0.252 0.418 0.823 1.0 O O24 1 0.113 0.993 0.077 1.0 O O25 1 0.083 0.745 0.647 1.0 O O26 1 0.768 0.057 0.147 1.0 O O27 1 0.490 0.813 0.856 1.0 O O28 1 0.463 0.196 0.657 1.0 O O29 1 0.255 0.917 0.353 1.0 O O30 1 0.943 0.232 0.853 1.0 O O31 1 0.906 0.972 0.434 1.0 O O32 1 0.739 0.597 0.683 1.0 O O33 1 0.571 0.903 0.504 1.0 O O34 1 0.097 0.429 0.496 1.0 O O35 1 0.317 0.600 0.293 1.0 O O36 1 0.403 0.261 0.317 1.0 O O37 1 0.187 0.510 0.144 1.0 O O38 1 0.007 0.887 0.923 1.0 O O39 1 0.400 0.683 0.707 1.0 [/CIF]

PrPt4In

F-43m

cubic

PrPt4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. Pr(1) is bonded in a 16-coordinate geometry to twelve equivalent Pt(1) and four equivalent In(1) atoms. Pt(1) is bonded to three equivalent Pr(1), six equivalent Pt(1), and three equivalent In(1) atoms to form a mixture of corner, edge, and face-sharing PtPr3In3Pt6 cuboctahedra. In(1) is bonded in a 16-coordinate geometry to four equivalent Pr(1) and twelve equivalent Pt(1) atoms.

PrPt4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. Pr(1) is bonded in a 16-coordinate geometry to twelve equivalent Pt(1) and four equivalent In(1) atoms. All Pr(1)-Pt(1) bond lengths are 3.19 Å. All Pr(1)-In(1) bond lengths are 3.32 Å. Pt(1) is bonded to three equivalent Pr(1), six equivalent Pt(1), and three equivalent In(1) atoms to form a mixture of corner, edge, and face-sharing PtPr3In3Pt6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.73 Å) Pt(1)-Pt(1) bond lengths. All Pt(1)-In(1) bond lengths are 3.18 Å. In(1) is bonded in a 16-coordinate geometry to four equivalent Pr(1) and twelve equivalent Pt(1) atoms.

[CIF] data_PrInPt4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.430 _cell_length_b 5.430 _cell_length_c 5.430 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrInPt4 _chemical_formula_sum 'Pr1 In1 Pt4' _cell_volume 113.186 _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 Pr Pr0 1 0.000 0.000 0.000 1.0 In In1 1 0.250 0.250 0.250 1.0 Pt Pt2 1 0.624 0.624 0.127 1.0 Pt Pt3 1 0.624 0.127 0.624 1.0 Pt Pt4 1 0.127 0.624 0.624 1.0 Pt Pt5 1 0.624 0.624 0.624 1.0 [/CIF]

MgP

R32

trigonal

MgP crystallizes in the trigonal R32 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent P(2) and four equivalent P(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to six equivalent Mg(1) and one P(1) atom. In the second P site, P(2) is bonded to six equivalent Mg(1) atoms to form distorted corner-sharing PMg6 pentagonal pyramids.

MgP crystallizes in the trigonal R32 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent P(2) and four equivalent P(1) atoms. Both Mg(1)-P(2) bond lengths are 2.59 Å. There are two shorter (2.76 Å) and two longer (2.84 Å) Mg(1)-P(1) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to six equivalent Mg(1) and one P(1) atom. The P(1)-P(1) bond length is 2.21 Å. In the second P site, P(2) is bonded to six equivalent Mg(1) atoms to form distorted corner-sharing PMg6 pentagonal pyramids.

[CIF] data_MgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.910 _cell_length_b 4.910 _cell_length_c 4.910 _cell_angle_alpha 86.338 _cell_angle_beta 86.338 _cell_angle_gamma 86.338 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgP _chemical_formula_sum 'Mg3 P3' _cell_volume 117.701 _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 Mg Mg0 1 0.377 0.623 0.000 1.0 Mg Mg1 1 0.623 0.000 0.377 1.0 Mg Mg2 1 0.000 0.377 0.623 1.0 P P3 1 0.123 0.123 0.123 1.0 P P4 1 0.500 0.500 0.500 1.0 P P5 1 0.877 0.877 0.877 1.0 [/CIF]

NdPrO2

R-3m

trigonal

NdPrO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra, edges with six equivalent Nd(1)O6 octahedra, and edges with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra, edges with six equivalent Nd(1)O6 octahedra, and edges with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. O(1) is bonded to three equivalent Nd(1) and three equivalent Pr(1) atoms to form a mixture of corner and edge-sharing OPr3Nd3 octahedra. The corner-sharing octahedra are not tilted.

NdPrO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent O(1) atoms to form NdO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra, edges with six equivalent Nd(1)O6 octahedra, and edges with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nd(1)-O(1) bond lengths are 2.48 Å. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra, edges with six equivalent Nd(1)O6 octahedra, and edges with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Pr(1)-O(1) bond lengths are 2.61 Å. O(1) is bonded to three equivalent Nd(1) and three equivalent Pr(1) atoms to form a mixture of corner and edge-sharing OPr3Nd3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_PrNdO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.259 _cell_length_b 6.259 _cell_length_c 6.259 _cell_angle_alpha 33.238 _cell_angle_beta 33.238 _cell_angle_gamma 33.238 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrNdO2 _chemical_formula_sum 'Pr1 Nd1 O2' _cell_volume 65.567 _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 Pr Pr0 1 0.500 0.500 0.500 1.0 Nd Nd1 1 0.000 0.000 0.000 1.0 O O2 1 0.256 0.256 0.256 1.0 O O3 1 0.744 0.744 0.744 1.0 [/CIF]

K2VAgSe4

Fddd

orthorhombic

K2VAgSe4 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. V(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. Ag(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one V(1), and one Ag(1) atom.

K2VAgSe4 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. There are a spread of K(1)-Se(1) bond distances ranging from 3.42-3.85 Å. V(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. All V(1)-Se(1) bond lengths are 2.32 Å. Ag(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. All Ag(1)-Se(1) bond lengths are 2.64 Å. Se(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one V(1), and one Ag(1) atom.

[CIF] data_K2VAgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.615 _cell_length_b 12.162 _cell_length_c 7.458 _cell_angle_alpha 84.252 _cell_angle_beta 62.722 _cell_angle_gamma 33.025 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2VAgSe4 _chemical_formula_sum 'K4 V2 Ag2 Se8' _cell_volume 484.497 _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 0.682 0.682 0.318 1.0 K K1 1 0.318 0.318 0.682 1.0 K K2 1 0.568 0.568 0.932 1.0 K K3 1 0.932 0.932 0.568 1.0 V V4 1 0.500 0.500 0.500 1.0 V V5 1 0.750 0.750 0.750 1.0 Ag Ag6 1 0.000 0.000 0.000 1.0 Ag Ag7 1 0.250 0.250 0.250 1.0 Se Se8 1 0.382 0.001 0.913 1.0 Se Se9 1 0.249 0.868 0.547 1.0 Se Se10 1 0.001 0.382 0.703 1.0 Se Se11 1 0.703 0.913 0.001 1.0 Se Se12 1 0.913 0.703 0.382 1.0 Se Se13 1 0.547 0.337 0.249 1.0 Se Se14 1 0.868 0.249 0.337 1.0 Se Se15 1 0.337 0.547 0.868 1.0 [/CIF]

Li3Mn(PO4)2

P2_1/c

monoclinic

Li3Mn(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent Mn(1)O6 octahedra, corners with five equivalent P(1)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 65-76°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Li(2)O5 trigonal bipyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with five equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), two equivalent Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom.

Li3Mn(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 2.01 Å. Both Li(1)-O(2) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent Mn(1)O6 octahedra, corners with five equivalent P(1)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 65-76°. The Li(2)-O(1) bond length is 2.12 Å. The Li(2)-O(3) bond length is 2.18 Å. The Li(2)-O(4) bond length is 2.29 Å. There is one shorter (2.06 Å) and one longer (2.17 Å) Li(2)-O(2) bond length. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and corners with six equivalent Li(2)O5 trigonal bipyramids. Both Mn(1)-O(1) bond lengths are 2.38 Å. Both Mn(1)-O(3) bond lengths are 1.96 Å. Both Mn(1)-O(4) bond lengths are 1.96 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with five equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-54°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(4) bond length is 1.58 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), two equivalent Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom.

[CIF] data_Li3Mn(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.820 _cell_length_b 9.049 _cell_length_c 6.603 _cell_angle_alpha 90.001 _cell_angle_beta 93.998 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn(PO4)2 _chemical_formula_sum 'Li6 Mn2 P4 O16' _cell_volume 287.306 _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 0.000 0.500 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.005 0.134 0.668 1.0 Li Li3 1 0.495 0.634 0.832 1.0 Li Li4 1 0.505 0.366 0.168 1.0 Li Li5 1 0.995 0.866 0.332 1.0 Mn Mn6 1 0.500 1.000 1.000 1.0 Mn Mn7 1 0.000 0.500 0.500 1.0 P P8 1 0.025 0.177 0.197 1.0 P P9 1 0.475 0.677 0.303 1.0 P P10 1 0.525 0.323 0.697 1.0 P P11 1 0.975 0.823 0.803 1.0 O O12 1 0.076 0.346 0.216 1.0 O O13 1 0.425 0.846 0.284 1.0 O O14 1 0.576 0.154 0.716 1.0 O O15 1 0.924 0.654 0.784 1.0 O O16 1 0.137 0.091 0.383 1.0 O O17 1 0.363 0.591 0.117 1.0 O O18 1 0.637 0.409 0.884 1.0 O O19 1 0.863 0.909 0.616 1.0 O O20 1 0.201 0.350 0.665 1.0 O O21 1 0.299 0.850 0.834 1.0 O O22 1 0.701 0.150 0.165 1.0 O O23 1 0.799 0.650 0.334 1.0 O O24 1 0.166 0.123 0.002 1.0 O O25 1 0.334 0.623 0.498 1.0 O O26 1 0.667 0.377 0.502 1.0 O O27 1 0.833 0.877 0.998 1.0 [/CIF]

Fe3Co3(TeO8)2

Cm

monoclinic

Fe3Co3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Co sites. In the first Co site, Co(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 CoO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Te site, Te(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Co(2), and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Te(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(2) and one Co(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to two equivalent Co(1) and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one Te(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(2), one Co(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to two equivalent Fe(2) and one Co(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Co(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to two equivalent Fe(2) and one Te(2) atom.

Fe3Co3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(1)-O(3) bond length is 1.86 Å. The Fe(1)-O(4) bond length is 1.85 Å. Both Fe(1)-O(11) bond lengths are 1.97 Å. Both Fe(1)-O(6) bond lengths are 1.88 Å. In the second Fe site, Fe(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 FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(2)-O(1) bond length is 1.97 Å. The Fe(2)-O(10) bond length is 1.86 Å. The Fe(2)-O(12) bond length is 1.90 Å. The Fe(2)-O(5) bond length is 1.88 Å. The Fe(2)-O(8) bond length is 1.96 Å. The Fe(2)-O(9) bond length is 1.86 Å. There are two inequivalent Co sites. In the first Co site, Co(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 CoO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, an edgeedge with one Te(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. The Co(1)-O(11) bond length is 1.96 Å. The Co(1)-O(2) bond length is 1.88 Å. The Co(1)-O(3) bond length is 1.88 Å. The Co(1)-O(4) bond length is 1.89 Å. The Co(1)-O(6) bond length is 1.90 Å. The Co(1)-O(7) bond length is 1.95 Å. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, an edgeedge with one Te(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Co(2)-O(10) bond length is 1.88 Å. The Co(2)-O(5) bond length is 1.88 Å. Both Co(2)-O(1) bond lengths are 1.95 Å. Both Co(2)-O(9) bond lengths are 1.91 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Te(1)-O(2) bond length is 2.09 Å. The Te(1)-O(8) bond length is 1.99 Å. Both Te(1)-O(1) bond lengths are 1.96 Å. Both Te(1)-O(6) bond lengths are 2.11 Å. In the second Te site, Te(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. The Te(2)-O(12) bond length is 2.10 Å. The Te(2)-O(7) bond length is 1.95 Å. Both Te(2)-O(11) bond lengths are 1.95 Å. Both Te(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 trigonal planar geometry to one Fe(2), one Co(2), and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Te(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(1) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(2) and one Co(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Co(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to two equivalent Co(1) and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one Te(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(2), one Co(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to two equivalent Fe(2) and one Co(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Co(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to two equivalent Fe(2) and one Te(2) atom.

[CIF] data_Fe3Co3(TeO8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.696 _cell_length_b 5.696 _cell_length_c 9.215 _cell_angle_alpha 89.833 _cell_angle_beta 89.833 _cell_angle_gamma 59.785 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3Co3(TeO8)2 _chemical_formula_sum 'Fe3 Co3 Te2 O16' _cell_volume 258.323 _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 0.170 0.170 0.218 1.0 Fe Fe1 1 0.830 0.341 0.718 1.0 Fe Fe2 1 0.341 0.830 0.718 1.0 Co Co3 1 0.659 0.170 0.214 1.0 Co Co4 1 0.170 0.659 0.214 1.0 Co Co5 1 0.830 0.830 0.714 1.0 Te Te6 1 0.335 0.335 0.493 1.0 Te Te7 1 0.670 0.670 0.997 1.0 O O8 1 0.680 0.162 0.599 1.0 O O9 1 0.483 0.483 0.330 1.0 O O10 1 0.330 0.330 0.111 1.0 O O11 1 0.002 0.002 0.307 1.0 O O12 1 0.998 0.998 0.808 1.0 O O13 1 0.162 0.680 0.599 1.0 O O14 1 0.485 0.028 0.333 1.0 O O15 1 0.028 0.485 0.333 1.0 O O16 1 0.844 0.844 0.095 1.0 O O17 1 0.160 0.160 0.600 1.0 O O18 1 0.968 0.512 0.832 1.0 O O19 1 0.512 0.968 0.832 1.0 O O20 1 0.665 0.665 0.614 1.0 O O21 1 0.840 0.323 0.098 1.0 O O22 1 0.516 0.516 0.839 1.0 O O23 1 0.323 0.840 0.098 1.0 [/CIF]

Sm2O

I4_1/amd

tetragonal

Sm2O is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. Sm(1) is bonded in a T-shaped geometry to three equivalent O(1) atoms. O(1) is bonded to six equivalent Sm(1) atoms to form a mixture of edge and corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 8°.

Sm2O is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. Sm(1) is bonded in a T-shaped geometry to three equivalent O(1) atoms. There are two shorter (2.46 Å) and one longer (2.57 Å) Sm(1)-O(1) bond length. O(1) is bonded to six equivalent Sm(1) atoms to form a mixture of edge and corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 8°.

[CIF] data_Sm2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.481 _cell_length_b 6.481 _cell_length_c 6.481 _cell_angle_alpha 135.485 _cell_angle_beta 135.485 _cell_angle_gamma 64.778 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2O _chemical_formula_sum 'Sm4 O2' _cell_volume 131.887 _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 Sm Sm0 1 0.735 0.735 0.000 1.0 Sm Sm1 1 0.265 0.265 0.000 1.0 Sm Sm2 1 0.015 0.515 0.500 1.0 Sm Sm3 1 0.485 0.985 0.500 1.0 O O4 1 0.500 0.500 0.000 1.0 O O5 1 0.250 0.750 0.500 1.0 [/CIF]

Li7Mn5O12

C2/m

monoclinic

Li7Mn5O12 is Caswellsilverite-like 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 two equivalent O(3) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. In the third Li site, Li(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)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 three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)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, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Mn site, Mn(2) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third Mn site, Mn(3) is bonded to one O(2), two equivalent O(5), and three equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li5Mn octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(6) is bonded to one Li(4), two equivalent Li(3), and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(6)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(1) is bonded to one Li(2), two equivalent Li(3), and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Mn(3), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(4) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and one Mn(2) atom to form distorted OLi5Mn octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(4)Li5Mn octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.

Li7Mn5O12 is Caswellsilverite-like 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 two equivalent O(3) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. Both Li(1)-O(3) bond lengths are 2.22 Å. All Li(1)-O(4) bond lengths are 2.11 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(3)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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-15°. The Li(2)-O(1) bond length is 2.27 Å. The Li(2)-O(2) bond length is 2.12 Å. Both Li(2)-O(4) bond lengths are 2.00 Å. Both Li(2)-O(5) bond lengths are 2.24 Å. In the third Li site, Li(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)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 three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Li(3)-O(3) bond length is 2.12 Å. The Li(3)-O(5) bond length is 2.12 Å. Both Li(3)-O(1) bond lengths are 2.19 Å. Both Li(3)-O(6) bond lengths are 2.13 Å. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)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, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(4)-O(4) bond length is 2.37 Å. The Li(4)-O(6) bond length is 2.18 Å. Both Li(4)-O(2) bond lengths are 2.16 Å. Both Li(4)-O(3) bond lengths are 2.18 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Mn(1)-O(5) bond lengths are 2.27 Å. All Mn(1)-O(2) bond lengths are 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Mn(2)-O(4) bond length is 1.82 Å. Both Mn(2)-O(3) bond lengths are 1.93 Å. There are two shorter (1.98 Å) and one longer (2.11 Å) Mn(2)-O(1) bond length. In the third Mn site, Mn(3) is bonded to one O(2), two equivalent O(5), and three equivalent O(6) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Mn(3)-O(2) bond length is 2.28 Å. Both Mn(3)-O(5) bond lengths are 1.95 Å. There are two shorter (1.97 Å) and one longer (2.28 Å) Mn(3)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(4)Li5Mn octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li3Mn3 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(6) is bonded to one Li(4), two equivalent Li(3), and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(6)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(1) is bonded to one Li(2), two equivalent Li(3), and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(4)Li5Mn octahedra, corners with two equivalent O(6)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(6)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(3)Li4Mn2 octahedra, and edges with four equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Mn(3), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(3)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn3 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth O site, O(4) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and one Mn(2) atom to form distorted OLi5Mn octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(6)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(4)Li5Mn octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(4)Li5Mn octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.

[CIF] data_Li7Mn5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.884 _cell_length_b 8.030 _cell_length_c 9.813 _cell_angle_alpha 97.879 _cell_angle_beta 89.998 _cell_angle_gamma 100.349 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn5O12 _chemical_formula_sum 'Li7 Mn5 O12' _cell_volume 221.405 _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 0.667 0.333 1.000 1.0 Li Li1 1 0.583 0.166 0.242 1.0 Li Li2 1 0.750 0.501 0.758 1.0 Li Li3 1 0.914 0.828 0.251 1.0 Li Li4 1 0.419 0.838 0.749 1.0 Li Li5 1 0.245 0.489 0.243 1.0 Li Li6 1 0.089 0.177 0.757 1.0 Mn Mn7 1 0.167 0.333 0.500 1.0 Mn Mn8 1 0.004 0.008 0.002 1.0 Mn Mn9 1 0.329 0.659 0.997 1.0 Mn Mn10 1 0.500 1.000 0.502 1.0 Mn Mn11 1 0.833 0.667 0.498 1.0 O O12 1 0.455 0.909 0.105 1.0 O O13 1 0.879 0.758 0.895 1.0 O O14 1 0.634 0.269 0.620 1.0 O O15 1 0.699 0.398 0.380 1.0 O O16 1 0.798 0.597 0.113 1.0 O O17 1 0.535 0.070 0.887 1.0 O O18 1 0.107 0.214 0.111 1.0 O O19 1 0.226 0.452 0.888 1.0 O O20 1 0.301 0.602 0.616 1.0 O O21 1 0.032 0.064 0.384 1.0 O O22 1 0.967 0.934 0.620 1.0 O O23 1 0.366 0.732 0.380 1.0 [/CIF]

Li(CoO2)2

C2

monoclinic

Li(CoO2)2 is Spinel structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(4), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, and corners with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third Li site, Li(3) is bonded to one O(14), one O(15), one O(8), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, and corners with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the fourth Li site, Li(4) is bonded to one O(13), one O(16), one O(5), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, and corners with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are ten inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(16), one O(3), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and an edgeedge with one Co(8)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(2), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, and an edgeedge with one Co(7)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(15), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, and an edgeedge with one Co(8)O6 octahedra. In the fifth Co site, Co(5) is bonded to one O(10), one O(12), one O(13), one O(2), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and an edgeedge with one Co(9)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(12), one O(14), one O(6), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and an edgeedge with one Co(9)O6 octahedra. In the seventh Co site, Co(7) is bonded to two equivalent O(11), two equivalent O(7), and two equivalent O(9) atoms to form CoO6 octahedra 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, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the eighth Co site, Co(8) is bonded to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, and an edgeedge with one Co(9)O6 octahedra. In the ninth Co site, Co(9) is bonded to two equivalent O(10), two equivalent O(13), and two equivalent O(14) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. In the tenth Co site, Co(10) is bonded to two equivalent O(15), two equivalent O(16), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Co(1), one Co(3), and one Co(5) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Co(2), one Co(4), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Co(10), one Co(2), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(4), one Co(1), one Co(2), and one Co(5) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Co(3), one Co(4), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Co(3), one Co(4), and one Co(7) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(3), one Co(2), one Co(3), and one Co(5) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(3), one Co(4), one Co(6), and one Co(7) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Co(5), one Co(6), and one Co(9) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Co(3), one Co(6), and one Co(7) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Co(5), one Co(6), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(4), one Co(5), one Co(8), and one Co(9) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(3), one Co(6), one Co(8), and one Co(9) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(3), one Co(10), one Co(4), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), one Co(10), one Co(2), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids.

Li(CoO2)2 is Spinel structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(4), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Li(1)-O(1) bond length is 1.90 Å. The Li(1)-O(12) bond length is 1.89 Å. The Li(1)-O(4) bond length is 1.89 Å. The Li(1)-O(7) bond length is 1.90 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, and corners with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Li(2)-O(10) bond length is 1.89 Å. The Li(2)-O(11) bond length is 1.89 Å. The Li(2)-O(2) bond length is 1.90 Å. The Li(2)-O(3) bond length is 1.90 Å. In the third Li site, Li(3) is bonded to one O(14), one O(15), one O(8), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, and corners with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. The Li(3)-O(14) bond length is 1.90 Å. The Li(3)-O(15) bond length is 1.90 Å. The Li(3)-O(8) bond length is 1.90 Å. The Li(3)-O(9) bond length is 1.89 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(16), one O(5), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(10)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(6)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, and corners with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. The Li(4)-O(13) bond length is 1.90 Å. The Li(4)-O(16) bond length is 1.89 Å. The Li(4)-O(5) bond length is 1.90 Å. The Li(4)-O(6) bond length is 1.89 Å. There are ten inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. Both Co(1)-O(1) bond lengths are 1.88 Å. Both Co(1)-O(2) bond lengths are 1.88 Å. Both Co(1)-O(5) bond lengths are 1.88 Å. In the second Co site, Co(2) is bonded to one O(1), one O(16), one O(3), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and an edgeedge with one Co(8)O6 octahedra. The Co(2)-O(1) bond length is 1.88 Å. The Co(2)-O(16) bond length is 1.88 Å. The Co(2)-O(3) bond length is 1.88 Å. The Co(2)-O(4) bond length is 1.88 Å. The Co(2)-O(5) bond length is 1.88 Å. The Co(2)-O(8) bond length is 1.88 Å. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(2), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, and an edgeedge with one Co(7)O6 octahedra. The Co(3)-O(1) bond length is 1.88 Å. The Co(3)-O(11) bond length is 1.88 Å. The Co(3)-O(2) bond length is 1.88 Å. The Co(3)-O(6) bond length is 1.88 Å. The Co(3)-O(7) bond length is 1.88 Å. The Co(3)-O(8) bond length is 1.88 Å. In the fourth Co site, Co(4) is bonded to one O(15), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, and an edgeedge with one Co(8)O6 octahedra. The Co(4)-O(15) bond length is 1.89 Å. The Co(4)-O(3) bond length is 1.88 Å. The Co(4)-O(4) bond length is 1.88 Å. The Co(4)-O(6) bond length is 1.88 Å. The Co(4)-O(7) bond length is 1.88 Å. The Co(4)-O(9) bond length is 1.88 Å. In the fifth Co site, Co(5) is bonded to one O(10), one O(12), one O(13), one O(2), one O(5), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and an edgeedge with one Co(9)O6 octahedra. The Co(5)-O(10) bond length is 1.88 Å. The Co(5)-O(12) bond length is 1.88 Å. The Co(5)-O(13) bond length is 1.88 Å. The Co(5)-O(2) bond length is 1.88 Å. The Co(5)-O(5) bond length is 1.88 Å. The Co(5)-O(8) bond length is 1.88 Å. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(12), one O(14), one O(6), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and an edgeedge with one Co(9)O6 octahedra. The Co(6)-O(10) bond length is 1.88 Å. The Co(6)-O(11) bond length is 1.88 Å. The Co(6)-O(12) bond length is 1.88 Å. The Co(6)-O(14) bond length is 1.88 Å. The Co(6)-O(6) bond length is 1.88 Å. The Co(6)-O(9) bond length is 1.88 Å. In the seventh Co site, Co(7) is bonded to two equivalent O(11), two equivalent O(7), and two equivalent O(9) atoms to form CoO6 octahedra 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, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. Both Co(7)-O(11) bond lengths are 1.88 Å. Both Co(7)-O(7) bond lengths are 1.88 Å. Both Co(7)-O(9) bond lengths are 1.88 Å. In the eighth Co site, Co(8) is bonded to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(3) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Co(10)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, and an edgeedge with one Co(9)O6 octahedra. The Co(8)-O(12) bond length is 1.88 Å. The Co(8)-O(13) bond length is 1.88 Å. The Co(8)-O(14) bond length is 1.88 Å. The Co(8)-O(15) bond length is 1.88 Å. The Co(8)-O(16) bond length is 1.88 Å. The Co(8)-O(3) bond length is 1.88 Å. In the ninth Co site, Co(9) is bonded to two equivalent O(10), two equivalent O(13), and two equivalent O(14) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. Both Co(9)-O(10) bond lengths are 1.88 Å. Both Co(9)-O(13) bond lengths are 1.88 Å. Both Co(9)-O(14) bond lengths are 1.88 Å. In the tenth Co site, Co(10) is bonded to two equivalent O(15), two equivalent O(16), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. Both Co(10)-O(15) bond lengths are 1.88 Å. Both Co(10)-O(16) bond lengths are 1.89 Å. Both Co(10)-O(4) bond lengths are 1.88 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Co(1), one Co(3), and one Co(5) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Co(2), one Co(4), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Co(10), one Co(2), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(4), one Co(1), one Co(2), and one Co(5) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Co(3), one Co(4), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Co(3), one Co(4), and one Co(7) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(3), one Co(2), one Co(3), and one Co(5) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(3), one Co(4), one Co(6), and one Co(7) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(2), one Co(5), one Co(6), and one Co(9) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Co(3), one Co(6), and one Co(7) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Co(5), one Co(6), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(4), one Co(5), one Co(8), and one Co(9) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(3), one Co(6), one Co(8), and one Co(9) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(3), one Co(10), one Co(4), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), one Co(10), one Co(2), and one Co(8) atom to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids.

[CIF] data_Li(CoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.601 _cell_length_b 5.602 _cell_length_c 5.602 _cell_angle_alpha 90.020 _cell_angle_beta 119.989 _cell_angle_gamma 119.977 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(CoO2)2 _chemical_formula_sum 'Li2 Co4 O8' _cell_volume 124.333 _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 0.750 0.375 0.625 1.0 Co Co1 1 0.250 0.875 0.625 1.0 Co Co2 1 0.250 0.375 0.625 1.0 Co Co3 1 0.750 0.375 0.125 1.0 Li Li4 1 0.000 1.000 1.000 1.0 Li Li5 1 0.500 0.751 0.250 1.0 O O6 1 0.776 0.612 0.388 1.0 O O7 1 0.224 0.612 0.836 1.0 O O8 1 0.724 0.138 0.862 1.0 O O9 1 0.276 0.138 0.414 1.0 O O10 1 0.724 0.586 0.862 1.0 O O11 1 0.276 0.138 0.862 1.0 O O12 1 0.776 0.164 0.388 1.0 O O13 1 0.224 0.612 0.388 1.0 [/CIF]

Na4CO4

R3

trigonal

Na4CO4 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one C(1), one O(2), and six equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one Na(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(2), four equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded to one Na(2) and six equivalent Na(1) atoms to form distorted corner-sharing ONa7 pentagonal bipyramids.

Na4CO4 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There is one shorter (2.43 Å) and one longer (2.50 Å) Na(1)-O(2) bond length. There are a spread of Na(1)-O(1) bond distances ranging from 2.43-2.70 Å. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one C(1), one O(2), and six equivalent O(1) atoms. The Na(2)-C(1) bond length is 2.35 Å. The Na(2)-O(2) bond length is 2.31 Å. There are three shorter (2.68 Å) and three longer (2.74 Å) Na(2)-O(1) bond lengths. C(1) is bonded in a trigonal planar geometry to one Na(2) and three equivalent O(1) atoms. All C(1)-O(1) bond lengths are 1.31 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(2), four equivalent Na(1), and one C(1) atom. In the second O site, O(2) is bonded to one Na(2) and six equivalent Na(1) atoms to form distorted corner-sharing ONa7 pentagonal bipyramids.

[CIF] data_Na4CO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.865 _cell_length_b 4.865 _cell_length_c 4.865 _cell_angle_alpha 91.575 _cell_angle_beta 91.575 _cell_angle_gamma 91.575 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4CO4 _chemical_formula_sum 'Na4 C1 O4' _cell_volume 114.985 _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 0.529 0.989 0.546 1.0 Na Na1 1 0.546 0.529 0.989 1.0 Na Na2 1 0.197 0.197 0.197 1.0 Na Na3 1 0.989 0.546 0.529 1.0 C C4 1 0.909 0.909 0.909 1.0 O O5 1 0.694 0.017 0.022 1.0 O O6 1 0.022 0.694 0.017 1.0 O O7 1 0.017 0.022 0.694 1.0 O O8 1 0.479 0.479 0.479 1.0 [/CIF]

Cs2NdAgBr6

Fm-3m

cubic

Cs2NdAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Nd(1)Br6 octahedra, and faces with four equivalent Ag(1)Br6 octahedra. Nd(1) is bonded to six equivalent Br(1) atoms to form NdBr6 octahedra that share corners with six equivalent Ag(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent Br(1) atoms to form AgBr6 octahedra that share corners with six equivalent Nd(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to four equivalent Cs(1), one Nd(1), and one Ag(1) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4NdAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Cs2NdAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Nd(1)Br6 octahedra, and faces with four equivalent Ag(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 4.08 Å. Nd(1) is bonded to six equivalent Br(1) atoms to form NdBr6 octahedra that share corners with six equivalent Ag(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nd(1)-Br(1) bond lengths are 2.89 Å. Ag(1) is bonded to six equivalent Br(1) atoms to form AgBr6 octahedra that share corners with six equivalent Nd(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-Br(1) bond lengths are 2.89 Å. Br(1) is bonded to four equivalent Cs(1), one Nd(1), and one Ag(1) atom to form a mixture of distorted edge, face, and corner-sharing BrCs4NdAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Cs2NdAgBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.169 _cell_length_b 8.169 _cell_length_c 8.169 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NdAgBr6 _chemical_formula_sum 'Cs2 Nd1 Ag1 Br6' _cell_volume 385.489 _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 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Nd Nd2 1 0.500 0.500 0.500 1.0 Ag Ag3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.750 0.250 0.250 1.0 Br Br5 1 0.250 0.250 0.750 1.0 Br Br6 1 0.250 0.750 0.750 1.0 Br Br7 1 0.250 0.750 0.250 1.0 Br Br8 1 0.750 0.250 0.750 1.0 Br Br9 1 0.750 0.750 0.250 1.0 [/CIF]

Pa3Er

Pm-3m

cubic

Pa3Er is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Pa(1) is bonded to eight equivalent Pa(1) and four equivalent Er(1) atoms to form PaEr4Pa8 cuboctahedra that share corners with twelve equivalent Pa(1)Er4Pa8 cuboctahedra, edges with eight equivalent Er(1)Pa12 cuboctahedra, edges with sixteen equivalent Pa(1)Er4Pa8 cuboctahedra, faces with four equivalent Er(1)Pa12 cuboctahedra, and faces with fourteen equivalent Pa(1)Er4Pa8 cuboctahedra. Er(1) is bonded to twelve equivalent Pa(1) atoms to form ErPa12 cuboctahedra that share corners with twelve equivalent Er(1)Pa12 cuboctahedra, edges with twenty-four equivalent Pa(1)Er4Pa8 cuboctahedra, faces with six equivalent Er(1)Pa12 cuboctahedra, and faces with twelve equivalent Pa(1)Er4Pa8 cuboctahedra.

Pa3Er is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Pa(1) is bonded to eight equivalent Pa(1) and four equivalent Er(1) atoms to form PaEr4Pa8 cuboctahedra that share corners with twelve equivalent Pa(1)Er4Pa8 cuboctahedra, edges with eight equivalent Er(1)Pa12 cuboctahedra, edges with sixteen equivalent Pa(1)Er4Pa8 cuboctahedra, faces with four equivalent Er(1)Pa12 cuboctahedra, and faces with fourteen equivalent Pa(1)Er4Pa8 cuboctahedra. All Pa(1)-Pa(1) bond lengths are 3.33 Å. All Pa(1)-Er(1) bond lengths are 3.33 Å. Er(1) is bonded to twelve equivalent Pa(1) atoms to form ErPa12 cuboctahedra that share corners with twelve equivalent Er(1)Pa12 cuboctahedra, edges with twenty-four equivalent Pa(1)Er4Pa8 cuboctahedra, faces with six equivalent Er(1)Pa12 cuboctahedra, and faces with twelve equivalent Pa(1)Er4Pa8 cuboctahedra.

[CIF] data_ErPa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.704 _cell_length_b 4.704 _cell_length_c 4.704 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErPa3 _chemical_formula_sum 'Er1 Pa3' _cell_volume 104.074 _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 Er Er0 1 0.000 0.000 0.000 1.0 Pa Pa1 1 0.500 0.000 0.500 1.0 Pa Pa2 1 0.000 0.500 0.500 1.0 Pa Pa3 1 0.500 0.500 0.000 1.0 [/CIF]

Ba2CeHfO6

Fm-3m

cubic

Ba2CeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ce(1), and one Hf(1) atom.

Ba2CeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Hf(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.07 Å. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-O(1) bond lengths are 2.25 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.09 Å. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ce(1), and one Hf(1) atom.

[CIF] data_Ba2CeHfO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.136 _cell_length_b 6.136 _cell_length_c 6.136 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CeHfO6 _chemical_formula_sum 'Ba2 Ce1 Hf1 O6' _cell_volume 163.333 _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 Ba Ba1 1 0.750 0.750 0.750 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Hf Hf3 1 0.500 0.500 0.500 1.0 O O4 1 0.741 0.259 0.259 1.0 O O5 1 0.259 0.741 0.741 1.0 O O6 1 0.741 0.259 0.741 1.0 O O7 1 0.259 0.741 0.259 1.0 O O8 1 0.741 0.741 0.259 1.0 O O9 1 0.259 0.259 0.741 1.0 [/CIF]

Mg2Sn

Cm

monoclinic

Mg2Sn crystallizes in the monoclinic Cm space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Sn(2) and two equivalent Sn(1) atoms to form distorted MgSn3 cuboctahedra that share corners with two equivalent Mg(1)Sn3 cuboctahedra, corners with four equivalent Mg(4)Sn4 cuboctahedra, corners with five equivalent Mg(3)Sn4 cuboctahedra, corners with six equivalent Mg(2)Sn5 cuboctahedra, an edgeedge with one Mg(4)Sn4 cuboctahedra, and an edgeedge with one Mg(2)Sn5 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Sn(2) and three equivalent Sn(1) atoms to form distorted MgSn5 cuboctahedra that share corners with two equivalent Mg(3)Sn4 cuboctahedra, corners with four equivalent Mg(2)Sn5 cuboctahedra, corners with six equivalent Mg(1)Sn3 cuboctahedra, corners with six equivalent Mg(4)Sn4 cuboctahedra, an edgeedge with one Mg(1)Sn3 cuboctahedra, edges with two equivalent Mg(3)Sn4 cuboctahedra, edges with two equivalent Mg(4)Sn4 cuboctahedra, edges with two equivalent Mg(2)Sn5 cuboctahedra, and a faceface with one Mg(3)Sn4 cuboctahedra. In the third Mg site, Mg(3) is bonded to one Sn(1) and three equivalent Sn(2) atoms to form distorted MgSn4 cuboctahedra that share corners with two equivalent Mg(2)Sn5 cuboctahedra, corners with five equivalent Mg(1)Sn3 cuboctahedra, corners with six equivalent Mg(3)Sn4 cuboctahedra, corners with six equivalent Mg(4)Sn4 cuboctahedra, an edgeedge with one Mg(4)Sn4 cuboctahedra, edges with two equivalent Mg(2)Sn5 cuboctahedra, and a faceface with one Mg(2)Sn5 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Sn(1) and two equivalent Sn(2) atoms to form distorted MgSn4 cuboctahedra that share corners with four equivalent Mg(1)Sn3 cuboctahedra, corners with six equivalent Mg(3)Sn4 cuboctahedra, corners with six equivalent Mg(2)Sn5 cuboctahedra, an edgeedge with one Mg(1)Sn3 cuboctahedra, an edgeedge with one Mg(3)Sn4 cuboctahedra, edges with two equivalent Mg(4)Sn4 cuboctahedra, and edges with two equivalent Mg(2)Sn5 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(4), and three equivalent Mg(2) atoms to form a mixture of distorted face, corner, and edge-sharing SnMg8 cuboctahedra. In the second Sn site, Sn(2) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and three equivalent Mg(3) atoms to form a mixture of distorted face, corner, and edge-sharing SnMg8 cuboctahedra.

Mg2Sn crystallizes in the monoclinic Cm space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Sn(2) and two equivalent Sn(1) atoms to form distorted MgSn3 cuboctahedra that share corners with two equivalent Mg(1)Sn3 cuboctahedra, corners with four equivalent Mg(4)Sn4 cuboctahedra, corners with five equivalent Mg(3)Sn4 cuboctahedra, corners with six equivalent Mg(2)Sn5 cuboctahedra, an edgeedge with one Mg(4)Sn4 cuboctahedra, and an edgeedge with one Mg(2)Sn5 cuboctahedra. The Mg(1)-Sn(2) bond length is 3.18 Å. Both Mg(1)-Sn(1) bond lengths are 3.20 Å. In the second Mg site, Mg(2) is bonded to two equivalent Sn(2) and three equivalent Sn(1) atoms to form distorted MgSn5 cuboctahedra that share corners with two equivalent Mg(3)Sn4 cuboctahedra, corners with four equivalent Mg(2)Sn5 cuboctahedra, corners with six equivalent Mg(1)Sn3 cuboctahedra, corners with six equivalent Mg(4)Sn4 cuboctahedra, an edgeedge with one Mg(1)Sn3 cuboctahedra, edges with two equivalent Mg(3)Sn4 cuboctahedra, edges with two equivalent Mg(4)Sn4 cuboctahedra, edges with two equivalent Mg(2)Sn5 cuboctahedra, and a faceface with one Mg(3)Sn4 cuboctahedra. Both Mg(2)-Sn(2) bond lengths are 3.23 Å. All Mg(2)-Sn(1) bond lengths are 3.21 Å. In the third Mg site, Mg(3) is bonded to one Sn(1) and three equivalent Sn(2) atoms to form distorted MgSn4 cuboctahedra that share corners with two equivalent Mg(2)Sn5 cuboctahedra, corners with five equivalent Mg(1)Sn3 cuboctahedra, corners with six equivalent Mg(3)Sn4 cuboctahedra, corners with six equivalent Mg(4)Sn4 cuboctahedra, an edgeedge with one Mg(4)Sn4 cuboctahedra, edges with two equivalent Mg(2)Sn5 cuboctahedra, and a faceface with one Mg(2)Sn5 cuboctahedra. The Mg(3)-Sn(1) bond length is 3.23 Å. There is one shorter (3.17 Å) and two longer (3.22 Å) Mg(3)-Sn(2) bond lengths. In the fourth Mg site, Mg(4) is bonded to two equivalent Sn(1) and two equivalent Sn(2) atoms to form distorted MgSn4 cuboctahedra that share corners with four equivalent Mg(1)Sn3 cuboctahedra, corners with six equivalent Mg(3)Sn4 cuboctahedra, corners with six equivalent Mg(2)Sn5 cuboctahedra, an edgeedge with one Mg(1)Sn3 cuboctahedra, an edgeedge with one Mg(3)Sn4 cuboctahedra, edges with two equivalent Mg(4)Sn4 cuboctahedra, and edges with two equivalent Mg(2)Sn5 cuboctahedra. Both Mg(4)-Sn(1) bond lengths are 3.22 Å. Both Mg(4)-Sn(2) bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(4), and three equivalent Mg(2) atoms to form a mixture of distorted face, corner, and edge-sharing SnMg8 cuboctahedra. In the second Sn site, Sn(2) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and three equivalent Mg(3) atoms to form a mixture of distorted face, corner, and edge-sharing SnMg8 cuboctahedra.

[CIF] data_Mg2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.120 _cell_length_b 6.120 _cell_length_c 7.659 _cell_angle_alpha 76.089 _cell_angle_beta 76.089 _cell_angle_gamma 31.189 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sn _chemical_formula_sum 'Mg4 Sn2' _cell_volume 143.852 _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 1.000 1.000 0.000 1.0 Mg Mg1 1 0.334 0.334 0.332 1.0 Mg Mg2 1 0.666 0.666 0.667 1.0 Mg Mg3 1 0.278 0.278 0.944 1.0 Sn Sn4 1 0.614 0.614 0.272 1.0 Sn Sn5 1 0.941 0.941 0.617 1.0 [/CIF]

CsEr(MoO4)2

C2/c

monoclinic

CsEr(MoO4)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Er(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. 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 two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Er(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Er(1), and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Er(1), and one Mo(1) atom.

CsEr(MoO4)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Both Cs(1)-O(2) bond lengths are 3.20 Å. Both Cs(1)-O(3) bond lengths are 3.15 Å. There are two shorter (2.90 Å) and two longer (2.91 Å) Cs(1)-O(1) bond lengths. There are two shorter (3.04 Å) and two longer (3.41 Å) Cs(1)-O(4) bond lengths. Er(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Er(1)-O(3) bond lengths are 2.30 Å. Both Er(1)-O(4) bond lengths are 2.32 Å. There are two shorter (2.38 Å) and two longer (2.75 Å) Er(1)-O(2) bond lengths. Mo(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Mo(1)-O(2) bond length is 1.85 Å. The Mo(1)-O(4) bond length is 1.82 Å. There is one shorter (1.78 Å) and one longer (2.39 Å) Mo(1)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.12 Å) Mo(1)-O(3) bond length. 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 two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Er(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Er(1), and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Er(1), and one Mo(1) atom.

[CIF] data_CsEr(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.586 _cell_length_b 7.586 _cell_length_c 7.778 _cell_angle_alpha 62.081 _cell_angle_beta 62.081 _cell_angle_gamma 88.585 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEr(MoO4)2 _chemical_formula_sum 'Cs2 Er2 Mo4 O16' _cell_volume 338.479 _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 0.197 0.803 0.750 1.0 Cs Cs1 1 0.803 0.197 0.250 1.0 Er Er2 1 0.771 0.229 0.750 1.0 Er Er3 1 0.229 0.771 0.250 1.0 Mo Mo4 1 0.697 0.693 0.767 1.0 Mo Mo5 1 0.303 0.307 0.233 1.0 Mo Mo6 1 0.307 0.303 0.733 1.0 Mo Mo7 1 0.693 0.697 0.267 1.0 O O8 1 0.617 0.759 0.566 1.0 O O9 1 0.383 0.241 0.434 1.0 O O10 1 0.241 0.383 0.934 1.0 O O11 1 0.759 0.617 0.066 1.0 O O12 1 0.380 0.067 0.878 1.0 O O13 1 0.620 0.933 0.122 1.0 O O14 1 0.933 0.620 0.622 1.0 O O15 1 0.067 0.380 0.378 1.0 O O16 1 0.586 0.369 0.966 1.0 O O17 1 0.414 0.631 0.034 1.0 O O18 1 0.631 0.414 0.534 1.0 O O19 1 0.369 0.586 0.466 1.0 O O20 1 0.788 0.950 0.699 1.0 O O21 1 0.212 0.050 0.301 1.0 O O22 1 0.050 0.212 0.801 1.0 O O23 1 0.950 0.788 0.199 1.0 [/CIF]

Nb3Ag2TeS6

Amm2

orthorhombic

Nb3Ag2TeS6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. Ag(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. Te(1) is bonded in a distorted linear geometry to two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Te(1) atom.

Nb3Ag2TeS6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. Both Nb(1)-S(2) bond lengths are 2.48 Å. All Nb(1)-S(1) bond lengths are 2.49 Å. In the second Nb site, Nb(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. Both Nb(2)-S(2) bond lengths are 2.48 Å. All Nb(2)-S(1) bond lengths are 2.49 Å. Ag(1) is bonded in a distorted linear geometry to two equivalent S(1) atoms. Both Ag(1)-S(1) bond lengths are 2.56 Å. Te(1) is bonded in a distorted linear geometry to two equivalent S(2) atoms. Both Te(1)-S(2) bond lengths are 2.63 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Te(1) atom.

[CIF] data_Nb3Ag2TeS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.790 _cell_length_b 5.790 _cell_length_c 8.302 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.100 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Ag2TeS6 _chemical_formula_sum 'Nb3 Ag2 Te1 S6' _cell_volume 240.761 _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 Nb Nb0 1 0.695 0.034 0.500 1.0 Nb Nb1 1 0.034 0.695 0.500 1.0 Nb Nb2 1 0.372 0.372 0.500 1.0 Ag Ag3 1 0.351 0.667 0.000 1.0 Ag Ag4 1 0.667 0.351 0.000 1.0 Te Te5 1 0.035 0.035 0.000 1.0 S S6 1 0.700 0.367 0.692 1.0 S S7 1 0.367 0.700 0.308 1.0 S S8 1 0.700 0.367 0.308 1.0 S S9 1 0.367 0.700 0.692 1.0 S S10 1 0.034 0.034 0.317 1.0 S S11 1 0.034 0.034 0.683 1.0 [/CIF]

NaCaBeSi2O6F

P2_12_12_1

orthorhombic

NaCaBeSi2O6F crystallizes in the orthorhombic P2_12_12_1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(3), and two equivalent F(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), two equivalent O(6), and one F(1) atom. Be(1) is bonded to one O(2), one O(4), one O(5), and one F(1) atom to form BeO3F tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) 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 Be(1)O3F tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Be(1)O3F tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one Si(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one Si(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Be(1), and one Si(2) atom. In the sixth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Be(1), and one Si(1) atom. F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Be(1) atom.

NaCaBeSi2O6F crystallizes in the orthorhombic P2_12_12_1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(3), and two equivalent F(1) atoms. The Na(1)-O(1) bond length is 2.47 Å. The Na(1)-O(4) bond length is 2.48 Å. The Na(1)-O(5) bond length is 2.33 Å. The Na(1)-O(6) bond length is 2.55 Å. There is one shorter (2.38 Å) and one longer (2.94 Å) Na(1)-O(3) bond length. There is one shorter (2.40 Å) and one longer (2.76 Å) Na(1)-F(1) bond length. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), two equivalent O(6), and one F(1) atom. The Ca(1)-O(1) bond length is 3.01 Å. The Ca(1)-O(4) bond length is 2.38 Å. The Ca(1)-O(5) bond length is 2.37 Å. There is one shorter (2.43 Å) and one longer (2.64 Å) Ca(1)-O(2) bond length. There is one shorter (2.35 Å) and one longer (2.39 Å) Ca(1)-O(6) bond length. The Ca(1)-F(1) bond length is 2.48 Å. Be(1) is bonded to one O(2), one O(4), one O(5), and one F(1) atom to form BeO3F tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. The Be(1)-O(2) bond length is 1.64 Å. The Be(1)-O(4) bond length is 1.63 Å. The Be(1)-O(5) bond length is 1.59 Å. The Be(1)-F(1) bond length is 1.59 Å. There are two inequivalent Si sites. In the first Si site, Si(1) 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 Be(1)O3F tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. The Si(1)-O(1) bond length is 1.66 Å. The Si(1)-O(3) bond length is 1.66 Å. The Si(1)-O(5) bond length is 1.60 Å. The Si(1)-O(6) bond length is 1.59 Å. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Be(1)O3F tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. The Si(2)-O(1) bond length is 1.66 Å. The Si(2)-O(2) bond length is 1.61 Å. The Si(2)-O(3) bond length is 1.66 Å. The Si(2)-O(4) bond length is 1.61 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one Si(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one Si(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Be(1), and one Si(2) atom. In the sixth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Be(1), and one Si(1) atom. F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Be(1) atom.

[CIF] data_NaCaBeSi2O6F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.382 _cell_length_b 7.406 _cell_length_c 9.936 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaBeSi2O6F _chemical_formula_sum 'Na4 Ca4 Be4 Si8 O24 F4' _cell_volume 543.209 _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 Na Na0 1 0.105 0.182 0.254 1.0 Na Na1 1 0.395 0.818 0.754 1.0 Na Na2 1 0.605 0.318 0.746 1.0 Na Na3 1 0.895 0.682 0.246 1.0 Ca Ca4 1 0.079 0.146 0.739 1.0 Ca Ca5 1 0.421 0.854 0.239 1.0 Ca Ca6 1 0.579 0.354 0.261 1.0 Ca Ca7 1 0.921 0.646 0.761 1.0 Be Be8 1 0.119 0.859 0.966 1.0 Be Be9 1 0.881 0.359 0.534 1.0 Be Be10 1 0.619 0.641 0.034 1.0 Be Be11 1 0.381 0.141 0.466 1.0 Si Si12 1 0.401 0.142 0.976 1.0 Si Si13 1 0.765 0.991 1.000 1.0 Si Si14 1 0.099 0.858 0.476 1.0 Si Si15 1 0.735 0.009 0.500 1.0 Si Si16 1 0.599 0.642 0.524 1.0 Si Si17 1 0.901 0.358 0.024 1.0 Si Si18 1 0.235 0.491 0.500 1.0 Si Si19 1 0.265 0.509 0.000 1.0 O O20 1 0.353 0.343 0.909 1.0 O O21 1 0.921 0.912 0.903 1.0 O O22 1 0.601 0.086 0.911 1.0 O O23 1 0.421 0.588 0.097 1.0 O O24 1 0.853 0.157 0.091 1.0 O O25 1 0.823 0.162 0.595 1.0 O O26 1 0.899 0.914 0.411 1.0 O O27 1 0.677 0.838 0.095 1.0 O O28 1 0.399 0.586 0.589 1.0 O O29 1 0.647 0.843 0.591 1.0 O O30 1 0.177 0.662 0.905 1.0 O O31 1 0.756 0.493 0.090 1.0 O O32 1 0.147 0.657 0.409 1.0 O O33 1 0.744 0.507 0.590 1.0 O O34 1 0.408 0.146 0.136 1.0 O O35 1 0.592 0.646 0.364 1.0 O O36 1 0.256 0.007 0.910 1.0 O O37 1 0.908 0.354 0.864 1.0 O O38 1 0.323 0.338 0.405 1.0 O O39 1 0.244 0.993 0.410 1.0 O O40 1 0.579 0.088 0.403 1.0 O O41 1 0.101 0.414 0.089 1.0 O O42 1 0.092 0.854 0.636 1.0 O O43 1 0.079 0.412 0.597 1.0 F F44 1 0.879 0.352 0.374 1.0 F F45 1 0.379 0.148 0.626 1.0 F F46 1 0.621 0.648 0.874 1.0 F F47 1 0.121 0.852 0.126 1.0 [/CIF]

MgZn2(FeO2)4

Imm2

orthorhombic

MgZn2(FeO2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Zn(1)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O4 tetrahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with four equivalent Zn(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Zn(1)O5 trigonal bipyramids and an edgeedge with one Mg(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. Zn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded to one Fe(2), two equivalent Fe(3), and one Zn(1) atom to form OZnFe3 tetrahedra that share a cornercorner with one O(2)ZnFe3 tetrahedra, corners with four equivalent O(3)MgFe3 trigonal pyramids, and an edgeedge with one O(2)ZnFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(3) atoms to form distorted OMgFe3 trigonal pyramids that share corners with four equivalent O(2)ZnFe3 tetrahedra, a cornercorner with one O(3)MgFe3 trigonal pyramid, and a faceface with one O(3)MgFe3 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Zn(1) atoms.

MgZn2(FeO2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Zn(1)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O4 tetrahedra. Both Mg(1)-O(1) bond lengths are 1.95 Å. Both Mg(1)-O(3) bond lengths are 1.95 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Mg(1)O4 tetrahedra and corners with four equivalent Zn(1)O5 trigonal bipyramids. Both Fe(1)-O(3) bond lengths are 1.90 Å. Both Fe(1)-O(4) bond lengths are 1.97 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Zn(1)O5 trigonal bipyramids and an edgeedge with one Mg(1)O4 tetrahedra. Both Fe(2)-O(1) bond lengths are 2.00 Å. Both Fe(2)-O(2) bond lengths are 1.89 Å. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Fe(3)-O(4) bond length is 2.00 Å. Both Fe(3)-O(2) bond lengths are 2.13 Å. Both Fe(3)-O(3) bond lengths are 2.22 Å. Zn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. The Zn(1)-O(2) bond length is 2.08 Å. Both Zn(1)-O(1) bond lengths are 2.15 Å. Both Zn(1)-O(4) bond lengths are 2.12 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(2), and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded to one Fe(2), two equivalent Fe(3), and one Zn(1) atom to form OZnFe3 tetrahedra that share a cornercorner with one O(2)ZnFe3 tetrahedra, corners with four equivalent O(3)MgFe3 trigonal pyramids, and an edgeedge with one O(2)ZnFe3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(3) atoms to form distorted OMgFe3 trigonal pyramids that share corners with four equivalent O(2)ZnFe3 tetrahedra, a cornercorner with one O(3)MgFe3 trigonal pyramid, and a faceface with one O(3)MgFe3 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), and two equivalent Zn(1) atoms.

[CIF] data_MgZn2(FeO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.585 _cell_length_b 6.585 _cell_length_c 5.859 _cell_angle_alpha 63.586 _cell_angle_beta 63.586 _cell_angle_gamma 54.189 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn2(FeO2)4 _chemical_formula_sum 'Mg1 Zn2 Fe4 O8' _cell_volume 178.495 _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 0.464 0.464 0.036 1.0 Zn Zn1 1 0.166 0.640 0.597 1.0 Zn Zn2 1 0.640 0.166 0.597 1.0 Fe Fe3 1 0.008 0.008 0.992 1.0 Fe Fe4 1 0.204 0.204 0.296 1.0 Fe Fe5 1 0.688 0.688 0.072 1.0 Fe Fe6 1 0.688 0.688 0.552 1.0 O O7 1 0.337 0.337 0.413 1.0 O O8 1 0.337 0.337 0.913 1.0 O O9 1 0.378 0.837 0.393 1.0 O O10 1 0.837 0.378 0.393 1.0 O O11 1 0.376 0.828 0.898 1.0 O O12 1 0.828 0.376 0.898 1.0 O O13 1 0.885 0.885 0.374 1.0 O O14 1 0.885 0.885 0.856 1.0 [/CIF]

Li3V8O16

P1

triclinic

Li3V8O16 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(15), one O(22), one O(3), and one O(4) atom to form distorted LiO6 octahedra that share a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(11)O6 octahedra, corners with two equivalent V(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-22°. In the second Li site, Li(2) is bonded to one O(11), one O(19), one O(24), one O(29), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(14)O6 octahedra, corners with two equivalent V(6)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-21°. In the third Li site, Li(3) is bonded to one O(17), one O(18), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(8)O6 octahedra, and a cornercorner with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the fourth Li site, Li(4) is bonded to one O(13), one O(16), one O(26), and one O(28) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(14)O6 octahedra, a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, and a cornercorner with one V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the fifth Li site, Li(5) is bonded to one O(10), one O(14), one O(27), and one O(31) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(15)O6 octahedra, a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, and a cornercorner with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the sixth Li site, Li(6) is bonded to one O(20), one O(23), one O(32), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(14)O6 octahedra, a cornercorner with one V(15)O6 octahedra, a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(8)O6 octahedra, and a cornercorner with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are sixteen inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(15), one O(16), one O(2), one O(4), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(26), one O(3), one O(30), one O(32), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(27), one O(30), one O(4), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(13), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(14), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(7)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the sixth V site, V(6) is bonded to one O(10), one O(16), one O(32), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. In the seventh V site, V(7) is bonded to one O(2), one O(25), one O(28), one O(31), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. In the eighth V site, V(8) is bonded to one O(15), one O(16), one O(17), one O(19), one O(23), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(15)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the ninth V site, V(9) is bonded to one O(18), one O(20), one O(24), one O(25), one O(29), and one O(31) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(16)O6 octahedra, and an edgeedge with one V(7)O6 octahedra. In the tenth V site, V(10) is bonded to one O(11), one O(13), one O(14), one O(17), one O(19), and one O(21) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. In the eleventh V site, V(11) is bonded to one O(12), one O(13), one O(14), one O(18), one O(20), and one O(22) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. In the twelfth V site, V(12) is bonded to one O(17), one O(21), one O(23), one O(26), one O(27), and one O(30) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. In the thirteenth V site, V(13) is bonded to one O(1), one O(18), one O(22), one O(24), one O(26), and one O(27) atom to form VO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the fourteenth V site, V(14) is bonded to one O(19), one O(21), one O(23), one O(25), one O(28), and one O(29) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(7)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the fifteenth V site, V(15) is bonded to one O(10), one O(15), one O(20), one O(22), one O(24), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. In the sixteenth V site, V(16) is bonded to one O(28), one O(29), one O(3), one O(31), one O(32), and one O(5) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(13), one V(2), and one V(3) atom to form corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one V(7) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(16), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one V(16), one V(4), and one V(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(6), one V(1), one V(5), and one V(7) atom. In the seventh O site, O(7) is bonded to one Li(3), one V(2), one V(4), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(5), and one V(7) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(15), one V(6), and one V(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(5), one V(1), one V(15), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(10), one V(4), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one V(11), one V(4), and one V(5) atom. In the thirteenth O site, O(13) is bonded to one Li(4), one V(10), one V(11), and one V(4) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(5), one V(10), one V(11), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(1), one V(1), one V(15), and one V(8) atom to form a mixture of corner and edge-sharing OLiV3 trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), one V(1), one V(6), and one V(8) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(10), one V(12), and one V(8) atom. In the eighteenth O site, O(18) is bonded to one Li(3), one V(11), one V(13), and one V(9) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(10), one V(14), and one V(8) atom. In the twentieth O site, O(20) is bonded to one Li(6), one V(11), one V(15), and one V(9) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one V(10), one V(12), and one V(14) atom. In the twenty-second O site, O(22) is bonded in a see-saw-like geometry to one Li(1), one V(11), one V(13), and one V(15) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one V(12), one V(14), and one V(8) atom. In the twenty-fourth O site, O(24) is bonded to one Li(2), one V(13), one V(15), and one V(9) atom to form a mixture of corner and edge-sharing OLiV3 trigonal pyramids. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one V(14), one V(7), and one V(9) atom. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(12), one V(13), and one V(2) atom. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Li(5), one V(12), one V(13), and one V(3) atom. In the twenty-eighth O site, O(28) is bonded to one Li(4), one V(14), one V(16), and one V(7) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the twenty-ninth O site, O(29) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(14), one V(16), and one V(9) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal non-coplanar geometry to one V(12), one V(2), and one V(3) atom. In the thirty-first O site, O(31) is bonded to one Li(5), one V(16), one V(7), and one V(9) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the thirty-second O site, O(32) is bonded to one Li(6), one V(16), one V(2), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids.

Li3V8O16 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(15), one O(22), one O(3), and one O(4) atom to form distorted LiO6 octahedra that share a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(11)O6 octahedra, corners with two equivalent V(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-22°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(12) bond length is 2.11 Å. The Li(1)-O(15) bond length is 2.03 Å. The Li(1)-O(22) bond length is 2.27 Å. The Li(1)-O(3) bond length is 2.13 Å. The Li(1)-O(4) bond length is 2.46 Å. In the second Li site, Li(2) is bonded to one O(11), one O(19), one O(24), one O(29), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(14)O6 octahedra, corners with two equivalent V(6)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-21°. The Li(2)-O(11) bond length is 2.31 Å. The Li(2)-O(19) bond length is 2.20 Å. The Li(2)-O(24) bond length is 2.09 Å. The Li(2)-O(29) bond length is 2.35 Å. The Li(2)-O(5) bond length is 2.07 Å. The Li(2)-O(9) bond length is 2.24 Å. In the third Li site, Li(3) is bonded to one O(17), one O(18), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(8)O6 octahedra, and a cornercorner with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. The Li(3)-O(17) bond length is 2.00 Å. The Li(3)-O(18) bond length is 2.03 Å. The Li(3)-O(7) bond length is 2.00 Å. The Li(3)-O(8) bond length is 1.98 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(16), one O(26), and one O(28) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(14)O6 octahedra, a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(4)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, and a cornercorner with one V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Li(4)-O(13) bond length is 1.98 Å. The Li(4)-O(16) bond length is 2.05 Å. The Li(4)-O(26) bond length is 2.05 Å. The Li(4)-O(28) bond length is 1.99 Å. In the fifth Li site, Li(5) is bonded to one O(10), one O(14), one O(27), and one O(31) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(10)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(13)O6 octahedra, a cornercorner with one V(15)O6 octahedra, a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, and a cornercorner with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Li(5)-O(10) bond length is 2.02 Å. The Li(5)-O(14) bond length is 2.02 Å. The Li(5)-O(27) bond length is 2.00 Å. The Li(5)-O(31) bond length is 2.03 Å. In the sixth Li site, Li(6) is bonded to one O(20), one O(23), one O(32), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(11)O6 octahedra, a cornercorner with one V(12)O6 octahedra, a cornercorner with one V(14)O6 octahedra, a cornercorner with one V(15)O6 octahedra, a cornercorner with one V(16)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(5)O6 octahedra, a cornercorner with one V(6)O6 octahedra, a cornercorner with one V(7)O6 octahedra, a cornercorner with one V(8)O6 octahedra, and a cornercorner with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(6)-O(20) bond length is 1.96 Å. The Li(6)-O(23) bond length is 2.00 Å. The Li(6)-O(32) bond length is 2.01 Å. The Li(6)-O(6) bond length is 2.09 Å. There are sixteen inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(15), one O(16), one O(2), one O(4), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. The V(1)-O(10) bond length is 2.04 Å. The V(1)-O(15) bond length is 1.96 Å. The V(1)-O(16) bond length is 1.90 Å. The V(1)-O(2) bond length is 2.02 Å. The V(1)-O(4) bond length is 1.91 Å. The V(1)-O(6) bond length is 2.04 Å. In the second V site, V(2) is bonded to one O(1), one O(26), one O(3), one O(30), one O(32), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. The V(2)-O(1) bond length is 2.04 Å. The V(2)-O(26) bond length is 2.01 Å. The V(2)-O(3) bond length is 1.90 Å. The V(2)-O(30) bond length is 1.87 Å. The V(2)-O(32) bond length is 1.99 Å. The V(2)-O(7) bond length is 2.09 Å. In the third V site, V(3) is bonded to one O(1), one O(2), one O(27), one O(30), one O(4), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. The V(3)-O(1) bond length is 1.99 Å. The V(3)-O(2) bond length is 2.02 Å. The V(3)-O(27) bond length is 2.13 Å. The V(3)-O(30) bond length is 2.00 Å. The V(3)-O(4) bond length is 2.08 Å. The V(3)-O(8) bond length is 2.09 Å. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(13), one O(3), one O(5), and one O(7) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. The V(4)-O(11) bond length is 2.14 Å. The V(4)-O(12) bond length is 1.90 Å. The V(4)-O(13) bond length is 1.99 Å. The V(4)-O(3) bond length is 2.02 Å. The V(4)-O(5) bond length is 1.88 Å. The V(4)-O(7) bond length is 1.95 Å. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(14), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(7)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. The V(5)-O(11) bond length is 1.89 Å. The V(5)-O(12) bond length is 2.00 Å. The V(5)-O(14) bond length is 2.00 Å. The V(5)-O(4) bond length is 1.98 Å. The V(5)-O(6) bond length is 2.01 Å. The V(5)-O(8) bond length is 1.96 Å. In the sixth V site, V(6) is bonded to one O(10), one O(16), one O(32), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. The V(6)-O(10) bond length is 2.03 Å. The V(6)-O(16) bond length is 2.07 Å. The V(6)-O(32) bond length is 2.02 Å. The V(6)-O(5) bond length is 2.14 Å. The V(6)-O(7) bond length is 2.01 Å. The V(6)-O(9) bond length is 2.14 Å. In the seventh V site, V(7) is bonded to one O(2), one O(25), one O(28), one O(31), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(3)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The V(7)-O(2) bond length is 1.88 Å. The V(7)-O(25) bond length is 1.99 Å. The V(7)-O(28) bond length is 2.06 Å. The V(7)-O(31) bond length is 1.92 Å. The V(7)-O(6) bond length is 2.03 Å. The V(7)-O(8) bond length is 1.97 Å. In the eighth V site, V(8) is bonded to one O(15), one O(16), one O(17), one O(19), one O(23), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(15)O6 octahedra, and an edgeedge with one V(6)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. The V(8)-O(15) bond length is 2.02 Å. The V(8)-O(16) bond length is 2.10 Å. The V(8)-O(17) bond length is 2.07 Å. The V(8)-O(19) bond length is 2.02 Å. The V(8)-O(23) bond length is 2.05 Å. The V(8)-O(9) bond length is 2.06 Å. In the ninth V site, V(9) is bonded to one O(18), one O(20), one O(24), one O(25), one O(29), and one O(31) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(16)O6 octahedra, and an edgeedge with one V(7)O6 octahedra. The V(9)-O(18) bond length is 2.00 Å. The V(9)-O(20) bond length is 2.01 Å. The V(9)-O(24) bond length is 1.90 Å. The V(9)-O(25) bond length is 1.90 Å. The V(9)-O(29) bond length is 2.00 Å. The V(9)-O(31) bond length is 2.04 Å. In the tenth V site, V(10) is bonded to one O(11), one O(13), one O(14), one O(17), one O(19), and one O(21) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. The V(10)-O(11) bond length is 2.00 Å. The V(10)-O(13) bond length is 2.03 Å. The V(10)-O(14) bond length is 2.02 Å. The V(10)-O(17) bond length is 1.98 Å. The V(10)-O(19) bond length is 1.95 Å. The V(10)-O(21) bond length is 1.87 Å. In the eleventh V site, V(11) is bonded to one O(12), one O(13), one O(14), one O(18), one O(20), and one O(22) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(5)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. The V(11)-O(12) bond length is 2.12 Å. The V(11)-O(13) bond length is 2.01 Å. The V(11)-O(14) bond length is 2.03 Å. The V(11)-O(18) bond length is 2.03 Å. The V(11)-O(20) bond length is 2.01 Å. The V(11)-O(22) bond length is 2.12 Å. In the twelfth V site, V(12) is bonded to one O(17), one O(21), one O(23), one O(26), one O(27), and one O(30) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one V(8)O6 octahedra. The V(12)-O(17) bond length is 2.03 Å. The V(12)-O(21) bond length is 2.06 Å. The V(12)-O(23) bond length is 2.06 Å. The V(12)-O(26) bond length is 2.03 Å. The V(12)-O(27) bond length is 2.06 Å. The V(12)-O(30) bond length is 2.04 Å. In the thirteenth V site, V(13) is bonded to one O(1), one O(18), one O(22), one O(24), one O(26), and one O(27) atom to form VO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(15)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. The V(13)-O(1) bond length is 1.98 Å. The V(13)-O(18) bond length is 2.00 Å. The V(13)-O(22) bond length is 1.95 Å. The V(13)-O(24) bond length is 2.07 Å. The V(13)-O(26) bond length is 2.00 Å. The V(13)-O(27) bond length is 1.87 Å. In the fourteenth V site, V(14) is bonded to one O(19), one O(21), one O(23), one O(25), one O(28), and one O(29) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one V(10)O6 octahedra, an edgeedge with one V(12)O6 octahedra, an edgeedge with one V(16)O6 octahedra, an edgeedge with one V(7)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The V(14)-O(19) bond length is 2.04 Å. The V(14)-O(21) bond length is 1.97 Å. The V(14)-O(23) bond length is 1.93 Å. The V(14)-O(25) bond length is 2.01 Å. The V(14)-O(28) bond length is 1.95 Å. The V(14)-O(29) bond length is 1.97 Å. In the fifteenth V site, V(15) is bonded to one O(10), one O(15), one O(20), one O(22), one O(24), and one O(9) atom to form VO6 octahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(11)O6 octahedra, an edgeedge with one V(13)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(8)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The V(15)-O(10) bond length is 1.99 Å. The V(15)-O(15) bond length is 2.03 Å. The V(15)-O(20) bond length is 2.00 Å. The V(15)-O(22) bond length is 1.93 Å. The V(15)-O(24) bond length is 2.09 Å. The V(15)-O(9) bond length is 1.84 Å. In the sixteenth V site, V(16) is bonded to one O(28), one O(29), one O(3), one O(31), one O(32), and one O(5) atom to form VO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one V(14)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one V(4)O6 octahedra, an edgeedge with one V(6)O6 octahedra, an edgeedge with one V(7)O6 octahedra, and an edgeedge with one V(9)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. The V(16)-O(28) bond length is 2.02 Å. The V(16)-O(29) bond length is 2.01 Å. The V(16)-O(3) bond length is 2.11 Å. The V(16)-O(31) bond length is 2.12 Å. The V(16)-O(32) bond length is 2.02 Å. The V(16)-O(5) bond length is 2.04 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(13), one V(2), and one V(3) atom to form corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one V(7) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(16), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one V(16), one V(4), and one V(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(6), one V(1), one V(5), and one V(7) atom. In the seventh O site, O(7) is bonded to one Li(3), one V(2), one V(4), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(3), one V(5), and one V(7) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(15), one V(6), and one V(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(5), one V(1), one V(15), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(10), one V(4), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one V(11), one V(4), and one V(5) atom. In the thirteenth O site, O(13) is bonded to one Li(4), one V(10), one V(11), and one V(4) atom to form a mixture of distorted corner and edge-sharing OLiV3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(5), one V(10), one V(11), and one V(5) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(1), one V(1), one V(15), and one V(8) atom to form a mixture of corner and edge-sharing OLiV3 trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), one V(1), one V(6), and one V(8) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(10), one V(12), and one V(8) atom. In the eighteenth O site, O(18) is bonded to one Li(3), one V(11), one V(13), and one V(9) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(10), one V(14), and one V(8) atom. In the twentieth O site, O(20) is bonded to one Li(6), one V(11), one V(15), and one V(9) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one V(10), one V(12), and one V(14) atom. In the twenty-second O site, O(22) is bonded in a see-saw-like geometry to one Li(1), one V(11), one V(13), and one V(15) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one V(12), one V(14), and one V(8) atom. In the twenty-fourth O site, O(24) is bonded to one Li(2), one V(13), one V(15), and one V(9) atom to form a mixture of corner and edge-sharing OLiV3 trigonal pyramids. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one V(14), one V(7), and one V(9) atom. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(12), one V(13), and one V(2) atom. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Li(5), one V(12), one V(13), and one V(3) atom. In the twenty-eighth O site, O(28) is bonded to one Li(4), one V(14), one V(16), and one V(7) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the twenty-ninth O site, O(29) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(14), one V(16), and one V(9) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal non-coplanar geometry to one V(12), one V(2), and one V(3) atom. In the thirty-first O site, O(31) is bonded to one Li(5), one V(16), one V(7), and one V(9) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the thirty-second O site, O(32) is bonded to one Li(6), one V(16), one V(2), and one V(6) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids.

[CIF] data_Li3V8O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.492 _cell_length_b 8.521 _cell_length_c 10.285 _cell_angle_alpha 114.183 _cell_angle_beta 114.293 _cell_angle_gamma 89.372 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3V8O16 _chemical_formula_sum 'Li6 V16 O32' _cell_volume 607.609 _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 0.400 0.139 0.760 1.0 Li Li1 1 0.876 0.126 0.239 1.0 Li Li2 1 0.684 0.433 0.617 1.0 Li Li3 1 0.304 0.557 0.372 1.0 Li Li4 1 0.060 0.809 0.876 1.0 Li Li5 1 0.439 0.688 0.123 1.0 V V6 1 0.245 0.251 0.997 1.0 V V7 1 0.502 0.992 0.496 1.0 V V8 1 0.864 0.128 0.753 1.0 V V9 1 0.260 0.253 0.502 1.0 V V10 1 0.110 0.369 0.737 1.0 V V11 1 0.367 0.120 0.245 1.0 V V12 1 0.992 0.496 0.992 1.0 V V13 1 0.619 0.371 0.233 1.0 V V14 1 0.745 0.739 0.997 1.0 V V15 1 0.994 0.504 0.496 1.0 V V16 1 0.371 0.622 0.747 1.0 V V17 1 0.743 0.745 0.499 1.0 V V18 1 0.630 0.866 0.750 1.0 V V19 1 0.875 0.627 0.252 1.0 V V20 1 0.494 0.992 0.001 1.0 V V21 1 0.129 0.869 0.259 1.0 O O22 1 0.624 0.093 0.738 1.0 O O23 1 0.006 0.276 0.990 1.0 O O24 1 0.285 0.019 0.507 1.0 O O25 1 0.115 0.155 0.770 1.0 O O26 1 0.136 0.118 0.280 1.0 O O27 1 0.223 0.480 0.977 1.0 O O28 1 0.480 0.231 0.484 1.0 O O29 1 0.890 0.373 0.758 1.0 O O30 1 0.604 0.123 0.218 1.0 O O31 1 0.262 0.016 0.004 1.0 O O32 1 0.015 0.279 0.513 1.0 O O33 1 0.339 0.364 0.726 1.0 O O34 1 0.238 0.489 0.509 1.0 O O35 1 0.128 0.602 0.736 1.0 O O36 1 0.474 0.228 0.996 1.0 O O37 1 0.367 0.350 0.223 1.0 O O38 1 0.752 0.499 0.479 1.0 O O39 1 0.616 0.637 0.759 1.0 O O40 1 0.870 0.394 0.264 1.0 O O41 1 0.503 0.751 0.986 1.0 O O42 1 0.978 0.718 0.485 1.0 O O43 1 0.413 0.880 0.773 1.0 O O44 1 0.650 0.620 0.254 1.0 O O45 1 0.735 0.961 0.995 1.0 O O46 1 0.769 0.525 0.013 1.0 O O47 1 0.511 0.766 0.512 1.0 O O48 1 0.846 0.873 0.744 1.0 O O49 1 0.097 0.623 0.237 1.0 O O50 1 0.882 0.848 0.234 1.0 O O51 1 0.731 0.992 0.517 1.0 O O52 1 0.990 0.729 0.008 1.0 O O53 1 0.366 0.890 0.260 1.0 [/CIF]

Dy2Te3

Fddd

orthorhombic

Dy2Te3 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of edge and corner-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Dy site, Dy(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of edge and corner-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to two equivalent Dy(1) and two equivalent Dy(2) atoms. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to two equivalent Dy(1) and two equivalent Dy(2) atoms.

Dy2Te3 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of edge and corner-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. Both Dy(1)-Te(1) bond lengths are 3.08 Å. There are two shorter (3.07 Å) and two longer (3.09 Å) Dy(1)-Te(2) bond lengths. In the second Dy site, Dy(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of edge and corner-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Dy(2)-Te(1) bond lengths are 3.08 Å. All Dy(2)-Te(2) bond lengths are 3.07 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to two equivalent Dy(1) and two equivalent Dy(2) atoms. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to two equivalent Dy(1) and two equivalent Dy(2) atoms.

[CIF] data_Dy2Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.551 _cell_length_b 7.551 _cell_length_c 13.778 _cell_angle_alpha 100.569 _cell_angle_beta 100.569 _cell_angle_gamma 109.306 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Te3 _chemical_formula_sum 'Dy8 Te12' _cell_volume 703.135 _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 0.708 0.958 0.916 1.0 Dy Dy1 1 0.542 0.792 0.584 1.0 Dy Dy2 1 0.292 0.042 0.084 1.0 Dy Dy3 1 0.458 0.208 0.416 1.0 Dy Dy4 1 0.374 0.624 0.248 1.0 Dy Dy5 1 0.876 0.126 0.252 1.0 Dy Dy6 1 0.626 0.376 0.752 1.0 Dy Dy7 1 0.124 0.874 0.748 1.0 Te Te8 1 0.874 0.124 0.750 1.0 Te Te9 1 0.376 0.626 0.750 1.0 Te Te10 1 0.126 0.876 0.250 1.0 Te Te11 1 0.624 0.374 0.250 1.0 Te Te12 1 0.544 0.796 0.085 1.0 Te Te13 1 0.704 0.956 0.415 1.0 Te Te14 1 0.211 0.459 0.415 1.0 Te Te15 1 0.041 0.289 0.085 1.0 Te Te16 1 0.456 0.204 0.915 1.0 Te Te17 1 0.296 0.044 0.585 1.0 Te Te18 1 0.789 0.541 0.585 1.0 Te Te19 1 0.959 0.711 0.915 1.0 [/CIF]

MgHg2

C2/c

monoclinic

MgHg2 is Titanium Disilicide-like structured and crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 10-coordinate geometry to ten equivalent Hg(1) atoms. Hg(1) is bonded in a 10-coordinate geometry to five equivalent Mg(1) and five equivalent Hg(1) atoms.

MgHg2 is Titanium Disilicide-like structured and crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 10-coordinate geometry to ten equivalent Hg(1) atoms. There are a spread of Mg(1)-Hg(1) bond distances ranging from 2.97-3.26 Å. Hg(1) is bonded in a 10-coordinate geometry to five equivalent Mg(1) and five equivalent Hg(1) atoms. There are a spread of Hg(1)-Hg(1) bond distances ranging from 2.96-3.27 Å.

[CIF] data_MgHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.178 _cell_length_b 5.178 _cell_length_c 6.804 _cell_angle_alpha 61.499 _cell_angle_beta 61.499 _cell_angle_gamma 59.376 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgHg2 _chemical_formula_sum 'Mg2 Hg4' _cell_volume 131.156 _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 0.894 0.106 0.750 1.0 Mg Mg1 1 0.106 0.894 0.250 1.0 Hg Hg2 1 0.228 0.440 0.746 1.0 Hg Hg3 1 0.772 0.560 0.254 1.0 Hg Hg4 1 0.440 0.228 0.246 1.0 Hg Hg5 1 0.560 0.772 0.754 1.0 [/CIF]

SrTm2O4

Pnma

orthorhombic

SrTm2O4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the second Tm site, Tm(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1) and three equivalent Tm(2) atoms to form a mixture of distorted corner and edge-sharing OSr2Tm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Sr(1), one Tm(2), and two equivalent Tm(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Tm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Sr(1) and three equivalent Tm(1) atoms to form a mixture of corner and edge-sharing OSr2Tm3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Tm(1), and two equivalent Tm(2) atoms.

SrTm2O4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Sr(1)-O(1) bond lengths are 2.60 Å. There is one shorter (2.75 Å) and one longer (2.82 Å) Sr(1)-O(2) bond length. Both Sr(1)-O(3) bond lengths are 2.58 Å. Both Sr(1)-O(4) bond lengths are 2.72 Å. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. The Tm(1)-O(4) bond length is 2.23 Å. Both Tm(1)-O(2) bond lengths are 2.18 Å. There is one shorter (2.26 Å) and two longer (2.30 Å) Tm(1)-O(3) bond lengths. In the second Tm site, Tm(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. The Tm(2)-O(2) bond length is 2.21 Å. Both Tm(2)-O(4) bond lengths are 2.26 Å. There is one shorter (2.21 Å) and two longer (2.28 Å) Tm(2)-O(1) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1) and three equivalent Tm(2) atoms to form a mixture of distorted corner and edge-sharing OSr2Tm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Sr(1), one Tm(2), and two equivalent Tm(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Tm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Sr(1) and three equivalent Tm(1) atoms to form a mixture of corner and edge-sharing OSr2Tm3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Tm(1), and two equivalent Tm(2) atoms.

[CIF] data_SrTm2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.346 _cell_length_b 9.971 _cell_length_c 11.747 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTm2O4 _chemical_formula_sum 'Sr4 Tm8 O16' _cell_volume 391.951 _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 Sr Sr0 1 0.750 0.254 0.850 1.0 Sr Sr1 1 0.250 0.746 0.150 1.0 Sr Sr2 1 0.750 0.754 0.650 1.0 Sr Sr3 1 0.250 0.246 0.350 1.0 Tm Tm4 1 0.250 0.578 0.891 1.0 Tm Tm5 1 0.750 0.422 0.109 1.0 Tm Tm6 1 0.250 0.078 0.609 1.0 Tm Tm7 1 0.750 0.922 0.391 1.0 Tm Tm8 1 0.750 0.926 0.888 1.0 Tm Tm9 1 0.250 0.074 0.112 1.0 Tm Tm10 1 0.750 0.426 0.612 1.0 Tm Tm11 1 0.250 0.574 0.388 1.0 O O12 1 0.250 0.575 0.576 1.0 O O13 1 0.750 0.425 0.424 1.0 O O14 1 0.250 0.075 0.924 1.0 O O15 1 0.750 0.925 0.076 1.0 O O16 1 0.250 0.482 0.217 1.0 O O17 1 0.750 0.518 0.783 1.0 O O18 1 0.250 0.982 0.283 1.0 O O19 1 0.750 0.018 0.717 1.0 O O20 1 0.250 0.877 0.520 1.0 O O21 1 0.750 0.123 0.480 1.0 O O22 1 0.250 0.377 0.980 1.0 O O23 1 0.750 0.623 0.020 1.0 O O24 1 0.750 0.710 0.330 1.0 O O25 1 0.250 0.290 0.670 1.0 O O26 1 0.750 0.210 0.170 1.0 O O27 1 0.250 0.790 0.830 1.0 [/CIF]

RbNaCd3O4

Cm

monoclinic

RbNaCd3O4 crystallizes in the monoclinic Cm space group. Rb(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Na(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form NaO4 trigonal pyramids that share corners with two equivalent Na(1)O4 trigonal pyramids, corners with three equivalent Cd(2)O4 trigonal pyramids, corners with three equivalent Cd(3)O4 trigonal pyramids, and edges with two equivalent Cd(1)O4 tetrahedra. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form CdO4 tetrahedra that share corners with two equivalent Cd(1)O4 tetrahedra, corners with three equivalent Cd(2)O4 trigonal pyramids, corners with three equivalent Cd(3)O4 trigonal pyramids, and edges with two equivalent Na(1)O4 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CdO4 trigonal pyramids that share corners with three equivalent Cd(1)O4 tetrahedra, corners with two equivalent Cd(2)O4 trigonal pyramids, corners with three equivalent Na(1)O4 trigonal pyramids, and edges with two equivalent Cd(3)O4 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form CdO4 trigonal pyramids that share corners with three equivalent Cd(1)O4 tetrahedra, corners with two equivalent Cd(3)O4 trigonal pyramids, corners with three equivalent Na(1)O4 trigonal pyramids, and edges with two equivalent Cd(2)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Na(1), one Cd(2), and two equivalent Cd(3) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Cd(1), one Cd(3), and two equivalent Cd(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Na(1), one Cd(1), and one Cd(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Na(1), one Cd(3), and two equivalent Cd(1) atoms.

RbNaCd3O4 crystallizes in the monoclinic Cm space group. Rb(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Rb(1)-O(1) bond lengths are 3.22 Å. Both Rb(1)-O(2) bond lengths are 3.26 Å. Both Rb(1)-O(3) bond lengths are 3.14 Å. Both Rb(1)-O(4) bond lengths are 3.26 Å. Na(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form NaO4 trigonal pyramids that share corners with two equivalent Na(1)O4 trigonal pyramids, corners with three equivalent Cd(2)O4 trigonal pyramids, corners with three equivalent Cd(3)O4 trigonal pyramids, and edges with two equivalent Cd(1)O4 tetrahedra. The Na(1)-O(1) bond length is 2.29 Å. The Na(1)-O(4) bond length is 2.44 Å. Both Na(1)-O(3) bond lengths are 2.29 Å. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form CdO4 tetrahedra that share corners with two equivalent Cd(1)O4 tetrahedra, corners with three equivalent Cd(2)O4 trigonal pyramids, corners with three equivalent Cd(3)O4 trigonal pyramids, and edges with two equivalent Na(1)O4 trigonal pyramids. The Cd(1)-O(2) bond length is 2.23 Å. The Cd(1)-O(3) bond length is 2.24 Å. Both Cd(1)-O(4) bond lengths are 2.25 Å. In the second Cd site, Cd(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form CdO4 trigonal pyramids that share corners with three equivalent Cd(1)O4 tetrahedra, corners with two equivalent Cd(2)O4 trigonal pyramids, corners with three equivalent Na(1)O4 trigonal pyramids, and edges with two equivalent Cd(3)O4 trigonal pyramids. The Cd(2)-O(1) bond length is 2.32 Å. The Cd(2)-O(3) bond length is 2.14 Å. Both Cd(2)-O(2) bond lengths are 2.28 Å. In the third Cd site, Cd(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form CdO4 trigonal pyramids that share corners with three equivalent Cd(1)O4 tetrahedra, corners with two equivalent Cd(3)O4 trigonal pyramids, corners with three equivalent Na(1)O4 trigonal pyramids, and edges with two equivalent Cd(2)O4 trigonal pyramids. The Cd(3)-O(2) bond length is 2.43 Å. The Cd(3)-O(4) bond length is 2.18 Å. Both Cd(3)-O(1) bond lengths are 2.22 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Na(1), one Cd(2), and two equivalent Cd(3) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Cd(1), one Cd(3), and two equivalent Cd(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Rb(1), two equivalent Na(1), one Cd(1), and one Cd(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Na(1), one Cd(3), and two equivalent Cd(1) atoms.

[CIF] data_RbNaCd3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.826 _cell_length_b 6.826 _cell_length_c 9.266 _cell_angle_alpha 47.462 _cell_angle_beta 47.462 _cell_angle_gamma 31.869 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNaCd3O4 _chemical_formula_sum 'Rb1 Na1 Cd3 O4' _cell_volume 162.094 _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 0.999 0.999 0.999 1.0 Na Na1 1 0.180 0.180 0.450 1.0 Cd Cd2 1 0.808 0.808 0.555 1.0 Cd Cd3 1 0.377 0.377 0.806 1.0 Cd Cd4 1 0.631 0.631 0.192 1.0 O O5 1 0.238 0.238 0.152 1.0 O O6 1 0.766 0.766 0.833 1.0 O O7 1 0.598 0.598 0.647 1.0 O O8 1 0.403 0.403 0.366 1.0 [/CIF]

Sr2MnWO6

Fm-3m

cubic

Sr2MnWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 Sr(1)O12 cuboctahedra, faces with four equivalent W(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Sr(1), one W(1), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4MnW octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Sr2MnWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. 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 Sr(1)O12 cuboctahedra, faces with four equivalent W(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.89 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 1.95 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(1) bond lengths are 2.13 Å. O(1) is bonded to four equivalent Sr(1), one W(1), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4MnW octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Sr2MnWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.767 _cell_length_b 5.767 _cell_length_c 5.767 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnWO6 _chemical_formula_sum 'Sr2 Mn1 W1 O6' _cell_volume 135.639 _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 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Mn Mn2 1 0.000 0.000 0.000 1.0 W W3 1 0.500 0.500 0.500 1.0 O O4 1 0.739 0.261 0.261 1.0 O O5 1 0.261 0.739 0.739 1.0 O O6 1 0.739 0.261 0.739 1.0 O O7 1 0.261 0.739 0.261 1.0 O O8 1 0.739 0.739 0.261 1.0 O O9 1 0.261 0.261 0.739 1.0 [/CIF]

NaSb5O8

P-1

triclinic

NaSb5O8 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the second Sb site, Sb(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(8) atoms. In the third Sb site, Sb(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(5), and two equivalent O(6) atoms. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(6), and one O(7) atom. In the fifth Sb site, Sb(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sb(4), and one Sb(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Sb(3) and two equivalent Sb(5) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sb(2), and one Sb(5) atom. In the fourth O site, O(4) is bonded to one Na(1), one Sb(1), one Sb(2), and one Sb(4) atom to form a mixture of distorted edge and corner-sharing ONaSb3 trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Na(1), one Sb(1), and one Sb(3) atom to form distorted ONa2Sb2 tetrahedra that share a cornercorner with one O(4)NaSb3 trigonal pyramid, an edgeedge with one O(5)Na2Sb2 tetrahedra, and an edgeedge with one O(4)NaSb3 trigonal pyramid. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(4), and two equivalent Sb(3) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sb(1), and one Sb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Sb(1), and two equivalent Sb(2) atoms.

NaSb5O8 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. The Na(1)-O(1) bond length is 2.52 Å. The Na(1)-O(3) bond length is 2.40 Å. The Na(1)-O(4) bond length is 2.79 Å. The Na(1)-O(7) bond length is 2.52 Å. The Na(1)-O(8) bond length is 2.91 Å. There is one shorter (2.31 Å) and one longer (2.53 Å) Na(1)-O(5) bond length. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Sb(1)-O(4) bond length is 2.52 Å. The Sb(1)-O(5) bond length is 1.96 Å. The Sb(1)-O(6) bond length is 2.63 Å. The Sb(1)-O(7) bond length is 2.04 Å. The Sb(1)-O(8) bond length is 2.04 Å. In the second Sb site, Sb(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(8) atoms. The Sb(2)-O(3) bond length is 1.97 Å. The Sb(2)-O(4) bond length is 2.07 Å. There is one shorter (2.02 Å) and one longer (2.26 Å) Sb(2)-O(8) bond length. In the third Sb site, Sb(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(5), and two equivalent O(6) atoms. The Sb(3)-O(2) bond length is 2.03 Å. The Sb(3)-O(5) bond length is 2.08 Å. There is one shorter (1.99 Å) and one longer (2.27 Å) Sb(3)-O(6) bond length. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(6), and one O(7) atom. The Sb(4)-O(1) bond length is 2.00 Å. The Sb(4)-O(4) bond length is 2.01 Å. The Sb(4)-O(6) bond length is 2.53 Å. The Sb(4)-O(7) bond length is 1.96 Å. In the fifth Sb site, Sb(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Sb(5)-O(1) bond length is 1.98 Å. The Sb(5)-O(3) bond length is 2.01 Å. There is one shorter (2.01 Å) and one longer (2.45 Å) Sb(5)-O(2) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sb(4), and one Sb(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Sb(3) and two equivalent Sb(5) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sb(2), and one Sb(5) atom. In the fourth O site, O(4) is bonded to one Na(1), one Sb(1), one Sb(2), and one Sb(4) atom to form a mixture of distorted edge and corner-sharing ONaSb3 trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Na(1), one Sb(1), and one Sb(3) atom to form distorted ONa2Sb2 tetrahedra that share a cornercorner with one O(4)NaSb3 trigonal pyramid, an edgeedge with one O(5)Na2Sb2 tetrahedra, and an edgeedge with one O(4)NaSb3 trigonal pyramid. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(4), and two equivalent Sb(3) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Sb(1), and one Sb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Sb(1), and two equivalent Sb(2) atoms.

[CIF] data_NaSb5O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.170 _cell_length_b 7.366 _cell_length_c 9.696 _cell_angle_alpha 106.193 _cell_angle_beta 106.355 _cell_angle_gamma 85.324 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSb5O8 _chemical_formula_sum 'Na2 Sb10 O16' _cell_volume 471.886 _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 0.251 0.566 0.966 1.0 Na Na1 1 0.749 0.434 0.034 1.0 Sb Sb2 1 0.542 0.825 0.276 1.0 Sb Sb3 1 0.458 0.175 0.724 1.0 Sb Sb4 1 0.747 0.939 0.027 1.0 Sb Sb5 1 0.253 0.061 0.973 1.0 Sb Sb6 1 0.536 0.397 0.331 1.0 Sb Sb7 1 0.464 0.603 0.669 1.0 Sb Sb8 1 0.107 0.763 0.335 1.0 Sb Sb9 1 0.893 0.237 0.665 1.0 Sb Sb10 1 0.969 0.694 0.659 1.0 Sb Sb11 1 0.031 0.306 0.341 1.0 O O12 1 0.066 0.488 0.234 1.0 O O13 1 0.934 0.512 0.766 1.0 O O14 1 0.824 0.457 0.426 1.0 O O15 1 0.176 0.543 0.574 1.0 O O16 1 0.813 0.192 0.163 1.0 O O17 1 0.187 0.808 0.837 1.0 O O18 1 0.850 0.806 0.196 1.0 O O19 1 0.150 0.194 0.804 1.0 O O20 1 0.542 0.553 0.183 1.0 O O21 1 0.458 0.447 0.817 1.0 O O22 1 0.442 0.641 0.440 1.0 O O23 1 0.558 0.359 0.560 1.0 O O24 1 0.755 0.183 0.798 1.0 O O25 1 0.245 0.817 0.202 1.0 O O26 1 0.497 0.106 0.920 1.0 O O27 1 0.503 0.894 0.080 1.0 [/CIF]

KSrTbSbO6

F-43m

cubic

KSrTbSbO6 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 Sb(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 Sb(1)O6 octahedra. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Sb(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. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 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 Sb(1) atom.

KSrTbSbO6 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 Sb(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.96 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 Sb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.96 Å. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Sb(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 2.22 Å. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 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 Sb(1)-O(1) bond lengths are 1.97 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), one Tb(1), and one Sb(1) atom.

[CIF] data_KSrTbSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.924 _cell_length_b 5.924 _cell_length_c 5.924 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrTbSbO6 _chemical_formula_sum 'K1 Sr1 Tb1 Sb1 O6' _cell_volume 147.012 _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 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 0.500 0.500 0.500 1.0 Sb Sb3 1 0.000 1.000 0.000 1.0 O O4 1 0.765 0.235 0.235 1.0 O O5 1 0.235 0.765 0.765 1.0 O O6 1 0.765 0.235 0.765 1.0 O O7 1 0.235 0.765 0.235 1.0 O O8 1 0.765 0.765 0.235 1.0 O O9 1 0.235 0.235 0.765 1.0 [/CIF]

Cr21(MoC3)2

Fm-3m

cubic

Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. Mo(1) is bonded in a distorted tetrahedral geometry to four equivalent Cr(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a cuboctahedral geometry to twelve equivalent Cr(3) atoms. In the second Cr site, Cr(2) is bonded to one Mo(1) and three equivalent C(1) atoms to form a mixture of distorted corner and edge-sharing CrMoC3 tetrahedra. In the third Cr site, Cr(3) is bonded in a bent 150 degrees geometry to one Cr(1) and two equivalent C(1) atoms. C(1) is bonded in a 8-coordinate geometry to four equivalent Cr(2) and four equivalent Cr(3) atoms.

Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. Mo(1) is bonded in a distorted tetrahedral geometry to four equivalent Cr(2) atoms. All Mo(1)-Cr(2) bond lengths are 2.45 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a cuboctahedral geometry to twelve equivalent Cr(3) atoms. All Cr(1)-Cr(3) bond lengths are 2.53 Å. In the second Cr site, Cr(2) is bonded to one Mo(1) and three equivalent C(1) atoms to form a mixture of distorted corner and edge-sharing CrMoC3 tetrahedra. All Cr(2)-C(1) bond lengths are 2.08 Å. In the third Cr site, Cr(3) is bonded in a bent 150 degrees geometry to one Cr(1) and two equivalent C(1) atoms. Both Cr(3)-C(1) bond lengths are 2.12 Å. C(1) is bonded in a 8-coordinate geometry to four equivalent Cr(2) and four equivalent Cr(3) atoms.

[CIF] data_Cr21(MoC3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.478 _cell_length_b 7.478 _cell_length_c 7.478 _cell_angle_alpha 59.999 _cell_angle_beta 59.999 _cell_angle_gamma 59.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr21(MoC3)2 _chemical_formula_sum 'Cr21 Mo2 C6' _cell_volume 295.683 _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 Cr Cr0 1 1.000 1.000 0.000 1.0 Cr Cr1 1 0.616 0.616 0.152 1.0 Cr Cr2 1 0.616 0.152 0.616 1.0 Cr Cr3 1 0.152 0.616 0.616 1.0 Cr Cr4 1 0.616 0.616 0.616 1.0 Cr Cr5 1 0.384 0.384 0.848 1.0 Cr Cr6 1 0.384 0.848 0.384 1.0 Cr Cr7 1 0.848 0.384 0.384 1.0 Cr Cr8 1 0.384 0.384 0.384 1.0 Cr Cr9 1 1.000 0.000 0.339 1.0 Cr Cr10 1 0.661 1.000 0.339 1.0 Cr Cr11 1 1.000 0.661 0.339 1.0 Cr Cr12 1 0.661 0.339 0.000 1.0 Cr Cr13 1 1.000 0.339 0.000 1.0 Cr Cr14 1 1.000 0.339 0.661 1.0 Cr Cr15 1 0.339 0.661 0.000 1.0 Cr Cr16 1 0.339 0.000 0.661 1.0 Cr Cr17 1 0.339 1.000 0.000 1.0 Cr Cr18 1 1.000 1.000 0.661 1.0 Cr Cr19 1 1.000 0.661 0.000 1.0 Cr Cr20 1 0.661 1.000 0.000 1.0 Mo Mo21 1 0.750 0.750 0.750 1.0 Mo Mo22 1 0.250 0.250 0.250 1.0 C C23 1 0.724 0.724 0.276 1.0 C C24 1 0.276 0.724 0.276 1.0 C C25 1 0.724 0.276 0.276 1.0 C C26 1 0.276 0.276 0.724 1.0 C C27 1 0.724 0.276 0.724 1.0 C C28 1 0.276 0.724 0.724 1.0 [/CIF]

PbMn(SO4)2

P4_12_12

tetragonal

PbMn(SO4)2 crystallizes in the tetragonal P4_12_12 space group. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(1) atoms. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Pb(1), and one S(1) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(1) atom.

PbMn(SO4)2 crystallizes in the tetragonal P4_12_12 space group. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Both Mn(1)-O(2) bond lengths are 2.19 Å. Both Mn(1)-O(3) bond lengths are 2.23 Å. Both Mn(1)-O(4) bond lengths are 2.28 Å. Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(1) atoms. Both Pb(1)-O(4) bond lengths are 2.56 Å. There are two shorter (2.62 Å) and two longer (2.74 Å) Pb(1)-O(1) bond lengths. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. The S(1)-O(1) bond length is 1.49 Å. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(3) bond length is 1.49 Å. The S(1)-O(4) bond length is 1.50 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Pb(1), and one S(1) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one S(1) atom.

[CIF] data_MnPb(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.859 _cell_length_b 6.859 _cell_length_c 13.990 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPb(SO4)2 _chemical_formula_sum 'Mn4 Pb4 S8 O32' _cell_volume 658.178 _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 0.166 0.166 0.000 1.0 Mn Mn1 1 0.834 0.834 0.500 1.0 Mn Mn2 1 0.334 0.666 0.250 1.0 Mn Mn3 1 0.666 0.334 0.750 1.0 Pb Pb4 1 0.750 0.750 0.000 1.0 Pb Pb5 1 0.250 0.250 0.500 1.0 Pb Pb6 1 0.750 0.250 0.250 1.0 Pb Pb7 1 0.250 0.750 0.750 1.0 S S8 1 0.247 0.174 0.243 1.0 S S9 1 0.753 0.826 0.743 1.0 S S10 1 0.326 0.747 0.493 1.0 S S11 1 0.253 0.674 0.007 1.0 S S12 1 0.674 0.253 0.993 1.0 S S13 1 0.747 0.326 0.507 1.0 S S14 1 0.174 0.247 0.757 1.0 S S15 1 0.826 0.753 0.257 1.0 O O16 1 0.115 0.207 0.326 1.0 O O17 1 0.885 0.793 0.826 1.0 O O18 1 0.293 0.615 0.576 1.0 O O19 1 0.385 0.707 0.924 1.0 O O20 1 0.707 0.385 0.076 1.0 O O21 1 0.615 0.293 0.424 1.0 O O22 1 0.207 0.115 0.674 1.0 O O23 1 0.793 0.885 0.174 1.0 O O24 1 0.124 0.171 0.155 1.0 O O25 1 0.876 0.829 0.655 1.0 O O26 1 0.329 0.624 0.405 1.0 O O27 1 0.376 0.671 0.095 1.0 O O28 1 0.671 0.376 0.905 1.0 O O29 1 0.624 0.329 0.595 1.0 O O30 1 0.171 0.124 0.845 1.0 O O31 1 0.829 0.876 0.345 1.0 O O32 1 0.491 0.140 0.004 1.0 O O33 1 0.509 0.860 0.504 1.0 O O34 1 0.360 0.991 0.254 1.0 O O35 1 0.009 0.640 0.246 1.0 O O36 1 0.640 0.009 0.754 1.0 O O37 1 0.991 0.360 0.746 1.0 O O38 1 0.140 0.491 0.996 1.0 O O39 1 0.860 0.509 0.496 1.0 O O40 1 0.389 0.340 0.237 1.0 O O41 1 0.611 0.660 0.737 1.0 O O42 1 0.160 0.889 0.487 1.0 O O43 1 0.111 0.840 0.013 1.0 O O44 1 0.840 0.111 0.987 1.0 O O45 1 0.889 0.160 0.513 1.0 O O46 1 0.340 0.389 0.763 1.0 O O47 1 0.660 0.611 0.263 1.0 [/CIF]

LiCaSn

P-6m2

hexagonal

LiCaSn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(2), and three equivalent Sn(1) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to six equivalent Ca(1) and three equivalent Sn(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and six equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and six equivalent Ca(1) atoms.

LiCaSn crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(2), and three equivalent Sn(1) atoms. All Li(1)-Ca(1) bond lengths are 3.20 Å. The Li(1)-Sn(2) bond length is 3.29 Å. All Li(1)-Sn(1) bond lengths are 2.89 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to six equivalent Ca(1) and three equivalent Sn(2) atoms. All Li(2)-Ca(1) bond lengths are 3.37 Å. All Li(2)-Sn(2) bond lengths are 2.84 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. The Ca(1)-Ca(1) bond length is 3.61 Å. The Ca(1)-Ca(2) bond length is 3.61 Å. All Ca(1)-Sn(1) bond lengths are 3.47 Å. All Ca(1)-Sn(2) bond lengths are 3.37 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and six equivalent Sn(1) atoms. All Ca(2)-Sn(1) bond lengths are 3.27 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(1), three equivalent Ca(2), and one Sn(1) atom. The Sn(1)-Sn(1) bond length is 3.23 Å. In the second Sn site, Sn(2) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and six equivalent Ca(1) atoms.

[CIF] data_LiCaSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.924 _cell_length_b 4.924 _cell_length_c 10.833 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaSn _chemical_formula_sum 'Li3 Ca3 Sn3' _cell_volume 227.468 _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 Li Li0 1 0.333 0.667 0.799 1.0 Li Li1 1 0.667 0.333 0.495 1.0 Li Li2 1 0.333 0.667 0.192 1.0 Ca Ca3 1 0.000 0.000 0.662 1.0 Ca Ca4 1 0.000 0.000 0.328 1.0 Ca Ca5 1 0.000 0.000 0.995 1.0 Sn Sn6 1 0.667 0.333 0.846 1.0 Sn Sn7 1 0.667 0.333 0.144 1.0 Sn Sn8 1 0.333 0.667 0.495 1.0 [/CIF]

ZnSn2O5

P1

triclinic

ZnSn2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(7), and two equivalent O(10) atoms. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one O(1), one O(8), and two equivalent O(9) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), and two equivalent O(3) atoms. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(9), and two equivalent O(4) atoms. In the third Sn site, Sn(3) is bonded to one O(1), one O(5), one O(8), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. In the fourth Sn site, Sn(4) is bonded to one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(2), one Sn(2), and one Sn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(1), one Sn(1), and one Sn(4) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Sn(1) and two equivalent Sn(2) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Sn(3) and two equivalent Sn(4) atoms. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Sn(4) and two equivalent Sn(3) atoms. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one Sn(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one Sn(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn(2) and one Sn(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to two equivalent Zn(1) and one Sn(1) atom.

ZnSn2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(7), and two equivalent O(10) atoms. The Zn(1)-O(2) bond length is 2.02 Å. The Zn(1)-O(7) bond length is 1.91 Å. There is one shorter (1.97 Å) and one longer (2.28 Å) Zn(1)-O(10) bond length. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one O(1), one O(8), and two equivalent O(9) atoms. The Zn(2)-O(1) bond length is 2.04 Å. The Zn(2)-O(8) bond length is 1.91 Å. There is one shorter (1.94 Å) and one longer (2.49 Å) Zn(2)-O(9) bond length. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(4), and two equivalent O(3) atoms. The Sn(1)-O(10) bond length is 1.97 Å. The Sn(1)-O(2) bond length is 2.05 Å. The Sn(1)-O(4) bond length is 2.20 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Sn(1)-O(3) bond length. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(9), and two equivalent O(4) atoms. The Sn(2)-O(1) bond length is 2.05 Å. The Sn(2)-O(3) bond length is 2.22 Å. The Sn(2)-O(9) bond length is 1.96 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Sn(2)-O(4) bond length. In the third Sn site, Sn(3) is bonded to one O(1), one O(5), one O(8), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. The Sn(3)-O(1) bond length is 2.08 Å. The Sn(3)-O(5) bond length is 2.20 Å. The Sn(3)-O(8) bond length is 1.94 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Sn(3)-O(6) bond length. In the fourth Sn site, Sn(4) is bonded to one O(2), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing SnO5 trigonal bipyramids. The Sn(4)-O(2) bond length is 2.08 Å. The Sn(4)-O(6) bond length is 2.21 Å. The Sn(4)-O(7) bond length is 1.93 Å. There is one shorter (2.04 Å) and one longer (2.06 Å) Sn(4)-O(5) bond length. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(2), one Sn(2), and one Sn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(1), one Sn(1), and one Sn(4) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Sn(1) and two equivalent Sn(2) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Sn(3) and two equivalent Sn(4) atoms. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Sn(4) and two equivalent Sn(3) atoms. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one Sn(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one Sn(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn(2) and one Sn(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to two equivalent Zn(1) and one Sn(1) atom.

[CIF] data_ZnSn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.557 _cell_length_b 5.179 _cell_length_c 12.955 _cell_angle_alpha 92.879 _cell_angle_beta 94.018 _cell_angle_gamma 95.525 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSn2O5 _chemical_formula_sum 'Zn2 Sn4 O10' _cell_volume 236.574 _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 0.413 0.029 0.241 1.0 Zn Zn1 1 0.618 0.973 0.752 1.0 Sn Sn2 1 0.800 0.554 0.111 1.0 Sn Sn3 1 0.221 0.447 0.888 1.0 Sn Sn4 1 0.263 0.424 0.604 1.0 Sn Sn5 1 0.731 0.576 0.395 1.0 O O6 1 0.366 0.602 0.752 1.0 O O7 1 0.656 0.400 0.246 1.0 O O8 1 0.263 0.401 0.058 1.0 O O9 1 0.757 0.601 0.942 1.0 O O10 1 0.214 0.408 0.433 1.0 O O11 1 0.779 0.589 0.567 1.0 O O12 1 0.634 0.929 0.370 1.0 O O13 1 0.306 0.066 0.636 1.0 O O14 1 0.060 0.082 0.845 1.0 O O15 1 0.929 0.921 0.159 1.0 [/CIF]

Li2NbCo3O8

R-3m

trigonal

Li2NbCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Co(1) atoms to form distorted OLiNbCo2 trigonal pyramids that share corners with three equivalent O(2)LiCo3 tetrahedra, corners with nine equivalent O(1)LiNbCo2 trigonal pyramids, an edgeedge with one O(2)LiCo3 tetrahedra, and edges with two equivalent O(1)LiNbCo2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 tetrahedra that share corners with three equivalent O(2)LiCo3 tetrahedra, corners with nine equivalent O(1)LiNbCo2 trigonal pyramids, and edges with three equivalent O(1)LiNbCo2 trigonal pyramids.

Li2NbCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. The Li(1)-O(2) bond length is 2.12 Å. All Li(1)-O(1) bond lengths are 1.99 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. All Nb(1)-O(1) bond lengths are 2.03 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Both Co(1)-O(2) bond lengths are 2.00 Å. All Co(1)-O(1) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Co(1) atoms to form distorted OLiNbCo2 trigonal pyramids that share corners with three equivalent O(2)LiCo3 tetrahedra, corners with nine equivalent O(1)LiNbCo2 trigonal pyramids, an edgeedge with one O(2)LiCo3 tetrahedra, and edges with two equivalent O(1)LiNbCo2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 tetrahedra that share corners with three equivalent O(2)LiCo3 tetrahedra, corners with nine equivalent O(1)LiNbCo2 trigonal pyramids, and edges with three equivalent O(1)LiNbCo2 trigonal pyramids.

[CIF] data_Li2NbCo3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.052 _cell_length_b 6.052 _cell_length_c 6.052 _cell_angle_alpha 59.565 _cell_angle_beta 59.565 _cell_angle_gamma 59.565 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2NbCo3O8 _chemical_formula_sum 'Li2 Nb1 Co3 O8' _cell_volume 155.182 _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 0.875 0.875 0.875 1.0 Li Li1 1 0.125 0.125 0.125 1.0 Nb Nb2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.500 0.500 0.000 1.0 Co Co4 1 0.500 0.000 0.500 1.0 Co Co5 1 0.000 0.500 0.500 1.0 O O6 1 0.737 0.280 0.737 1.0 O O7 1 0.737 0.737 0.280 1.0 O O8 1 0.267 0.267 0.267 1.0 O O9 1 0.280 0.737 0.737 1.0 O O10 1 0.720 0.263 0.263 1.0 O O11 1 0.733 0.733 0.733 1.0 O O12 1 0.263 0.263 0.720 1.0 O O13 1 0.263 0.720 0.263 1.0 [/CIF]

Rb4PbO4

P-1

triclinic

Rb4PbO4 crystallizes in the triclinic P-1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent Pb(1)O4 tetrahedra, corners with two equivalent Rb(2)O5 trigonal bipyramids, and edges with two equivalent Rb(1)O4 trigonal pyramids. In the second Rb site, Rb(2) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted RbO5 trigonal bipyramids that share corners with three equivalent Pb(1)O4 tetrahedra, corners with two equivalent Rb(1)O4 trigonal pyramids, an edgeedge with one Pb(1)O4 tetrahedra, and edges with two equivalent Rb(2)O5 trigonal bipyramids. In the third Rb site, Rb(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. In the fourth Rb site, Rb(4) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(2), and two equivalent O(4) atoms. Pb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PbO4 tetrahedra that share corners with three equivalent Rb(2)O5 trigonal bipyramids, corners with four equivalent Rb(1)O4 trigonal pyramids, and an edgeedge with one Rb(2)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1), two equivalent Rb(3), and one Pb(1) atom. In the second O site, O(2) is bonded to one Rb(3), two equivalent Rb(2), two equivalent Rb(4), and one Pb(1) atom to form a mixture of edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedral tilt angles range from 11-31°. In the third O site, O(3) is bonded to one Rb(2), one Rb(3), one Rb(4), two equivalent Rb(1), and one Pb(1) atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the fourth O site, O(4) is bonded to one Rb(3), two equivalent Rb(2), two equivalent Rb(4), and one Pb(1) atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedral tilt angles range from 11-31°.

Rb4PbO4 crystallizes in the triclinic P-1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent Pb(1)O4 tetrahedra, corners with two equivalent Rb(2)O5 trigonal bipyramids, and edges with two equivalent Rb(1)O4 trigonal pyramids. There is one shorter (2.78 Å) and one longer (2.79 Å) Rb(1)-O(1) bond length. There is one shorter (2.79 Å) and one longer (2.81 Å) Rb(1)-O(3) bond length. In the second Rb site, Rb(2) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted RbO5 trigonal bipyramids that share corners with three equivalent Pb(1)O4 tetrahedra, corners with two equivalent Rb(1)O4 trigonal pyramids, an edgeedge with one Pb(1)O4 tetrahedra, and edges with two equivalent Rb(2)O5 trigonal bipyramids. The Rb(2)-O(3) bond length is 3.00 Å. There is one shorter (2.74 Å) and one longer (2.86 Å) Rb(2)-O(2) bond length. There is one shorter (2.86 Å) and one longer (2.88 Å) Rb(2)-O(4) bond length. In the third Rb site, Rb(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. The Rb(3)-O(2) bond length is 2.88 Å. The Rb(3)-O(3) bond length is 2.90 Å. The Rb(3)-O(4) bond length is 2.94 Å. There is one shorter (2.85 Å) and one longer (3.26 Å) Rb(3)-O(1) bond length. In the fourth Rb site, Rb(4) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(2), and two equivalent O(4) atoms. The Rb(4)-O(3) bond length is 2.89 Å. There is one shorter (2.89 Å) and one longer (2.94 Å) Rb(4)-O(2) bond length. There is one shorter (3.06 Å) and one longer (3.08 Å) Rb(4)-O(4) bond length. Pb(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PbO4 tetrahedra that share corners with three equivalent Rb(2)O5 trigonal bipyramids, corners with four equivalent Rb(1)O4 trigonal pyramids, and an edgeedge with one Rb(2)O5 trigonal bipyramid. The Pb(1)-O(1) bond length is 2.08 Å. The Pb(1)-O(2) bond length is 2.10 Å. The Pb(1)-O(3) bond length is 2.10 Å. The Pb(1)-O(4) bond length is 2.10 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Rb(1), two equivalent Rb(3), and one Pb(1) atom. In the second O site, O(2) is bonded to one Rb(3), two equivalent Rb(2), two equivalent Rb(4), and one Pb(1) atom to form a mixture of edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedral tilt angles range from 11-31°. In the third O site, O(3) is bonded to one Rb(2), one Rb(3), one Rb(4), two equivalent Rb(1), and one Pb(1) atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the fourth O site, O(4) is bonded to one Rb(3), two equivalent Rb(2), two equivalent Rb(4), and one Pb(1) atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedral tilt angles range from 11-31°.

[CIF] data_Rb4PbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.893 _cell_length_b 6.867 _cell_length_c 10.269 _cell_angle_alpha 78.919 _cell_angle_beta 71.525 _cell_angle_gamma 66.889 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4PbO4 _chemical_formula_sum 'Rb8 Pb2 O8' _cell_volume 422.725 _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 Rb Rb0 1 0.238 0.760 0.970 1.0 Rb Rb1 1 0.492 0.723 0.559 1.0 Rb Rb2 1 0.586 0.746 0.167 1.0 Rb Rb3 1 0.037 0.782 0.382 1.0 Rb Rb4 1 0.963 0.218 0.618 1.0 Rb Rb5 1 0.414 0.254 0.833 1.0 Rb Rb6 1 0.508 0.277 0.441 1.0 Rb Rb7 1 0.762 0.240 0.030 1.0 Pb Pb8 1 0.845 0.721 0.754 1.0 Pb Pb9 1 0.155 0.279 0.246 1.0 O O10 1 0.837 0.877 0.912 1.0 O O11 1 0.698 0.969 0.621 1.0 O O12 1 0.655 0.529 0.810 1.0 O O13 1 0.841 0.463 0.356 1.0 O O14 1 0.159 0.537 0.644 1.0 O O15 1 0.345 0.471 0.190 1.0 O O16 1 0.302 0.031 0.379 1.0 O O17 1 0.163 0.123 0.088 1.0 [/CIF]

NaSrYFeO6

F-43m

cubic

NaSrYFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Y(1)O6 octahedra, and faces with four equivalent Fe(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 Na(1)O12 cuboctahedra, faces with four equivalent Y(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Y(1)O6 octahedra, faces with four equivalent Na(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 Na(1), two equivalent Sr(1), one Y(1), and one Fe(1) atom.

NaSrYFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Y(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Na(1)-O(1) bond lengths are 2.88 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 Na(1)O12 cuboctahedra, faces with four equivalent Y(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.88 Å. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Y(1)-O(1) bond lengths are 2.20 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Y(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(1)-O(1) bond lengths are 1.87 Å. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Y(1), and one Fe(1) atom.

[CIF] data_NaSrYFeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.750 _cell_length_b 5.750 _cell_length_c 5.750 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrYFeO6 _chemical_formula_sum 'Na1 Sr1 Y1 Fe1 O6' _cell_volume 134.455 _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 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Y Y2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 O O4 1 0.771 0.229 0.229 1.0 O O5 1 0.229 0.771 0.771 1.0 O O6 1 0.771 0.229 0.771 1.0 O O7 1 0.229 0.771 0.229 1.0 O O8 1 0.771 0.771 0.229 1.0 O O9 1 0.229 0.229 0.771 1.0 [/CIF]

Li2MnF4

Cmcm

orthorhombic

Li2MnF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to one F(2), two equivalent F(1), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. Mn(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent F(2)Li2Mn2 tetrahedra, corners with ten equivalent F(3)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(3)Li3Mn2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent F(2)Li2Mn2 tetrahedra, corners with two equivalent F(3)Li3Mn2 trigonal bipyramids, an edgeedge with one F(2)Li2Mn2 tetrahedra, and edges with five equivalent F(3)Li3Mn2 trigonal bipyramids.

Li2MnF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to one F(2), two equivalent F(1), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. The Li(1)-F(2) bond length is 2.04 Å. Both Li(1)-F(1) bond lengths are 2.01 Å. There is one shorter (2.00 Å) and two longer (2.17 Å) Li(1)-F(3) bond lengths. Mn(1) is bonded in a 6-coordinate geometry to two equivalent F(2) and four equivalent F(3) atoms. Both Mn(1)-F(2) bond lengths are 2.14 Å. All Mn(1)-F(3) bond lengths are 2.22 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent F(2)Li2Mn2 tetrahedra, corners with ten equivalent F(3)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(3)Li3Mn2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent F(2)Li2Mn2 tetrahedra, corners with two equivalent F(3)Li3Mn2 trigonal bipyramids, an edgeedge with one F(2)Li2Mn2 tetrahedra, and edges with five equivalent F(3)Li3Mn2 trigonal bipyramids.

[CIF] data_Li2MnF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.053 _cell_length_b 5.053 _cell_length_c 9.902 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 145.742 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnF4 _chemical_formula_sum 'Li4 Mn2 F8' _cell_volume 142.306 _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 0.626 0.374 0.439 1.0 Li Li1 1 0.626 0.374 0.061 1.0 Li Li2 1 0.374 0.626 0.561 1.0 Li Li3 1 0.374 0.626 0.939 1.0 Mn Mn4 1 0.882 0.118 0.250 1.0 Mn Mn5 1 0.118 0.882 0.750 1.0 F F6 1 0.000 0.000 0.000 1.0 F F7 1 0.000 0.000 0.500 1.0 F F8 1 0.542 0.458 0.250 1.0 F F9 1 0.721 0.279 0.618 1.0 F F10 1 0.721 0.279 0.882 1.0 F F11 1 0.458 0.542 0.750 1.0 F F12 1 0.279 0.721 0.118 1.0 F F13 1 0.279 0.721 0.382 1.0 [/CIF]

LiBa3

I4/mmm

tetragonal

LiBa3 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent Ba(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. In the second Ba site, Ba(2) is bonded to four equivalent Li(1) and eight equivalent Ba(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaBa8Li4 cuboctahedra.

LiBa3 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent Ba(2) atoms. All Li(1)-Ba(2) bond lengths are 4.11 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. All Ba(1)-Ba(1) bond lengths are 4.11 Å. All Ba(1)-Ba(2) bond lengths are 4.36 Å. In the second Ba site, Ba(2) is bonded to four equivalent Li(1) and eight equivalent Ba(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaBa8Li4 cuboctahedra.

[CIF] data_Ba3Li _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.688 _cell_length_b 7.688 _cell_length_c 7.688 _cell_angle_alpha 135.561 _cell_angle_beta 135.561 _cell_angle_gamma 64.660 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Li _chemical_formula_sum 'Ba3 Li1' _cell_volume 219.599 _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 0.750 0.250 0.500 1.0 Ba Ba1 1 0.250 0.750 0.500 1.0 Ba Ba2 1 0.500 0.500 0.000 1.0 Li Li3 1 0.000 0.000 0.000 1.0 [/CIF]

Li3Ni(OF)2

P2/c

monoclinic

Li3Ni(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-7°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form FLi5Ni octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(1)Li4Ni2 octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 4-7°.

Li3Ni(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are two shorter (2.02 Å) and two longer (2.17 Å) Li(1)-O(1) bond lengths. Both Li(1)-F(1) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Both Li(2)-O(1) bond lengths are 2.09 Å. There are two shorter (2.01 Å) and two longer (2.14 Å) Li(2)-F(1) bond lengths. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Both Li(3)-O(1) bond lengths are 2.09 Å. There are two shorter (2.05 Å) and two longer (2.10 Å) Li(3)-F(1) bond lengths. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are two shorter (1.88 Å) and two longer (1.97 Å) Ni(1)-O(1) bond lengths. Both Ni(1)-F(1) bond lengths are 2.15 Å. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-7°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form FLi5Ni octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(1)Li4Ni2 octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 4-7°.

[CIF] data_Li3Ni(OF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.997 _cell_length_b 5.030 _cell_length_c 5.873 _cell_angle_alpha 89.999 _cell_angle_beta 89.999 _cell_angle_gamma 107.766 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ni(OF)2 _chemical_formula_sum 'Li6 Ni2 O4 F4' _cell_volume 140.590 _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 F F0 1 0.995 0.250 0.378 1.0 F F1 1 0.495 0.250 0.622 1.0 F F2 1 0.505 0.750 0.378 1.0 F F3 1 0.005 0.750 0.622 1.0 Li Li4 1 0.750 0.500 0.884 1.0 Li Li5 1 0.250 0.500 0.116 1.0 Li Li6 1 0.750 0.500 0.361 1.0 Li Li7 1 0.250 0.500 0.639 1.0 Li Li8 1 0.750 1.000 0.634 1.0 Li Li9 1 0.250 1.000 0.366 1.0 Ni Ni10 1 0.750 0.000 0.111 1.0 Ni Ni11 1 0.250 0.000 0.889 1.0 O O12 1 0.985 0.772 0.113 1.0 O O13 1 0.515 0.228 0.113 1.0 O O14 1 0.485 0.772 0.887 1.0 O O15 1 0.015 0.228 0.887 1.0 [/CIF]

V3Ga2

P4_132

cubic

V3Ga2 is beta-derived structured and crystallizes in the cubic P4_132 space group. V(1) is bonded in a 12-coordinate geometry to six equivalent V(1) and six equivalent Ga(1) atoms. Ga(1) is bonded to nine equivalent V(1) and three equivalent Ga(1) atoms to form a mixture of face and corner-sharing GaV9Ga3 cuboctahedra.

V3Ga2 is beta-derived structured and crystallizes in the cubic P4_132 space group. V(1) is bonded in a 12-coordinate geometry to six equivalent V(1) and six equivalent Ga(1) atoms. There are two shorter (2.70 Å) and four longer (2.77 Å) V(1)-V(1) bond lengths. There are a spread of V(1)-Ga(1) bond distances ranging from 2.63-2.79 Å. Ga(1) is bonded to nine equivalent V(1) and three equivalent Ga(1) atoms to form a mixture of face and corner-sharing GaV9Ga3 cuboctahedra. All Ga(1)-Ga(1) bond lengths are 2.46 Å.

[CIF] data_V3Ga2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.546 _cell_length_b 6.546 _cell_length_c 6.546 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3Ga2 _chemical_formula_sum 'V12 Ga8' _cell_volume 280.525 _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 V V0 1 0.793 0.957 0.375 1.0 V V1 1 0.707 0.043 0.875 1.0 V V2 1 0.207 0.457 0.125 1.0 V V3 1 0.293 0.543 0.625 1.0 V V4 1 0.957 0.375 0.793 1.0 V V5 1 0.043 0.875 0.707 1.0 V V6 1 0.457 0.125 0.207 1.0 V V7 1 0.543 0.625 0.293 1.0 V V8 1 0.375 0.793 0.957 1.0 V V9 1 0.875 0.707 0.043 1.0 V V10 1 0.125 0.207 0.457 1.0 V V11 1 0.625 0.293 0.543 1.0 Ga Ga12 1 0.188 0.812 0.312 1.0 Ga Ga13 1 0.312 0.188 0.812 1.0 Ga Ga14 1 0.812 0.312 0.188 1.0 Ga Ga15 1 0.688 0.688 0.688 1.0 Ga Ga16 1 0.562 0.438 0.938 1.0 Ga Ga17 1 0.438 0.938 0.562 1.0 Ga Ga18 1 0.938 0.562 0.438 1.0 Ga Ga19 1 0.062 0.062 0.062 1.0 [/CIF]

Li2VO2F

C2/m

monoclinic

Li2VO2F is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form LiO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one Li(1)O5F octahedra, corners with four equivalent V(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share a cornercorner with one Li(1)O5F octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-12°. V(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form VO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent V(1) atoms to form OLi3V3 octahedra that share a cornercorner with one F(1)Li4V2 octahedra, corners with five equivalent O(2)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share a cornercorner with one F(2)Li6 octahedra, corners with five equivalent O(1)Li3V3 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(2) and two equivalent V(1) atoms to form FLi4V2 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(2)Li4V2 octahedra, corners with four equivalent F(1)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 6-7°.

Li2VO2F is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form LiO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one Li(1)O5F octahedra, corners with four equivalent V(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Both Li(1)-O(1) bond lengths are 2.22 Å. There are two shorter (2.13 Å) and one longer (2.16 Å) Li(1)-O(2) bond length. The Li(1)-F(2) bond length is 2.11 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share a cornercorner with one Li(1)O5F octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-12°. The Li(2)-O(1) bond length is 2.11 Å. The Li(2)-O(2) bond length is 2.08 Å. Both Li(2)-F(1) bond lengths are 2.20 Å. Both Li(2)-F(2) bond lengths are 2.00 Å. V(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form VO5F octahedra that share a cornercorner with one Li(2)O2F4 octahedra, a cornercorner with one V(1)O5F octahedra, corners with four equivalent Li(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Both V(1)-O(2) bond lengths are 1.99 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) V(1)-O(1) bond length. The V(1)-F(1) bond length is 2.15 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent V(1) atoms to form OLi3V3 octahedra that share a cornercorner with one F(1)Li4V2 octahedra, corners with five equivalent O(2)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share a cornercorner with one F(2)Li6 octahedra, corners with five equivalent O(1)Li3V3 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(2) and two equivalent V(1) atoms to form FLi4V2 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with four equivalent F(2)Li6 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second F site, F(2) is bonded to two equivalent Li(1) and four equivalent Li(2) atoms to form FLi6 octahedra that share corners with two equivalent O(2)Li4V2 octahedra, corners with four equivalent F(1)Li4V2 octahedra, edges with two equivalent F(1)Li4V2 octahedra, edges with two equivalent F(2)Li6 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with four equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 6-7°.

[CIF] data_Li2VO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.947 _cell_length_b 5.964 _cell_length_c 6.658 _cell_angle_alpha 77.118 _cell_angle_beta 77.213 _cell_angle_gamma 90.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VO2F _chemical_formula_sum 'Li4 V2 O4 F2' _cell_volume 111.083 _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 F F0 1 0.833 0.917 0.333 1.0 F F1 1 0.833 0.417 0.333 1.0 Li Li2 1 1.000 0.488 0.000 1.0 Li Li3 1 0.667 0.345 0.667 1.0 Li Li4 1 0.333 0.642 0.333 1.0 Li Li5 1 0.333 0.191 0.334 1.0 O O6 1 0.500 0.766 0.001 1.0 O O7 1 0.167 0.068 0.666 1.0 O O8 1 0.496 0.230 0.008 1.0 O O9 1 0.171 0.604 0.659 1.0 V V10 1 0.004 0.009 0.993 1.0 V V11 1 0.663 0.825 0.674 1.0 [/CIF]

EuRu4P12

Im-3

cubic

EuRu4P12 crystallizes in the cubic Im-3 space group. Eu(1) is bonded to twelve equivalent P(1) atoms to form EuP12 cuboctahedra that share faces with eight equivalent Ru(1)P6 octahedra. Ru(1) is bonded to six equivalent P(1) atoms to form distorted RuP6 octahedra that share corners with six equivalent Ru(1)P6 octahedra and faces with two equivalent Eu(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. P(1) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Ru(1), and two equivalent P(1) atoms.

EuRu4P12 crystallizes in the cubic Im-3 space group. Eu(1) is bonded to twelve equivalent P(1) atoms to form EuP12 cuboctahedra that share faces with eight equivalent Ru(1)P6 octahedra. All Eu(1)-P(1) bond lengths are 3.12 Å. Ru(1) is bonded to six equivalent P(1) atoms to form distorted RuP6 octahedra that share corners with six equivalent Ru(1)P6 octahedra and faces with two equivalent Eu(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Ru(1)-P(1) bond lengths are 2.36 Å. P(1) is bonded in a 5-coordinate geometry to one Eu(1), two equivalent Ru(1), and two equivalent P(1) atoms. There is one shorter (2.27 Å) and one longer (2.31 Å) P(1)-P(1) bond length.

[CIF] data_Eu(P3Ru)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.985 _cell_length_b 6.985 _cell_length_c 6.985 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(P3Ru)4 _chemical_formula_sum 'Eu1 P12 Ru4' _cell_volume 262.336 _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 Eu Eu0 1 0.000 0.000 0.000 1.0 P P1 1 0.359 0.216 0.857 1.0 P P2 1 0.641 0.784 0.143 1.0 P P3 1 0.641 0.498 0.857 1.0 P P4 1 0.359 0.502 0.143 1.0 P P5 1 0.216 0.857 0.359 1.0 P P6 1 0.784 0.143 0.641 1.0 P P7 1 0.498 0.857 0.641 1.0 P P8 1 0.502 0.143 0.359 1.0 P P9 1 0.857 0.359 0.216 1.0 P P10 1 0.143 0.641 0.784 1.0 P P11 1 0.857 0.641 0.498 1.0 P P12 1 0.143 0.359 0.502 1.0 Ru Ru13 1 0.000 0.000 0.500 1.0 Ru Ru14 1 0.500 0.000 0.000 1.0 Ru Ru15 1 0.000 0.500 0.000 1.0 Ru Ru16 1 0.500 0.500 0.500 1.0 [/CIF]

SrAl(OF2)2

C2/c

monoclinic

SrAl(OF2)2 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. Al(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form edge-sharing AlO2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Sr(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Al(1) atom.

SrAl(OF2)2 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. There is one shorter (2.76 Å) and one longer (2.84 Å) Sr(1)-O(2) bond length. The Sr(1)-F(2) bond length is 2.46 Å. There is one shorter (2.52 Å) and one longer (2.54 Å) Sr(1)-F(1) bond length. There is one shorter (2.51 Å) and one longer (2.70 Å) Sr(1)-F(3) bond length. There is one shorter (2.50 Å) and one longer (2.63 Å) Sr(1)-F(4) bond length. Al(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form edge-sharing AlO2F4 octahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Al(1)-O(1) bond length. The Al(1)-F(1) bond length is 1.81 Å. The Al(1)-F(2) bond length is 1.75 Å. The Al(1)-F(3) bond length is 1.82 Å. The Al(1)-F(4) bond length is 1.82 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Sr(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Al(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one Al(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Al(1) atom.

[CIF] data_SrAl(OF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.026 _cell_length_b 7.026 _cell_length_c 14.212 _cell_angle_alpha 72.679 _cell_angle_beta 72.679 _cell_angle_gamma 44.639 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl(OF2)2 _chemical_formula_sum 'Sr4 Al4 O8 F16' _cell_volume 466.738 _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 Sr Sr0 1 0.987 0.352 0.654 1.0 Sr Sr1 1 0.648 0.013 0.846 1.0 Sr Sr2 1 0.013 0.648 0.346 1.0 Sr Sr3 1 0.352 0.987 0.154 1.0 Al Al4 1 0.998 0.218 0.914 1.0 Al Al5 1 0.782 0.002 0.586 1.0 Al Al6 1 0.002 0.782 0.086 1.0 Al Al7 1 0.218 0.998 0.414 1.0 O O8 1 0.172 0.834 0.958 1.0 O O9 1 0.166 0.828 0.542 1.0 O O10 1 0.828 0.166 0.042 1.0 O O11 1 0.834 0.172 0.458 1.0 O O12 1 0.415 0.797 0.649 1.0 O O13 1 0.203 0.585 0.851 1.0 O O14 1 0.585 0.203 0.351 1.0 O O15 1 0.797 0.415 0.149 1.0 F F16 1 0.230 0.166 0.803 1.0 F F17 1 0.834 0.770 0.697 1.0 F F18 1 0.770 0.834 0.197 1.0 F F19 1 0.166 0.230 0.303 1.0 F F20 1 0.427 0.226 0.596 1.0 F F21 1 0.774 0.573 0.904 1.0 F F22 1 0.573 0.774 0.404 1.0 F F23 1 0.226 0.427 0.096 1.0 F F24 1 0.762 0.186 0.661 1.0 F F25 1 0.814 0.238 0.839 1.0 F F26 1 0.238 0.814 0.339 1.0 F F27 1 0.186 0.762 0.161 1.0 F F28 1 0.141 0.234 0.481 1.0 F F29 1 0.766 0.859 0.019 1.0 F F30 1 0.859 0.766 0.519 1.0 F F31 1 0.234 0.141 0.981 1.0 [/CIF]

PdH2(S2O7)2

P2_1/c

monoclinic

PdH2(S2O7)2 crystallizes in the monoclinic P2_1/c space group. Pd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form PdO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with four equivalent S(1)O4 tetrahedra. H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Pd(1)O6 octahedra and a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the second S site, S(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share a cornercorner with one Pd(1)O6 octahedra and a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Pd(1) and one S(2) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Pd(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one H(1) and one S(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Pd(1) and one S(1) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one H(1) and one S(2) atom. In the seventh O site, O(5) is bonded in a single-bond geometry to one S(2) atom.

PdH2(S2O7)2 crystallizes in the monoclinic P2_1/c space group. Pd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form PdO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with four equivalent S(1)O4 tetrahedra. Both Pd(1)-O(1) bond lengths are 2.26 Å. Both Pd(1)-O(3) bond lengths are 2.25 Å. Both Pd(1)-O(6) bond lengths are 2.24 Å. H(1) is bonded in a distorted single-bond geometry to one O(2) and one O(4) atom. The H(1)-O(2) bond length is 1.69 Å. The H(1)-O(4) bond length is 1.01 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Pd(1)O6 octahedra and a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-45°. The S(1)-O(1) bond length is 1.46 Å. The S(1)-O(2) bond length is 1.44 Å. The S(1)-O(3) bond length is 1.46 Å. The S(1)-O(7) bond length is 1.70 Å. In the second S site, S(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share a cornercorner with one Pd(1)O6 octahedra and a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. The S(2)-O(4) bond length is 1.55 Å. The S(2)-O(5) bond length is 1.43 Å. The S(2)-O(6) bond length is 1.45 Å. The S(2)-O(7) bond length is 1.61 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Pd(1) and one S(2) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Pd(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one H(1) and one S(1) atom. In the fifth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Pd(1) and one S(1) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one H(1) and one S(2) atom. In the seventh O site, O(5) is bonded in a single-bond geometry to one S(2) atom.

[CIF] data_H2Pd(S2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.014 _cell_length_b 9.525 _cell_length_c 9.551 _cell_angle_alpha 62.022 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2Pd(S2O7)2 _chemical_formula_sum 'H4 Pd2 S8 O28' _cell_volume 563.490 _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 H H0 1 0.291 0.942 0.462 1.0 H H1 1 0.791 0.558 0.538 1.0 H H2 1 0.709 0.058 0.538 1.0 H H3 1 0.209 0.442 0.462 1.0 Pd Pd4 1 0.000 0.000 0.000 1.0 Pd Pd5 1 0.500 0.500 0.000 1.0 S S6 1 0.678 0.116 0.200 1.0 S S7 1 0.178 0.384 0.800 1.0 S S8 1 0.322 0.884 0.800 1.0 S S9 1 0.822 0.616 0.200 1.0 S S10 1 0.362 0.891 0.272 1.0 S S11 1 0.862 0.609 0.728 1.0 S S12 1 0.638 0.109 0.728 1.0 S S13 1 0.138 0.391 0.272 1.0 O O14 1 0.844 0.026 0.193 1.0 O O15 1 0.344 0.474 0.807 1.0 O O16 1 0.156 0.974 0.807 1.0 O O17 1 0.656 0.526 0.193 1.0 O O18 1 0.632 0.093 0.356 1.0 O O19 1 0.132 0.407 0.644 1.0 O O20 1 0.368 0.907 0.644 1.0 O O21 1 0.868 0.593 0.356 1.0 O O22 1 0.672 0.278 0.070 1.0 O O23 1 0.172 0.222 0.930 1.0 O O24 1 0.328 0.722 0.930 1.0 O O25 1 0.828 0.778 0.070 1.0 O O26 1 0.241 0.966 0.354 1.0 O O27 1 0.741 0.534 0.646 1.0 O O28 1 0.759 0.034 0.646 1.0 O O29 1 0.259 0.466 0.354 1.0 O O30 1 0.478 0.763 0.379 1.0 O O31 1 0.978 0.737 0.621 1.0 O O32 1 0.522 0.237 0.621 1.0 O O33 1 0.022 0.263 0.379 1.0 O O34 1 0.235 0.863 0.168 1.0 O O35 1 0.735 0.637 0.832 1.0 O O36 1 0.765 0.137 0.832 1.0 O O37 1 0.265 0.363 0.168 1.0 O O38 1 0.490 0.037 0.147 1.0 O O39 1 0.990 0.463 0.853 1.0 O O40 1 0.510 0.963 0.853 1.0 O O41 1 0.010 0.537 0.147 1.0 [/CIF]

Ta3O8

Pmma

orthorhombic

Ta3O8 crystallizes in the orthorhombic Pmma space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(1)O7 pentagonal bipyramids, an edgeedge with one Ta(4)O6 octahedra, edges with two equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form TaO6 octahedra that share a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with three equivalent Ta(2)O6 octahedra, and an edgeedge with one Ta(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 5-36°. In the third Ta site, Ta(3) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(9) atoms to form TaO6 octahedra that share a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with three equivalent Ta(3)O6 octahedra, and an edgeedge with one Ta(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-36°. In the fourth Ta site, Ta(4) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, and an edgeedge with one Ta(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 4-36°. There are ten inequivalent O sites. In the first O site, O(7) is bonded in a linear geometry to two equivalent Ta(2) atoms. In the second O site, O(8) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the third O site, O(9) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the fourth O site, O(10) is bonded in a linear geometry to two equivalent Ta(4) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1) and two equivalent Ta(2) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Ta(3) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(3), and one Ta(4) atom. In the eighth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(2) and one Ta(4) atom. In the ninth O site, O(5) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the tenth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(2) and one Ta(3) atom.

Ta3O8 crystallizes in the orthorhombic Pmma space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(1)O7 pentagonal bipyramids, an edgeedge with one Ta(4)O6 octahedra, edges with two equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. The Ta(1)-O(1) bond length is 2.08 Å. Both Ta(1)-O(2) bond lengths are 2.10 Å. Both Ta(1)-O(3) bond lengths are 2.14 Å. Both Ta(1)-O(5) bond lengths are 1.96 Å. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form TaO6 octahedra that share a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with three equivalent Ta(2)O6 octahedra, and an edgeedge with one Ta(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 5-36°. The Ta(2)-O(1) bond length is 2.12 Å. The Ta(2)-O(2) bond length is 2.04 Å. The Ta(2)-O(4) bond length is 1.93 Å. The Ta(2)-O(6) bond length is 1.93 Å. Both Ta(2)-O(7) bond lengths are 1.96 Å. In the third Ta site, Ta(3) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(9) atoms to form TaO6 octahedra that share a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, corners with three equivalent Ta(3)O6 octahedra, and an edgeedge with one Ta(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-36°. The Ta(3)-O(2) bond length is 2.14 Å. The Ta(3)-O(3) bond length is 2.05 Å. The Ta(3)-O(6) bond length is 1.93 Å. The Ta(3)-O(8) bond length is 1.96 Å. Both Ta(3)-O(9) bond lengths are 1.96 Å. In the fourth Ta site, Ta(4) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, and an edgeedge with one Ta(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 4-36°. Both Ta(4)-O(10) bond lengths are 1.96 Å. Both Ta(4)-O(3) bond lengths are 2.07 Å. Both Ta(4)-O(4) bond lengths are 1.91 Å. There are ten inequivalent O sites. In the first O site, O(7) is bonded in a linear geometry to two equivalent Ta(2) atoms. In the second O site, O(8) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the third O site, O(9) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the fourth O site, O(10) is bonded in a linear geometry to two equivalent Ta(4) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1) and two equivalent Ta(2) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(2), and one Ta(3) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(3), and one Ta(4) atom. In the eighth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(2) and one Ta(4) atom. In the ninth O site, O(5) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the tenth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(2) and one Ta(3) atom.

[CIF] data_Ta3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.923 _cell_length_b 9.109 _cell_length_c 17.024 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3O8 _chemical_formula_sum 'Ta12 O32' _cell_volume 608.271 _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 Ta Ta0 1 0.000 0.689 0.250 1.0 Ta Ta1 1 0.000 0.311 0.750 1.0 Ta Ta2 1 0.000 0.399 0.370 1.0 Ta Ta3 1 0.000 0.601 0.630 1.0 Ta Ta4 1 0.000 0.399 0.130 1.0 Ta Ta5 1 0.000 0.601 0.870 1.0 Ta Ta6 1 0.000 0.815 0.441 1.0 Ta Ta7 1 0.000 0.185 0.559 1.0 Ta Ta8 1 0.000 0.815 0.059 1.0 Ta Ta9 1 0.000 0.185 0.941 1.0 Ta Ta10 1 0.000 0.057 0.250 1.0 Ta Ta11 1 0.000 0.943 0.750 1.0 O O12 1 0.000 0.461 0.250 1.0 O O13 1 0.000 0.539 0.750 1.0 O O14 1 0.000 0.623 0.368 1.0 O O15 1 0.000 0.377 0.632 1.0 O O16 1 0.000 0.623 0.132 1.0 O O17 1 0.000 0.377 0.868 1.0 O O18 1 0.000 0.878 0.325 1.0 O O19 1 0.000 0.122 0.675 1.0 O O20 1 0.000 0.878 0.175 1.0 O O21 1 0.000 0.122 0.825 1.0 O O22 1 0.000 0.199 0.333 1.0 O O23 1 0.000 0.801 0.667 1.0 O O24 1 0.000 0.199 0.167 1.0 O O25 1 0.000 0.801 0.833 1.0 O O26 1 0.500 0.694 0.250 1.0 O O27 1 0.500 0.306 0.750 1.0 O O28 1 0.000 0.332 0.478 1.0 O O29 1 0.000 0.668 0.522 1.0 O O30 1 0.000 0.332 0.022 1.0 O O31 1 0.000 0.668 0.978 1.0 O O32 1 0.500 0.407 0.372 1.0 O O33 1 0.500 0.593 0.628 1.0 O O34 1 0.500 0.407 0.128 1.0 O O35 1 0.500 0.593 0.872 1.0 O O36 1 0.000 0.000 0.500 1.0 O O37 1 0.000 0.000 0.000 1.0 O O38 1 0.500 0.822 0.438 1.0 O O39 1 0.500 0.178 0.562 1.0 O O40 1 0.500 0.822 0.062 1.0 O O41 1 0.500 0.178 0.938 1.0 O O42 1 0.500 0.049 0.250 1.0 O O43 1 0.500 0.951 0.750 1.0 [/CIF]

CuSeO4

Pnma

orthorhombic

CuSeO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Se(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom.

CuSeO4 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Both Cu(1)-O(1) bond lengths are 2.34 Å. Both Cu(1)-O(2) bond lengths are 1.91 Å. Both Cu(1)-O(3) bond lengths are 2.05 Å. Se(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. The Se(1)-O(1) bond length is 1.63 Å. The Se(1)-O(3) bond length is 1.70 Å. Both Se(1)-O(2) bond lengths are 1.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom.

[CIF] data_CuSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.977 _cell_length_b 6.709 _cell_length_c 8.836 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSeO4 _chemical_formula_sum 'Cu4 Se4 O16' _cell_volume 295.053 _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 Cu Cu0 1 0.000 0.500 0.000 1.0 Cu Cu1 1 0.500 0.000 0.500 1.0 Cu Cu2 1 0.000 0.000 0.000 1.0 Cu Cu3 1 0.500 0.500 0.500 1.0 Se Se4 1 0.453 0.250 0.816 1.0 Se Se5 1 0.047 0.250 0.316 1.0 Se Se6 1 0.547 0.750 0.184 1.0 Se Se7 1 0.953 0.750 0.684 1.0 O O8 1 0.734 0.250 0.371 1.0 O O9 1 0.803 0.958 0.629 1.0 O O10 1 0.582 0.750 0.376 1.0 O O11 1 0.303 0.042 0.871 1.0 O O12 1 0.697 0.542 0.129 1.0 O O13 1 0.918 0.750 0.876 1.0 O O14 1 0.418 0.250 0.624 1.0 O O15 1 0.697 0.958 0.129 1.0 O O16 1 0.266 0.750 0.629 1.0 O O17 1 0.803 0.542 0.629 1.0 O O18 1 0.766 0.250 0.871 1.0 O O19 1 0.082 0.250 0.124 1.0 O O20 1 0.303 0.458 0.871 1.0 O O21 1 0.234 0.750 0.129 1.0 O O22 1 0.197 0.042 0.371 1.0 O O23 1 0.197 0.458 0.371 1.0 [/CIF]

Nd(HSeO4)3

P6_3/m

hexagonal

Nd(HSeO4)3 crystallizes in the hexagonal P6_3/m space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one O(3) atom. Se(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted water-like geometry to one H(1) and one Se(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Nd(1) and one Se(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one Se(1) atom.

Nd(HSeO4)3 crystallizes in the hexagonal P6_3/m space group. Nd(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. All Nd(1)-O(1) bond lengths are 2.44 Å. All Nd(1)-O(2) bond lengths are 2.49 Å. H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.98 Å. Se(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Se(1)-O(1) bond length is 1.61 Å. The Se(1)-O(3) bond length is 1.77 Å. Both Se(1)-O(2) bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted water-like geometry to one H(1) and one Se(1) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Nd(1) and one Se(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one Se(1) atom.

[CIF] data_NdH3(SeO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.249 _cell_length_b 9.479 _cell_length_c 9.479 _cell_angle_alpha 120.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdH3(SeO4)3 _chemical_formula_sum 'Nd2 H6 Se6 O24' _cell_volume 486.305 _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 0.750 0.333 0.667 1.0 Nd Nd1 1 0.250 0.667 0.333 1.0 H H2 1 0.250 0.055 0.164 1.0 H H3 1 0.250 0.836 0.891 1.0 H H4 1 0.250 0.109 0.945 1.0 H H5 1 0.750 0.945 0.836 1.0 H H6 1 0.750 0.164 0.109 1.0 H H7 1 0.750 0.891 0.055 1.0 Se Se8 1 0.750 0.894 0.294 1.0 Se Se9 1 0.750 0.706 0.600 1.0 Se Se10 1 0.750 0.400 0.106 1.0 Se Se11 1 0.250 0.106 0.706 1.0 Se Se12 1 0.250 0.294 0.400 1.0 Se Se13 1 0.250 0.600 0.894 1.0 O O14 1 0.750 0.039 0.481 1.0 O O15 1 0.750 0.519 0.558 1.0 O O16 1 0.750 0.442 0.961 1.0 O O17 1 0.250 0.961 0.519 1.0 O O18 1 0.250 0.481 0.442 1.0 O O19 1 0.250 0.558 0.039 1.0 O O20 1 0.534 0.783 0.238 1.0 O O21 1 0.534 0.762 0.546 1.0 O O22 1 0.534 0.454 0.217 1.0 O O23 1 0.034 0.217 0.762 1.0 O O24 1 0.034 0.238 0.454 1.0 O O25 1 0.034 0.546 0.783 1.0 O O26 1 0.466 0.217 0.762 1.0 O O27 1 0.466 0.238 0.454 1.0 O O28 1 0.466 0.546 0.783 1.0 O O29 1 0.966 0.783 0.238 1.0 O O30 1 0.966 0.762 0.546 1.0 O O31 1 0.966 0.454 0.217 1.0 O O32 1 0.250 0.168 0.185 1.0 O O33 1 0.250 0.815 0.983 1.0 O O34 1 0.250 0.017 0.832 1.0 O O35 1 0.750 0.832 0.815 1.0 O O36 1 0.750 0.185 0.017 1.0 O O37 1 0.750 0.983 0.168 1.0 [/CIF]

SrCaLaBiO6

F-43m

cubic

SrCaLaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. 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 La(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one Ca(1), two equivalent La(1), and one Bi(1) atom.

SrCaLaBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. 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 La(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 3.02 Å. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ca(1)-O(1) bond lengths are 2.19 Å. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All La(1)-O(1) bond lengths are 3.02 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-O(1) bond lengths are 2.08 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), one Ca(1), two equivalent La(1), and one Bi(1) atom.

[CIF] data_SrCaLaBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.040 _cell_length_b 6.040 _cell_length_c 6.040 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaLaBiO6 _chemical_formula_sum 'Sr1 Ca1 La1 Bi1 O6' _cell_volume 155.777 _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 0.750 0.750 0.750 1.0 Ca Ca1 1 0.500 0.500 0.500 1.0 La La2 1 0.250 0.250 0.250 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 O O4 1 0.756 0.244 0.244 1.0 O O5 1 0.244 0.756 0.756 1.0 O O6 1 0.756 0.244 0.756 1.0 O O7 1 0.244 0.756 0.244 1.0 O O8 1 0.756 0.756 0.244 1.0 O O9 1 0.244 0.244 0.756 1.0 [/CIF]

Gd3Cu2Te7

Ama2

orthorhombic

Gd3Cu2Te7 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one Cu(1), one Te(2), one Te(3), two equivalent Te(1), two equivalent Te(5), and two equivalent Te(6) atoms. In the second Gd site, Gd(2) is bonded in a 10-coordinate geometry to one Cu(1), one Cu(2), one Te(1), one Te(2), two equivalent Te(3), two equivalent Te(4), and two equivalent Te(6) atoms. In the third Gd site, Gd(3) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(3), two equivalent Te(2), two equivalent Te(4), and two equivalent Te(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Gd(1), one Gd(2), one Gd(3), one Te(2), one Te(3), and two equivalent Te(4) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Gd(2), one Te(1), one Te(2), and two equivalent Te(4) atoms. There are six inequivalent Te sites. In the first Te site, Te(6) is bonded in a 6-coordinate geometry to two equivalent Gd(1), two equivalent Gd(2), and two equivalent Te(6) atoms. In the second Te site, Te(1) is bonded to one Gd(2), one Gd(3), two equivalent Gd(1), and one Cu(2) atom to form TeGd4Cu trigonal bipyramids that share a cornercorner with one Te(3)Gd4Cu trigonal bipyramid, corners with two equivalent Te(1)Gd4Cu trigonal bipyramids, edges with three equivalent Te(2)Gd4Cu2 pentagonal pyramids, and edges with two equivalent Te(3)Gd4Cu trigonal bipyramids. In the third Te site, Te(2) is bonded to one Gd(1), one Gd(2), two equivalent Gd(3), one Cu(1), and one Cu(2) atom to form distorted TeGd4Cu2 pentagonal pyramids that share corners with two equivalent Te(2)Gd4Cu2 pentagonal pyramids, edges with three equivalent Te(1)Gd4Cu trigonal bipyramids, and edges with three equivalent Te(3)Gd4Cu trigonal bipyramids. In the fourth Te site, Te(3) is bonded to one Gd(1), one Gd(3), two equivalent Gd(2), and one Cu(1) atom to form distorted TeGd4Cu trigonal bipyramids that share a cornercorner with one Te(1)Gd4Cu trigonal bipyramid, corners with two equivalent Te(3)Gd4Cu trigonal bipyramids, edges with three equivalent Te(2)Gd4Cu2 pentagonal pyramids, and edges with two equivalent Te(1)Gd4Cu trigonal bipyramids. In the fifth Te site, Te(4) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), one Cu(1), and one Cu(2) atom. In the sixth Te site, Te(5) is bonded in a 6-coordinate geometry to two equivalent Gd(1), two equivalent Gd(3), and two equivalent Te(5) atoms.

Gd3Cu2Te7 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one Cu(1), one Te(2), one Te(3), two equivalent Te(1), two equivalent Te(5), and two equivalent Te(6) atoms. The Gd(1)-Cu(1) bond length is 3.41 Å. The Gd(1)-Te(2) bond length is 3.14 Å. The Gd(1)-Te(3) bond length is 3.08 Å. Both Gd(1)-Te(1) bond lengths are 3.36 Å. Both Gd(1)-Te(5) bond lengths are 3.21 Å. Both Gd(1)-Te(6) bond lengths are 3.20 Å. In the second Gd site, Gd(2) is bonded in a 10-coordinate geometry to one Cu(1), one Cu(2), one Te(1), one Te(2), two equivalent Te(3), two equivalent Te(4), and two equivalent Te(6) atoms. The Gd(2)-Cu(1) bond length is 3.31 Å. The Gd(2)-Cu(2) bond length is 3.42 Å. The Gd(2)-Te(1) bond length is 3.03 Å. The Gd(2)-Te(2) bond length is 3.13 Å. Both Gd(2)-Te(3) bond lengths are 3.35 Å. Both Gd(2)-Te(4) bond lengths are 3.20 Å. Both Gd(2)-Te(6) bond lengths are 3.26 Å. In the third Gd site, Gd(3) is bonded in a 9-coordinate geometry to one Cu(1), one Te(1), one Te(3), two equivalent Te(2), two equivalent Te(4), and two equivalent Te(5) atoms. The Gd(3)-Cu(1) bond length is 3.25 Å. The Gd(3)-Te(1) bond length is 3.07 Å. The Gd(3)-Te(3) bond length is 3.13 Å. Both Gd(3)-Te(2) bond lengths are 3.36 Å. Both Gd(3)-Te(4) bond lengths are 3.18 Å. Both Gd(3)-Te(5) bond lengths are 3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Gd(1), one Gd(2), one Gd(3), one Te(2), one Te(3), and two equivalent Te(4) atoms. The Cu(1)-Te(2) bond length is 2.66 Å. The Cu(1)-Te(3) bond length is 2.63 Å. Both Cu(1)-Te(4) bond lengths are 2.69 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Gd(2), one Te(1), one Te(2), and two equivalent Te(4) atoms. The Cu(2)-Te(1) bond length is 2.55 Å. The Cu(2)-Te(2) bond length is 2.69 Å. Both Cu(2)-Te(4) bond lengths are 2.61 Å. There are six inequivalent Te sites. In the first Te site, Te(6) is bonded in a 6-coordinate geometry to two equivalent Gd(1), two equivalent Gd(2), and two equivalent Te(6) atoms. Both Te(6)-Te(6) bond lengths are 3.10 Å. In the second Te site, Te(1) is bonded to one Gd(2), one Gd(3), two equivalent Gd(1), and one Cu(2) atom to form TeGd4Cu trigonal bipyramids that share a cornercorner with one Te(3)Gd4Cu trigonal bipyramid, corners with two equivalent Te(1)Gd4Cu trigonal bipyramids, edges with three equivalent Te(2)Gd4Cu2 pentagonal pyramids, and edges with two equivalent Te(3)Gd4Cu trigonal bipyramids. In the third Te site, Te(2) is bonded to one Gd(1), one Gd(2), two equivalent Gd(3), one Cu(1), and one Cu(2) atom to form distorted TeGd4Cu2 pentagonal pyramids that share corners with two equivalent Te(2)Gd4Cu2 pentagonal pyramids, edges with three equivalent Te(1)Gd4Cu trigonal bipyramids, and edges with three equivalent Te(3)Gd4Cu trigonal bipyramids. In the fourth Te site, Te(3) is bonded to one Gd(1), one Gd(3), two equivalent Gd(2), and one Cu(1) atom to form distorted TeGd4Cu trigonal bipyramids that share a cornercorner with one Te(1)Gd4Cu trigonal bipyramid, corners with two equivalent Te(3)Gd4Cu trigonal bipyramids, edges with three equivalent Te(2)Gd4Cu2 pentagonal pyramids, and edges with two equivalent Te(1)Gd4Cu trigonal bipyramids. In the fifth Te site, Te(4) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), one Cu(1), and one Cu(2) atom. In the sixth Te site, Te(5) is bonded in a 6-coordinate geometry to two equivalent Gd(1), two equivalent Gd(3), and two equivalent Te(5) atoms. Both Te(5)-Te(5) bond lengths are 3.10 Å.

[CIF] data_Gd3Cu2Te7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.200 _cell_length_b 11.260 _cell_length_c 11.260 _cell_angle_alpha 118.045 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3Cu2Te7 _chemical_formula_sum 'Gd6 Cu4 Te14' _cell_volume 693.859 _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 0.750 0.414 0.591 1.0 Gd Gd1 1 0.250 0.591 0.414 1.0 Gd Gd2 1 0.750 0.903 0.617 1.0 Gd Gd3 1 0.250 0.616 0.902 1.0 Gd Gd4 1 0.250 0.093 0.378 1.0 Gd Gd5 1 0.750 0.378 0.092 1.0 Cu Cu6 1 0.750 0.236 0.766 1.0 Cu Cu7 1 0.250 0.766 0.236 1.0 Cu Cu8 1 0.750 0.852 0.292 1.0 Cu Cu9 1 0.250 0.292 0.852 1.0 Te Te10 1 0.750 0.655 0.344 1.0 Te Te11 1 0.250 0.344 0.655 1.0 Te Te12 1 0.750 0.104 0.498 1.0 Te Te13 1 0.250 0.498 0.104 1.0 Te Te14 1 0.250 0.895 0.500 1.0 Te Te15 1 0.750 0.500 0.895 1.0 Te Te16 1 0.499 0.878 0.119 1.0 Te Te17 1 0.501 0.119 0.878 1.0 Te Te18 1 0.001 0.878 0.119 1.0 Te Te19 1 0.999 0.119 0.878 1.0 Te Te20 1 0.500 0.311 0.310 1.0 Te Te21 1 1.000 0.311 0.310 1.0 Te Te22 1 0.500 0.694 0.694 1.0 Te Te23 1 0.000 0.694 0.694 1.0 [/CIF]

LaGaSi

I4_1md

tetragonal

LaGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to six Ga(1,1) and six Si(1,1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. In the second La site, La(1) is bonded to six Ga(1,1) and six Si(1,1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. In the third La site, La(1) is bonded to six Ga(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. In the fourth La site, La(1) is bonded to six Ga(1,1) and six Si(1,1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Si(1,1) atoms. In the second Ga site, Ga(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Si(1,1) atoms. In the third Ga site, Ga(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Si(1,1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Ga(1,1) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Ga(1,1) atoms. In the third Si site, Si(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Ga(1,1) atoms.

LaGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to six Ga(1,1) and six Si(1,1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.28 Å) La(1)-Ga(1,1) bond lengths. There are two shorter (3.22 Å) and four longer (3.29 Å) La(1)-Si(1,1) bond lengths. In the second La site, La(1) is bonded to six Ga(1,1) and six Si(1,1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.28 Å) La(1)-Ga(1,1) bond lengths. There are two shorter (3.22 Å) and four longer (3.29 Å) La(1)-Si(1,1) bond lengths. In the third La site, La(1) is bonded to six Ga(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.28 Å) La(1)-Ga(1,1) bond lengths. There are two shorter (3.22 Å) and four longer (3.29 Å) La(1)-Si(1) bond lengths. In the fourth La site, La(1) is bonded to six Ga(1,1) and six Si(1,1) atoms to form a mixture of edge and face-sharing LaGa6Si6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.28 Å) La(1)-Ga(1,1) bond lengths. There are two shorter (3.22 Å) and four longer (3.29 Å) La(1)-Si(1,1) bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Si(1,1) atoms. There is one shorter (2.40 Å) and two longer (2.47 Å) Ga(1)-Si(1,1) bond lengths. In the second Ga site, Ga(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Si(1,1) atoms. There is one shorter (2.40 Å) and two longer (2.47 Å) Ga(1)-Si(1,1) bond lengths. In the third Ga site, Ga(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Si(1,1) atoms. There is one shorter (2.40 Å) and two longer (2.47 Å) Ga(1)-Si(1,1) bond lengths. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Ga(1,1) atoms. Both Si(1)-Ga(1) bond lengths are 2.47 Å. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Ga(1,1) atoms. In the third Si site, Si(1) is bonded in a 9-coordinate geometry to six La(1,1) and three Ga(1,1) atoms.

[CIF] data_LaGaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.806 _cell_length_b 7.806 _cell_length_c 7.806 _cell_angle_alpha 147.821 _cell_angle_beta 147.821 _cell_angle_gamma 46.149 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaSi _chemical_formula_sum 'La2 Ga2 Si2' _cell_volume 134.440 _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 0.625 0.125 0.500 1.0 La La1 1 0.875 0.875 0.000 1.0 Ga Ga2 1 0.042 0.542 0.500 1.0 Ga Ga3 1 0.292 0.292 0.000 1.0 Si Si4 1 0.459 0.459 0.000 1.0 Si Si5 1 0.209 0.709 0.500 1.0 [/CIF]

Fe3CoNi2(PO4)6

R3

trigonal

Fe3CoNi2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Ni(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Ni(2)O6 octahedra. Co(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom.

Fe3CoNi2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Fe(1)-O(2) bond lengths are 2.05 Å. All Fe(1)-O(5) bond lengths are 1.93 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Ni(2)O6 octahedra. All Fe(2)-O(1) bond lengths are 1.96 Å. All Fe(2)-O(4) bond lengths are 2.10 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Ni(2)O6 octahedra. All Fe(3)-O(7) bond lengths are 2.06 Å. All Fe(3)-O(8) bond lengths are 1.91 Å. Co(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Co(1)-O(3) bond lengths are 1.88 Å. All Co(1)-O(6) bond lengths are 1.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Ni(1)-O(2) bond lengths are 2.15 Å. All Ni(1)-O(6) bond lengths are 2.14 Å. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. All Ni(2)-O(4) bond lengths are 2.13 Å. All Ni(2)-O(7) bond lengths are 2.12 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, and a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-50°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.59 Å. The P(2)-O(7) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom.

[CIF] data_Fe3CoNi2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.433 _cell_length_b 8.433 _cell_length_c 8.433 _cell_angle_alpha 61.027 _cell_angle_beta 61.027 _cell_angle_gamma 61.027 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3CoNi2(PO4)6 _chemical_formula_sum 'Fe3 Co1 Ni2 P6 O24' _cell_volume 433.910 _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 0.143 0.143 0.143 1.0 Fe Fe1 1 0.356 0.356 0.356 1.0 Fe Fe2 1 0.643 0.643 0.643 1.0 Co Co3 1 0.858 0.858 0.858 1.0 Ni Ni4 1 0.000 0.000 0.000 1.0 Ni Ni5 1 0.500 0.500 0.500 1.0 P P6 1 0.751 0.042 0.459 1.0 P P7 1 0.042 0.459 0.751 1.0 P P8 1 0.459 0.751 0.042 1.0 P P9 1 0.546 0.247 0.951 1.0 P P10 1 0.951 0.546 0.247 1.0 P P11 1 0.247 0.951 0.546 1.0 O O12 1 0.311 0.109 0.512 1.0 O O13 1 0.512 0.311 0.109 1.0 O O14 1 0.909 0.057 0.260 1.0 O O15 1 0.109 0.512 0.311 1.0 O O16 1 0.820 0.005 0.619 1.0 O O17 1 0.593 0.242 0.447 1.0 O O18 1 0.057 0.260 0.909 1.0 O O19 1 0.242 0.447 0.593 1.0 O O20 1 0.390 0.178 0.994 1.0 O O21 1 0.447 0.593 0.242 1.0 O O22 1 0.748 0.082 0.939 1.0 O O23 1 0.994 0.390 0.178 1.0 O O24 1 0.005 0.619 0.820 1.0 O O25 1 0.260 0.909 0.057 1.0 O O26 1 0.564 0.405 0.753 1.0 O O27 1 0.619 0.820 0.005 1.0 O O28 1 0.753 0.564 0.405 1.0 O O29 1 0.939 0.748 0.082 1.0 O O30 1 0.405 0.753 0.564 1.0 O O31 1 0.178 0.994 0.390 1.0 O O32 1 0.888 0.500 0.680 1.0 O O33 1 0.082 0.939 0.748 1.0 O O34 1 0.500 0.680 0.888 1.0 O O35 1 0.680 0.888 0.500 1.0 [/CIF]