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KMn6O12

I4/m

tetragonal

KMn6O12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one K(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKMn3 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(1), one Mn(1), and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms.

KMn6O12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All K(1)-O(2) bond lengths are 2.74 Å. All K(1)-O(3) bond lengths are 3.07 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(1)-O(1) bond length is 1.90 Å. The Mn(1)-O(3) bond length is 1.95 Å. Both Mn(1)-O(2) bond lengths are 1.92 Å. Both Mn(1)-O(4) bond lengths are 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(2)-O(1) bond length is 1.89 Å. The Mn(2)-O(3) bond length is 1.93 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn(2)-O(2) bond length. There is one shorter (1.89 Å) and one longer (1.90 Å) Mn(2)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one K(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKMn3 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(1), one Mn(1), and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms.

[CIF] data_KMn6O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.172 _cell_length_b 8.172 _cell_length_c 8.172 _cell_angle_alpha 106.153 _cell_angle_beta 106.153 _cell_angle_gamma 116.333 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn6O12 _chemical_formula_sum 'K2 Mn12 O24' _cell_volume 415.467 _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 0.292 0.292 0.000 1.0 K K1 1 0.708 0.708 0.000 1.0 Mn Mn2 1 0.667 0.849 0.515 1.0 Mn Mn3 1 0.485 1.000 0.818 1.0 Mn Mn4 1 0.818 0.333 0.818 1.0 Mn Mn5 1 0.515 0.000 0.182 1.0 Mn Mn6 1 0.667 0.485 0.485 1.0 Mn Mn7 1 0.333 0.151 0.485 1.0 Mn Mn8 1 0.333 0.515 0.515 1.0 Mn Mn9 1 1.000 0.182 0.515 1.0 Mn Mn10 1 0.151 0.667 0.818 1.0 Mn Mn11 1 0.182 0.667 0.182 1.0 Mn Mn12 1 0.849 0.333 0.182 1.0 Mn Mn13 1 0.000 0.818 0.485 1.0 O O14 1 0.663 0.042 0.705 1.0 O O15 1 0.322 0.963 0.951 1.0 O O16 1 0.654 0.298 0.952 1.0 O O17 1 0.709 0.001 0.376 1.0 O O18 1 0.625 0.333 0.624 1.0 O O19 1 0.291 0.999 0.624 1.0 O O20 1 0.678 0.037 0.049 1.0 O O21 1 0.337 0.958 0.295 1.0 O O22 1 0.667 0.291 0.292 1.0 O O23 1 0.298 0.346 0.644 1.0 O O24 1 0.963 0.011 0.641 1.0 O O25 1 0.630 0.678 0.641 1.0 O O26 1 0.037 0.989 0.359 1.0 O O27 1 0.702 0.654 0.356 1.0 O O28 1 0.370 0.322 0.359 1.0 O O29 1 0.999 0.375 0.708 1.0 O O30 1 0.333 0.709 0.708 1.0 O O31 1 0.989 0.630 0.951 1.0 O O32 1 0.375 0.667 0.376 1.0 O O33 1 0.042 0.337 0.379 1.0 O O34 1 0.958 0.663 0.621 1.0 O O35 1 0.011 0.370 0.049 1.0 O O36 1 0.346 0.702 0.048 1.0 O O37 1 0.001 0.625 0.292 1.0 [/CIF]

Li3Cu5O8

R-3m

trigonal

Li3Cu5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cu site, Cu(2) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cu(3) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra and edges with twelve equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(2)Li2Cu4 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted.

Li3Cu5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Li(1)-O(1) bond lengths are 2.14 Å. All Li(1)-O(2) bond lengths are 2.13 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu(1)-O(2) bond lengths are 2.08 Å. In the second Cu site, Cu(2) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu(2)-O(2) bond lengths are 2.08 Å. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Cu(3)-O(1) bond lengths are 2.02 Å. All Cu(3)-O(2) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cu(3) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra and edges with twelve equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(2)Li2Cu4 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li3Cu5O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.883 _cell_length_b 5.883 _cell_length_c 5.883 _cell_angle_alpha 59.973 _cell_angle_beta 59.973 _cell_angle_gamma 59.973 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cu5O8 _chemical_formula_sum 'Li3 Cu5 O8' _cell_volume 143.851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.500 1.0 Li Li1 1 0.000 0.500 0.000 1.0 Li Li2 1 0.500 0.000 0.000 1.0 Cu Cu3 1 0.500 0.500 0.500 1.0 Cu Cu4 1 0.000 0.000 0.000 1.0 Cu Cu5 1 0.000 0.500 0.500 1.0 Cu Cu6 1 0.500 0.500 0.000 1.0 Cu Cu7 1 0.500 0.000 0.500 1.0 O O8 1 0.743 0.743 0.743 1.0 O O9 1 0.738 0.250 0.250 1.0 O O10 1 0.250 0.250 0.738 1.0 O O11 1 0.250 0.738 0.250 1.0 O O12 1 0.750 0.262 0.750 1.0 O O13 1 0.750 0.750 0.262 1.0 O O14 1 0.262 0.750 0.750 1.0 O O15 1 0.257 0.257 0.257 1.0 [/CIF]

MnFe4B2Si

I4/mcm

tetragonal

MnFe4B2Si crystallizes in the tetragonal I4/mcm space group. Mn(1) is bonded in a distorted square co-planar geometry to eight equivalent Fe(1), four equivalent B(1), and two equivalent Si(1) atoms. Fe(1) is bonded in a 7-coordinate geometry to two equivalent Mn(1), three equivalent B(1), and two equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), six equivalent Fe(1), and one B(1) atom. Si(1) is bonded in a distorted q6 geometry to two equivalent Mn(1) and eight equivalent Fe(1) atoms.

MnFe4B2Si crystallizes in the tetragonal I4/mcm space group. Mn(1) is bonded in a distorted square co-planar geometry to eight equivalent Fe(1), four equivalent B(1), and two equivalent Si(1) atoms. All Mn(1)-Fe(1) bond lengths are 2.49 Å. All Mn(1)-B(1) bond lengths are 2.21 Å. Both Mn(1)-Si(1) bond lengths are 2.57 Å. Fe(1) is bonded in a 7-coordinate geometry to two equivalent Mn(1), three equivalent B(1), and two equivalent Si(1) atoms. There are two shorter (2.14 Å) and one longer (2.17 Å) Fe(1)-B(1) bond length. Both Fe(1)-Si(1) bond lengths are 2.37 Å. B(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), six equivalent Fe(1), and one B(1) atom. The B(1)-B(1) bond length is 1.86 Å. Si(1) is bonded in a distorted q6 geometry to two equivalent Mn(1) and eight equivalent Fe(1) atoms.

[CIF] data_MnFe4SiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.530 _cell_length_b 5.530 _cell_length_c 6.458 _cell_angle_alpha 115.355 _cell_angle_beta 115.355 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnFe4SiB2 _chemical_formula_sum 'Mn2 Fe8 Si2 B4' _cell_volume 157.176 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.500 0.500 0.000 1.0 Mn Mn1 1 0.000 0.000 0.000 1.0 Fe Fe2 1 0.033 0.533 0.728 1.0 Fe Fe3 1 0.695 0.195 0.728 1.0 Fe Fe4 1 0.195 0.033 0.728 1.0 Fe Fe5 1 0.533 0.695 0.728 1.0 Fe Fe6 1 0.967 0.467 0.272 1.0 Fe Fe7 1 0.305 0.805 0.272 1.0 Fe Fe8 1 0.805 0.967 0.272 1.0 Fe Fe9 1 0.467 0.305 0.272 1.0 Si Si10 1 0.250 0.250 0.500 1.0 Si Si11 1 0.750 0.750 0.500 1.0 B B12 1 0.381 0.881 0.000 1.0 B B13 1 0.619 0.119 0.000 1.0 B B14 1 0.119 0.381 0.000 1.0 B B15 1 0.881 0.619 0.000 1.0 [/CIF]

LuPt2In

Fm-3m

cubic

LuPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms. Pt(1) is bonded in a body-centered cubic geometry to four equivalent Lu(1) and four equivalent In(1) atoms. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pt(1) atoms.

LuPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. Lu(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms. All Lu(1)-Pt(1) bond lengths are 2.89 Å. Pt(1) is bonded in a body-centered cubic geometry to four equivalent Lu(1) and four equivalent In(1) atoms. All Pt(1)-In(1) bond lengths are 2.89 Å. In(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pt(1) atoms.

[CIF] data_LuInPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.715 _cell_length_b 4.715 _cell_length_c 4.715 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuInPt2 _chemical_formula_sum 'Lu1 In1 Pt2' _cell_volume 74.137 _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 Lu Lu0 1 0.000 0.000 0.000 1.0 In In1 1 0.500 0.500 0.500 1.0 Pt Pt2 1 0.250 0.250 0.250 1.0 Pt Pt3 1 0.750 0.750 0.750 1.0 [/CIF]

La2Zn5Sn

Cmcm

orthorhombic

La2Zn5Sn crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 15-coordinate geometry to one Zn(3), six equivalent Zn(1), six equivalent Zn(2), and two equivalent Sn(1) atoms. In the second La site, La(2) is bonded in a 14-coordinate geometry to two equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(3), and four equivalent Sn(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to one La(2), three equivalent La(1), one Zn(1), two equivalent Zn(3), and three equivalent Zn(2) atoms. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to two equivalent La(2), three equivalent La(1), one Zn(3), three equivalent Zn(1), and one Sn(1) atom. In the third Zn site, Zn(3) is bonded in a 1-coordinate geometry to one La(1), four equivalent La(2), two equivalent Zn(2), four equivalent Zn(1), and one Sn(1) atom. Sn(1) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Zn(3), and two equivalent Zn(2) atoms.

La2Zn5Sn crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 15-coordinate geometry to one Zn(3), six equivalent Zn(1), six equivalent Zn(2), and two equivalent Sn(1) atoms. The La(1)-Zn(3) bond length is 3.16 Å. There are four shorter (3.16 Å) and two longer (3.30 Å) La(1)-Zn(1) bond lengths. There are four shorter (3.25 Å) and two longer (3.30 Å) La(1)-Zn(2) bond lengths. Both La(1)-Sn(1) bond lengths are 3.39 Å. In the second La site, La(2) is bonded in a 14-coordinate geometry to two equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(3), and four equivalent Sn(1) atoms. Both La(2)-Zn(1) bond lengths are 3.25 Å. All La(2)-Zn(2) bond lengths are 3.47 Å. All La(2)-Zn(3) bond lengths are 3.65 Å. All La(2)-Sn(1) bond lengths are 3.35 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to one La(2), three equivalent La(1), one Zn(1), two equivalent Zn(3), and three equivalent Zn(2) atoms. The Zn(1)-Zn(1) bond length is 2.55 Å. Both Zn(1)-Zn(3) bond lengths are 2.94 Å. There are two shorter (2.58 Å) and one longer (2.79 Å) Zn(1)-Zn(2) bond length. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to two equivalent La(2), three equivalent La(1), one Zn(3), three equivalent Zn(1), and one Sn(1) atom. The Zn(2)-Zn(3) bond length is 2.56 Å. The Zn(2)-Sn(1) bond length is 2.73 Å. In the third Zn site, Zn(3) is bonded in a 1-coordinate geometry to one La(1), four equivalent La(2), two equivalent Zn(2), four equivalent Zn(1), and one Sn(1) atom. The Zn(3)-Sn(1) bond length is 2.68 Å. Sn(1) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Zn(3), and two equivalent Zn(2) atoms.

[CIF] data_La2Zn5Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.664 _cell_length_b 8.664 _cell_length_c 9.107 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 149.617 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Zn5Sn _chemical_formula_sum 'La4 Zn10 Sn2' _cell_volume 345.711 _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 0.208 0.792 0.250 1.0 La La1 1 0.792 0.208 0.750 1.0 La La2 1 0.000 0.000 0.500 1.0 La La3 1 0.000 0.000 0.000 1.0 Zn Zn4 1 0.815 0.185 0.390 1.0 Zn Zn5 1 0.185 0.815 0.610 1.0 Zn Zn6 1 0.815 0.185 0.110 1.0 Zn Zn7 1 0.185 0.815 0.890 1.0 Zn Zn8 1 0.657 0.343 0.487 1.0 Zn Zn9 1 0.343 0.657 0.513 1.0 Zn Zn10 1 0.657 0.343 0.013 1.0 Zn Zn11 1 0.343 0.657 0.987 1.0 Zn Zn12 1 0.397 0.603 0.250 1.0 Zn Zn13 1 0.603 0.397 0.750 1.0 Sn Sn14 1 0.557 0.443 0.250 1.0 Sn Sn15 1 0.443 0.557 0.750 1.0 [/CIF]

BaV4O7

P6_3mc

hexagonal

BaV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent V(1) atoms.

BaV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Ba(1)-O(3) bond lengths are 2.97 Å. All Ba(1)-O(1) bond lengths are 3.30 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. The V(1)-O(1) bond length is 1.89 Å. The V(1)-O(2) bond length is 2.07 Å. Both V(1)-O(3) bond lengths are 1.90 Å. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The V(2)-O(2) bond length is 2.03 Å. All V(2)-O(1) bond lengths are 1.88 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent V(1) atoms.

[CIF] data_BaV4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.585 _cell_length_b 6.585 _cell_length_c 10.830 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaV4O7 _chemical_formula_sum 'Ba2 V8 O14' _cell_volume 406.652 _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 0.531 1.0 Ba Ba1 1 0.333 0.667 0.031 1.0 V V2 1 0.830 0.170 0.190 1.0 V V3 1 0.660 0.830 0.690 1.0 V V4 1 0.170 0.340 0.690 1.0 V V5 1 0.830 0.660 0.190 1.0 V V6 1 0.340 0.170 0.190 1.0 V V7 1 0.170 0.830 0.690 1.0 V V8 1 0.000 0.000 0.445 1.0 V V9 1 0.000 0.000 0.945 1.0 O O10 1 0.850 0.150 0.016 1.0 O O11 1 0.699 0.850 0.516 1.0 O O12 1 0.150 0.301 0.516 1.0 O O13 1 0.850 0.699 0.016 1.0 O O14 1 0.301 0.150 0.016 1.0 O O15 1 0.150 0.850 0.516 1.0 O O16 1 0.000 0.000 0.758 1.0 O O17 1 0.000 0.000 0.258 1.0 O O18 1 0.508 0.492 0.234 1.0 O O19 1 0.017 0.508 0.734 1.0 O O20 1 0.492 0.983 0.734 1.0 O O21 1 0.508 0.017 0.234 1.0 O O22 1 0.492 0.508 0.734 1.0 O O23 1 0.983 0.492 0.234 1.0 [/CIF]

MgMn6(O2F)4

P-1

triclinic

MgMn6(O2F)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra and edges with four equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(4), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and corners with four equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent O(1)MgMn3 trigonal pyramids, corners with three equivalent F(1)MgMn3 trigonal pyramids, and an edgeedge with one F(1)MgMn3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Mn(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted FMgMn3 trigonal pyramids that share a cornercorner with one F(1)MgMn3 trigonal pyramid, corners with three equivalent O(1)MgMn3 trigonal pyramids, an edgeedge with one O(1)MgMn3 trigonal pyramid, and an edgeedge with one F(1)MgMn3 trigonal pyramid. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(4) atom.

MgMn6(O2F)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra and edges with four equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Mg(1)-O(1) bond lengths are 2.22 Å. Both Mg(1)-O(4) bond lengths are 1.98 Å. Both Mg(1)-F(1) bond lengths are 2.05 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. Both Mn(1)-O(2) bond lengths are 2.03 Å. Both Mn(1)-O(3) bond lengths are 1.94 Å. Both Mn(1)-F(2) bond lengths are 2.23 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(4), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Mn(2)-O(1) bond length is 2.08 Å. The Mn(2)-O(3) bond length is 1.93 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn(2)-O(4) bond length. The Mn(2)-F(1) bond length is 2.34 Å. The Mn(2)-F(2) bond length is 2.00 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. The Mn(3)-O(1) bond length is 1.97 Å. The Mn(3)-O(2) bond length is 1.93 Å. The Mn(3)-O(3) bond length is 1.99 Å. There is one shorter (2.08 Å) and one longer (2.36 Å) Mn(3)-F(1) bond length. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and corners with four equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. Both Mn(4)-O(1) bond lengths are 1.99 Å. Both Mn(4)-O(2) bond lengths are 1.98 Å. Both Mn(4)-F(2) bond lengths are 2.31 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent O(1)MgMn3 trigonal pyramids, corners with three equivalent F(1)MgMn3 trigonal pyramids, and an edgeedge with one F(1)MgMn3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Mn(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted FMgMn3 trigonal pyramids that share a cornercorner with one F(1)MgMn3 trigonal pyramid, corners with three equivalent O(1)MgMn3 trigonal pyramids, an edgeedge with one O(1)MgMn3 trigonal pyramid, and an edgeedge with one F(1)MgMn3 trigonal pyramid. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(4) atom.

[CIF] data_MgMn6(O2F)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.283 _cell_length_b 7.557 _cell_length_c 5.788 _cell_angle_alpha 97.031 _cell_angle_beta 83.543 _cell_angle_gamma 93.124 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6(O2F)4 _chemical_formula_sum 'Mg1 Mn6 O8 F4' _cell_volume 227.723 _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 1.000 0.496 0.996 1.0 Mn Mn1 1 0.500 0.996 0.496 1.0 Mn Mn2 1 0.513 0.666 0.137 1.0 Mn Mn3 1 0.487 0.326 0.854 1.0 Mn Mn4 1 0.933 0.725 0.600 1.0 Mn Mn5 1 0.067 0.268 0.391 1.0 Mn Mn6 1 1.000 0.996 0.996 1.0 O O7 1 0.841 0.751 0.941 1.0 O O8 1 0.827 0.073 0.310 1.0 O O9 1 0.634 0.759 0.432 1.0 O O10 1 0.646 0.437 0.123 1.0 O O11 1 0.354 0.555 0.868 1.0 O O12 1 0.366 0.233 0.559 1.0 O O13 1 0.159 0.241 0.050 1.0 O O14 1 0.173 0.919 0.681 1.0 F F15 1 0.880 0.424 0.672 1.0 F F16 1 0.676 0.101 0.821 1.0 F F17 1 0.324 0.892 0.170 1.0 F F18 1 0.120 0.568 0.319 1.0 [/CIF]

CsLu2Cu3Se5

Cmcm

orthorhombic

CsLu2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Se(1), two equivalent Se(2), and four equivalent Se(3) atoms. Lu(1) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form LuSe6 octahedra that share a cornercorner with one Lu(1)Se6 octahedra, corners with four equivalent Cu(2)Se4 tetrahedra, edges with four equivalent Lu(1)Se6 octahedra, edges with two equivalent Cu(1)Cs2Se4 tetrahedra, and edges with three equivalent Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cs(1), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted CuCs2Se4 tetrahedra that share corners with four equivalent Se(2)CsLu3Cu2 octahedra, corners with four equivalent Cu(2)Se4 tetrahedra, edges with four equivalent Lu(1)Se6 octahedra, and edges with two equivalent Cu(1)Cs2Se4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the second Cu site, Cu(2) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Lu(1)Se6 octahedra, corners with two equivalent Cu(1)Cs2Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, edges with three equivalent Lu(1)Se6 octahedra, and an edgeedge with one Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-60°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Lu(1), and two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded to one Cs(1), three equivalent Lu(1), and two equivalent Cu(2) atoms to form distorted SeCsLu3Cu2 octahedra that share a cornercorner with one Se(2)CsLu3Cu2 octahedra, corners with two equivalent Cu(1)Cs2Se4 tetrahedra, and edges with four equivalent Se(2)CsLu3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Lu(1), one Cu(1), and two equivalent Cu(2) atoms.

CsLu2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Se(1), two equivalent Se(2), and four equivalent Se(3) atoms. Both Cs(1)-Cu(1) bond lengths are 3.75 Å. Both Cs(1)-Se(1) bond lengths are 3.56 Å. Both Cs(1)-Se(2) bond lengths are 3.48 Å. All Cs(1)-Se(3) bond lengths are 3.60 Å. Lu(1) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form LuSe6 octahedra that share a cornercorner with one Lu(1)Se6 octahedra, corners with four equivalent Cu(2)Se4 tetrahedra, edges with four equivalent Lu(1)Se6 octahedra, edges with two equivalent Cu(1)Cs2Se4 tetrahedra, and edges with three equivalent Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. The Lu(1)-Se(1) bond length is 2.77 Å. Both Lu(1)-Se(3) bond lengths are 2.79 Å. There is one shorter (2.77 Å) and two longer (2.87 Å) Lu(1)-Se(2) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Cs(1), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted CuCs2Se4 tetrahedra that share corners with four equivalent Se(2)CsLu3Cu2 octahedra, corners with four equivalent Cu(2)Se4 tetrahedra, edges with four equivalent Lu(1)Se6 octahedra, and edges with two equivalent Cu(1)Cs2Se4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. Both Cu(1)-Se(1) bond lengths are 2.36 Å. Both Cu(1)-Se(3) bond lengths are 2.70 Å. In the second Cu site, Cu(2) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Lu(1)Se6 octahedra, corners with two equivalent Cu(1)Cs2Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, edges with three equivalent Lu(1)Se6 octahedra, and an edgeedge with one Cu(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-60°. Both Cu(2)-Se(2) bond lengths are 2.49 Å. There is one shorter (2.49 Å) and one longer (2.51 Å) Cu(2)-Se(3) bond length. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Lu(1), and two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded to one Cs(1), three equivalent Lu(1), and two equivalent Cu(2) atoms to form distorted SeCsLu3Cu2 octahedra that share a cornercorner with one Se(2)CsLu3Cu2 octahedra, corners with two equivalent Cu(1)Cs2Se4 tetrahedra, and edges with four equivalent Se(2)CsLu3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Lu(1), one Cu(1), and two equivalent Cu(2) atoms.

[CIF] data_CsLu2Cu3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.556 _cell_length_b 7.556 _cell_length_c 17.082 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 148.798 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLu2Cu3Se5 _chemical_formula_sum 'Cs2 Lu4 Cu6 Se10' _cell_volume 505.209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.061 0.939 0.750 1.0 Cs Cs1 1 0.939 0.061 0.250 1.0 Lu Lu2 1 0.193 0.807 0.408 1.0 Lu Lu3 1 0.193 0.807 0.092 1.0 Lu Lu4 1 0.807 0.193 0.592 1.0 Lu Lu5 1 0.807 0.193 0.908 1.0 Cu Cu6 1 0.656 0.344 0.250 1.0 Cu Cu7 1 0.581 0.419 0.967 1.0 Cu Cu8 1 0.419 0.581 0.033 1.0 Cu Cu9 1 0.344 0.656 0.750 1.0 Cu Cu10 1 0.419 0.581 0.467 1.0 Cu Cu11 1 0.581 0.419 0.533 1.0 Se Se12 1 0.238 0.762 0.250 1.0 Se Se13 1 0.830 0.170 0.069 1.0 Se Se14 1 0.762 0.238 0.750 1.0 Se Se15 1 0.170 0.830 0.569 1.0 Se Se16 1 0.170 0.830 0.931 1.0 Se Se17 1 0.436 0.564 0.888 1.0 Se Se18 1 0.564 0.436 0.112 1.0 Se Se19 1 0.436 0.564 0.612 1.0 Se Se20 1 0.564 0.436 0.388 1.0 Se Se21 1 0.830 0.170 0.431 1.0 [/CIF]

KMg6CrO8

P4/mmm

tetragonal

KMg6CrO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form KO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent K(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent K(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent K(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(1), four equivalent Mg(3), and one Cr(1) atom to form OKMg4Cr octahedra that share corners with six equivalent O(1)KMg4Cr octahedra, edges with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(1)KMg4Cr octahedra, and edges with four equivalent O(4)Mg4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to two equivalent K(1), two equivalent Mg(1), and two equivalent Mg(3) atoms to form OK2Mg4 octahedra that share corners with two equivalent O(4)Mg4Cr2 octahedra, corners with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(1)KMg4Cr octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Cr(1) atoms to form OMg4Cr2 octahedra that share corners with two equivalent O(3)K2Mg4 octahedra, corners with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(1)KMg4Cr octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

KMg6CrO8 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form KO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent K(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both K(1)-O(1) bond lengths are 2.42 Å. All K(1)-O(3) bond lengths are 2.22 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent K(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.21 Å. All Mg(1)-O(3) bond lengths are 2.22 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.14 Å. All Mg(2)-O(4) bond lengths are 2.22 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent K(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Mg(3)-O(3) bond length is 2.12 Å. The Mg(3)-O(4) bond length is 2.23 Å. Both Mg(3)-O(1) bond lengths are 2.24 Å. Both Mg(3)-O(2) bond lengths are 2.22 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cr(1)-O(1) bond lengths are 1.93 Å. All Cr(1)-O(4) bond lengths are 2.22 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one K(1), four equivalent Mg(3), and one Cr(1) atom to form OKMg4Cr octahedra that share corners with six equivalent O(1)KMg4Cr octahedra, edges with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(1)KMg4Cr octahedra, and edges with four equivalent O(4)Mg4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to two equivalent K(1), two equivalent Mg(1), and two equivalent Mg(3) atoms to form OK2Mg4 octahedra that share corners with two equivalent O(4)Mg4Cr2 octahedra, corners with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(3)K2Mg4 octahedra, edges with four equivalent O(1)KMg4Cr octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Cr(1) atoms to form OMg4Cr2 octahedra that share corners with two equivalent O(3)K2Mg4 octahedra, corners with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(1)KMg4Cr octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_KMg6CrO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.705 _cell_length_b 4.445 _cell_length_c 4.445 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg6CrO8 _chemical_formula_sum 'K1 Mg6 Cr1 O8' _cell_volume 171.962 _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 0.000 0.000 0.000 1.0 Mg Mg1 1 0.000 0.500 0.500 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.244 0.000 0.500 1.0 Mg Mg4 1 0.756 0.000 0.500 1.0 Mg Mg5 1 0.244 0.500 0.000 1.0 Mg Mg6 1 0.756 0.500 0.000 1.0 Cr Cr7 1 0.500 0.000 0.000 1.0 O O8 1 0.278 0.000 0.000 1.0 O O9 1 0.722 0.000 0.000 1.0 O O10 1 0.254 0.500 0.500 1.0 O O11 1 0.746 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

Ca2WFeO6

Imm2

orthorhombic

Ca2WFeO6 crystallizes in the orthorhombic Imm2 space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom.

Ca2WFeO6 crystallizes in the orthorhombic Imm2 space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Both Ca(1)-O(2) bond lengths are 2.57 Å. Both Ca(1)-O(3) bond lengths are 2.58 Å. There is one shorter (2.44 Å) and two longer (2.85 Å) Ca(1)-O(1) bond lengths. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both W(1)-O(1) bond lengths are 1.93 Å. Both W(1)-O(2) bond lengths are 1.92 Å. Both W(1)-O(3) bond lengths are 1.96 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Fe(1)-O(1) bond lengths are 1.99 Å. Both Fe(1)-O(2) bond lengths are 2.15 Å. Both Fe(1)-O(3) bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom.

[CIF] data_Ca2FeWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.631 _cell_length_b 5.631 _cell_length_c 5.631 _cell_angle_alpha 119.942 _cell_angle_beta 118.162 _cell_angle_gamma 91.657 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeWO6 _chemical_formula_sum 'Ca2 Fe1 W1 O6' _cell_volume 127.949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.291 0.750 0.541 1.0 Ca Ca1 1 0.792 0.250 0.541 1.0 Fe Fe2 1 0.482 0.500 0.982 1.0 W W3 1 0.977 0.000 0.977 1.0 O O4 1 0.717 0.754 0.963 1.0 O O5 1 0.209 0.246 0.963 1.0 O O6 1 0.200 0.253 0.452 1.0 O O7 1 0.200 0.747 0.947 1.0 O O8 1 0.722 0.231 0.953 1.0 O O9 1 0.722 0.769 0.492 1.0 [/CIF]

CS2(S)12

R-3m

trigonal

CS2(S)12 is Tetraauricupride structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three 1,2,3,4,5,6,7,8,9,10,11,12-dodecathiacyclododecane molecules and three CS2 clusters. In each CS2 cluster, C(1) is bonded in a linear geometry to two equivalent S(3) atoms. S(3) is bonded in a single-bond geometry to one C(1) atom.

CS2(S)12 is Tetraauricupride structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three 1,2,3,4,5,6,7,8,9,10,11,12-dodecathiacyclododecane molecules and three CS2 clusters. In each CS2 cluster, C(1) is bonded in a linear geometry to two equivalent S(3) atoms. Both C(1)-S(3) bond lengths are 1.55 Å. S(3) is bonded in a single-bond geometry to one C(1) atom.

[CIF] data_CS14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.453 _cell_length_b 7.453 _cell_length_c 7.453 _cell_angle_alpha 94.476 _cell_angle_beta 94.476 _cell_angle_gamma 94.476 _symmetry_Int_Tables_number 1 _chemical_formula_structural CS14 _chemical_formula_sum 'C1 S14' _cell_volume 410.000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.500 0.500 0.500 1.0 S S1 1 0.224 0.224 0.839 1.0 S S2 1 0.839 0.224 0.224 1.0 S S3 1 0.161 0.776 0.776 1.0 S S4 1 0.776 0.161 0.776 1.0 S S5 1 0.776 0.776 0.161 1.0 S S6 1 0.303 0.697 0.000 1.0 S S7 1 0.000 0.303 0.697 1.0 S S8 1 0.697 0.000 0.303 1.0 S S9 1 0.697 0.303 0.000 1.0 S S10 1 0.000 0.697 0.303 1.0 S S11 1 0.303 0.000 0.697 1.0 S S12 1 0.369 0.369 0.369 1.0 S S13 1 0.631 0.631 0.631 1.0 S S14 1 0.224 0.839 0.224 1.0 [/CIF]

Li3FeCo3O8

R-3m

trigonal

Li3FeCo3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra 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)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi2FeCo2 square pyramids that share corners with nine equivalent O(1)Li2FeCo2 square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2FeCo2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2FeCo2 square pyramids. The corner-sharing octahedra are not tilted.

Li3FeCo3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Li(1)-O(2) bond lengths are 2.15 Å. All Li(1)-O(1) bond lengths are 2.18 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. All Fe(1)-O(1) bond lengths are 1.97 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)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Co(1)-O(2) bond lengths are 2.05 Å. All Co(1)-O(1) bond lengths are 2.02 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and two equivalent Co(1) atoms to form OLi2FeCo2 square pyramids that share corners with nine equivalent O(1)Li2FeCo2 square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2FeCo2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2FeCo2 square pyramids. The corner-sharing octahedra are not tilted.

[CIF] data_Li3FeCo3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.973 _cell_length_b 5.973 _cell_length_c 5.973 _cell_angle_alpha 59.161 _cell_angle_beta 59.161 _cell_angle_gamma 59.161 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3FeCo3O8 _chemical_formula_sum 'Li3 Fe1 Co3 O8' _cell_volume 147.792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.000 0.000 1.0 Li Li1 1 0.000 0.500 0.000 1.0 Li Li2 1 0.000 0.000 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 Co Co4 1 0.500 0.500 0.000 1.0 Co Co5 1 0.000 0.500 0.500 1.0 Co Co6 1 0.500 0.000 0.500 1.0 O O7 1 0.765 0.253 0.765 1.0 O O8 1 0.253 0.765 0.765 1.0 O O9 1 0.765 0.765 0.253 1.0 O O10 1 0.256 0.256 0.256 1.0 O O11 1 0.744 0.744 0.744 1.0 O O12 1 0.235 0.235 0.747 1.0 O O13 1 0.747 0.235 0.235 1.0 O O14 1 0.235 0.747 0.235 1.0 [/CIF]

Cs2Hg(BSe)9

P-1

triclinic

Cs2Hg(BSe)9 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Se(2), one Se(5), one Se(6), one Se(7), one Se(9), two equivalent Se(3), and two equivalent Se(8) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one B(7), one Se(2), one Se(5), one Se(6), one Se(7), one Se(9), two equivalent Se(1), and two equivalent Se(4) atoms. Hg(1) is bonded in a distorted trigonal planar geometry to one Se(7), one Se(8), and one Se(9) atom. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one B(2), one B(3), one B(4), one B(5), one B(6), and one Se(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(4), one B(5), one B(6), and one Se(2) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(4), one B(5), one B(6), and one Se(3) atom. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(5), one B(6), and one Se(4) atom. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(4), one B(6), and one Se(5) atom. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(3), one B(4), one B(5), and one Se(6) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one Cs(2), one Se(1), one Se(2), and one Se(7) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one Se(5), one Se(6), and one Se(9) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one Se(3), one Se(4), and one Se(8) atom. There are nine inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(2), one B(1), and one B(7) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(2), and one B(7) atom. In the third Se site, Se(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), one B(3), and one B(9) atom. In the fourth Se site, Se(4) is bonded in a distorted L-shaped geometry to two equivalent Cs(2), one B(4), and one B(9) atom. In the fifth Se site, Se(5) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(5), and one B(8) atom. In the sixth Se site, Se(6) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(6), and one B(8) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Hg(1), and one B(7) atom. In the eighth Se site, Se(8) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Hg(1), and one B(9) atom. In the ninth Se site, Se(9) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Hg(1), and one B(8) atom.

Cs2Hg(BSe)9 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one Se(2), one Se(5), one Se(6), one Se(7), one Se(9), two equivalent Se(3), and two equivalent Se(8) atoms. The Cs(1)-Se(2) bond length is 3.84 Å. The Cs(1)-Se(5) bond length is 4.07 Å. The Cs(1)-Se(6) bond length is 3.94 Å. The Cs(1)-Se(7) bond length is 3.64 Å. The Cs(1)-Se(9) bond length is 3.98 Å. There is one shorter (3.74 Å) and one longer (3.84 Å) Cs(1)-Se(3) bond length. There is one shorter (3.81 Å) and one longer (4.06 Å) Cs(1)-Se(8) bond length. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one B(7), one Se(2), one Se(5), one Se(6), one Se(7), one Se(9), two equivalent Se(1), and two equivalent Se(4) atoms. The Cs(2)-B(7) bond length is 3.85 Å. The Cs(2)-Se(2) bond length is 3.87 Å. The Cs(2)-Se(5) bond length is 4.04 Å. The Cs(2)-Se(6) bond length is 3.84 Å. The Cs(2)-Se(7) bond length is 3.91 Å. The Cs(2)-Se(9) bond length is 4.21 Å. There is one shorter (3.82 Å) and one longer (3.92 Å) Cs(2)-Se(1) bond length. There is one shorter (3.80 Å) and one longer (4.00 Å) Cs(2)-Se(4) bond length. Hg(1) is bonded in a distorted trigonal planar geometry to one Se(7), one Se(8), and one Se(9) atom. The Hg(1)-Se(7) bond length is 2.68 Å. The Hg(1)-Se(8) bond length is 2.63 Å. The Hg(1)-Se(9) bond length is 2.60 Å. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one B(2), one B(3), one B(4), one B(5), one B(6), and one Se(1) atom. The B(1)-B(2) bond length is 1.78 Å. The B(1)-B(3) bond length is 1.78 Å. The B(1)-B(4) bond length is 1.80 Å. The B(1)-B(5) bond length is 1.79 Å. The B(1)-B(6) bond length is 1.77 Å. The B(1)-Se(1) bond length is 2.02 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(4), one B(5), one B(6), and one Se(2) atom. The B(2)-B(3) bond length is 1.80 Å. The B(2)-B(4) bond length is 1.79 Å. The B(2)-B(5) bond length is 1.80 Å. The B(2)-B(6) bond length is 1.79 Å. The B(2)-Se(2) bond length is 2.03 Å. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(4), one B(5), one B(6), and one Se(3) atom. The B(3)-B(4) bond length is 1.78 Å. The B(3)-B(5) bond length is 1.79 Å. The B(3)-B(6) bond length is 1.77 Å. The B(3)-Se(3) bond length is 2.02 Å. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(5), one B(6), and one Se(4) atom. The B(4)-B(5) bond length is 1.80 Å. The B(4)-B(6) bond length is 1.79 Å. The B(4)-Se(4) bond length is 2.02 Å. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(4), one B(6), and one Se(5) atom. The B(5)-B(6) bond length is 1.78 Å. The B(5)-Se(5) bond length is 2.03 Å. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(3), one B(4), one B(5), and one Se(6) atom. The B(6)-Se(6) bond length is 2.02 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one Cs(2), one Se(1), one Se(2), and one Se(7) atom. The B(7)-Se(1) bond length is 1.97 Å. The B(7)-Se(2) bond length is 1.99 Å. The B(7)-Se(7) bond length is 1.94 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one Se(5), one Se(6), and one Se(9) atom. The B(8)-Se(5) bond length is 1.98 Å. The B(8)-Se(6) bond length is 1.98 Å. The B(8)-Se(9) bond length is 1.95 Å. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one Se(3), one Se(4), and one Se(8) atom. The B(9)-Se(3) bond length is 1.97 Å. The B(9)-Se(4) bond length is 1.98 Å. The B(9)-Se(8) bond length is 1.94 Å. There are nine inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(2), one B(1), and one B(7) atom. In the second Se site, Se(2) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(2), and one B(7) atom. In the third Se site, Se(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), one B(3), and one B(9) atom. In the fourth Se site, Se(4) is bonded in a distorted L-shaped geometry to two equivalent Cs(2), one B(4), and one B(9) atom. In the fifth Se site, Se(5) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(5), and one B(8) atom. In the sixth Se site, Se(6) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(6), and one B(8) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Hg(1), and one B(7) atom. In the eighth Se site, Se(8) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Hg(1), and one B(9) atom. In the ninth Se site, Se(9) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Hg(1), and one B(8) atom.

[CIF] data_Cs2Hg(BSe)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.113 _cell_length_b 10.950 _cell_length_c 11.271 _cell_angle_alpha 100.093 _cell_angle_beta 90.479 _cell_angle_gamma 116.071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Hg(BSe)9 _chemical_formula_sum 'Cs4 Hg2 B18 Se18' _cell_volume 1098.637 _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 0.205 0.827 0.998 1.0 Cs Cs1 1 0.795 0.173 0.002 1.0 Cs Cs2 1 0.823 0.654 0.485 1.0 Cs Cs3 1 0.177 0.346 0.515 1.0 Hg Hg4 1 0.672 0.675 0.925 1.0 Hg Hg5 1 0.328 0.325 0.075 1.0 B B6 1 0.487 0.840 0.450 1.0 B B7 1 0.513 0.160 0.550 1.0 B B8 1 0.340 0.880 0.414 1.0 B B9 1 0.660 0.120 0.586 1.0 B B10 1 0.514 0.956 0.351 1.0 B B11 1 0.486 0.044 0.649 1.0 B B12 1 0.660 0.993 0.462 1.0 B B13 1 0.340 0.007 0.538 1.0 B B14 1 0.578 0.940 0.596 1.0 B B15 1 0.422 0.060 0.404 1.0 B B16 1 0.382 0.872 0.566 1.0 B B17 1 0.618 0.128 0.434 1.0 B B18 1 0.257 0.590 0.288 1.0 B B19 1 0.743 0.410 0.712 1.0 B B20 1 0.435 0.720 0.742 1.0 B B21 1 0.565 0.280 0.258 1.0 B B22 1 0.746 0.908 0.220 1.0 B B23 1 0.254 0.092 0.780 1.0 Se Se24 1 0.449 0.644 0.377 1.0 Se Se25 1 0.551 0.356 0.623 1.0 Se Se26 1 0.167 0.720 0.308 1.0 Se Se27 1 0.833 0.280 0.692 1.0 Se Se28 1 0.552 0.900 0.180 1.0 Se Se29 1 0.448 0.100 0.820 1.0 Se Se30 1 0.835 0.975 0.390 1.0 Se Se31 1 0.165 0.025 0.610 1.0 Se Se32 1 0.638 0.849 0.714 1.0 Se Se33 1 0.362 0.151 0.286 1.0 Se Se34 1 0.263 0.721 0.657 1.0 Se Se35 1 0.737 0.279 0.343 1.0 Se Se36 1 0.140 0.407 0.188 1.0 Se Se37 1 0.860 0.593 0.812 1.0 Se Se38 1 0.864 0.865 0.100 1.0 Se Se39 1 0.136 0.135 0.900 1.0 Se Se40 1 0.396 0.593 0.853 1.0 Se Se41 1 0.604 0.407 0.147 1.0 [/CIF]

LiFe4(PO4)4

Imm2

orthorhombic

LiFe4(PO4)4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third P site, P(3) is bonded to one O(3), one O(4), and two equivalent O(7) atoms to form PO4 tetrahedra that share 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 43-53°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one P(2) atom to form distorted edge-sharing OLiFe2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom.

LiFe4(PO4)4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. Both Li(1)-O(4) bond lengths are 2.01 Å. Both Li(1)-O(6) bond lengths are 2.09 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(4) bond length is 2.01 Å. Both Fe(1)-O(5) bond lengths are 2.18 Å. Both Fe(1)-O(7) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. The Fe(2)-O(1) bond length is 1.97 Å. The Fe(2)-O(3) bond length is 1.96 Å. Both Fe(2)-O(6) bond lengths are 2.15 Å. Both Fe(2)-O(7) bond lengths are 2.18 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Both P(1)-O(1) bond lengths are 1.52 Å. Both P(1)-O(5) bond lengths are 1.59 Å. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. Both P(2)-O(2) bond lengths are 1.52 Å. Both P(2)-O(6) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(3), one O(4), and two equivalent O(7) atoms to form PO4 tetrahedra that share 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 43-53°. The P(3)-O(3) bond length is 1.51 Å. The P(3)-O(4) bond length is 1.56 Å. Both P(3)-O(7) bond lengths are 1.58 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one P(2) atom to form distorted edge-sharing OLiFe2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom.

[CIF] data_LiFe4(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.013 _cell_length_b 8.013 _cell_length_c 8.013 _cell_angle_alpha 141.063 _cell_angle_beta 119.572 _cell_angle_gamma 74.255 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe4(PO4)4 _chemical_formula_sum 'Li1 Fe4 P4 O16' _cell_volume 275.238 _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 0.326 0.000 0.326 1.0 Fe Fe1 1 0.129 0.130 0.998 1.0 Fe Fe2 1 0.623 0.623 1.000 1.0 Fe Fe3 1 0.377 0.377 1.000 1.0 Fe Fe4 1 0.868 0.870 0.998 1.0 P P5 1 0.152 0.500 0.652 1.0 P P6 1 0.659 0.000 0.659 1.0 P P7 1 0.096 0.748 0.348 1.0 P P8 1 0.600 0.252 0.348 1.0 O O9 1 0.357 0.599 0.758 1.0 O O10 1 0.863 0.099 0.764 1.0 O O11 1 0.890 0.652 0.239 1.0 O O12 1 0.395 0.149 0.246 1.0 O O13 1 0.160 0.401 0.758 1.0 O O14 1 0.665 0.901 0.764 1.0 O O15 1 0.097 0.851 0.246 1.0 O O16 1 0.587 0.348 0.239 1.0 O O17 1 0.042 0.254 0.296 1.0 O O18 1 0.535 0.771 0.306 1.0 O O19 1 0.210 0.509 0.223 1.0 O O20 1 0.714 0.013 0.223 1.0 O O21 1 0.210 0.987 0.702 1.0 O O22 1 0.714 0.491 0.702 1.0 O O23 1 0.042 0.746 0.787 1.0 O O24 1 0.535 0.229 0.765 1.0 [/CIF]

K2Li14Zr3O14

Immm

orthorhombic

K2Li14Zr3O14 crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(2) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Zr(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, an edgeedge with one Zr(1)O6 octahedra, an edgeedge with one Zr(2)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-38°. In the third Li site, Li(3) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, an edgeedge with one Zr(2)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-37°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with eight equivalent Li(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, an edgeedge with one Zr(1)O6 octahedra, edges with two equivalent Li(3)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Zr(1), and one Zr(2) atom to form distorted OLi3Zr2 square pyramids that share corners with two equivalent O(1)Li3Zr2 square pyramids, edges with two equivalent O(4)Li6Zr hexagonal pyramids, and an edgeedge with one O(1)Li3Zr2 square pyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Li(2), one Li(3), two equivalent Li(1), and one Zr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent Li(1), two equivalent Li(3), and one Zr(2) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), four equivalent Li(1), and one Zr(1) atom to form distorted OLi6Zr hexagonal pyramids that share a cornercorner with one O(4)Li6Zr hexagonal pyramid, an edgeedge with one O(4)Li6Zr hexagonal pyramid, and edges with four equivalent O(1)Li3Zr2 square pyramids.

K2Li14Zr3O14 crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(2) atoms. Both K(1)-O(3) bond lengths are 3.10 Å. All K(1)-O(2) bond lengths are 3.01 Å. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Zr(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, an edgeedge with one Zr(1)O6 octahedra, an edgeedge with one Zr(2)O6 octahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.13 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-38°. Both Li(2)-O(2) bond lengths are 1.96 Å. Both Li(2)-O(4) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share a cornercorner with one Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, an edgeedge with one Zr(2)O6 octahedra, an edgeedge with one Li(3)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-37°. The Li(3)-O(1) bond length is 1.91 Å. The Li(3)-O(2) bond length is 2.14 Å. Both Li(3)-O(3) bond lengths are 1.95 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with eight equivalent Li(1)O4 tetrahedra. Both Zr(1)-O(4) bond lengths are 2.12 Å. All Zr(1)-O(1) bond lengths are 2.15 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, an edgeedge with one Zr(1)O6 octahedra, edges with two equivalent Li(3)O4 tetrahedra, and edges with four equivalent Li(1)O4 tetrahedra. Both Zr(2)-O(1) bond lengths are 2.31 Å. Both Zr(2)-O(2) bond lengths are 2.07 Å. Both Zr(2)-O(3) bond lengths are 2.11 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Zr(1), and one Zr(2) atom to form distorted OLi3Zr2 square pyramids that share corners with two equivalent O(1)Li3Zr2 square pyramids, edges with two equivalent O(4)Li6Zr hexagonal pyramids, and an edgeedge with one O(1)Li3Zr2 square pyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Li(2), one Li(3), two equivalent Li(1), and one Zr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent Li(1), two equivalent Li(3), and one Zr(2) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), four equivalent Li(1), and one Zr(1) atom to form distorted OLi6Zr hexagonal pyramids that share a cornercorner with one O(4)Li6Zr hexagonal pyramid, an edgeedge with one O(4)Li6Zr hexagonal pyramid, and edges with four equivalent O(1)Li3Zr2 square pyramids.

[CIF] data_K2Li14Zr3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.316 _cell_length_b 8.316 _cell_length_c 8.316 _cell_angle_alpha 127.479 _cell_angle_beta 123.251 _cell_angle_gamma 80.980 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Li14Zr3O14 _chemical_formula_sum 'K2 Li14 Zr3 O14' _cell_volume 367.801 _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 0.500 0.759 0.259 1.0 K K1 1 0.500 0.241 0.741 1.0 Li Li2 1 0.706 0.136 0.113 1.0 Li Li3 1 0.977 0.864 0.570 1.0 Li Li4 1 0.023 0.593 0.887 1.0 Li Li5 1 0.294 0.407 0.430 1.0 Li Li6 1 0.023 0.136 0.430 1.0 Li Li7 1 0.846 0.500 0.346 1.0 Li Li8 1 0.154 0.500 0.654 1.0 Li Li9 1 0.413 0.771 0.643 1.0 Li Li10 1 0.587 0.229 0.357 1.0 Li Li11 1 0.872 0.229 0.643 1.0 Li Li12 1 0.128 0.771 0.357 1.0 Li Li13 1 0.706 0.593 0.570 1.0 Li Li14 1 0.294 0.864 0.887 1.0 Li Li15 1 0.977 0.407 0.113 1.0 Zr Zr16 1 0.000 0.000 0.000 1.0 Zr Zr17 1 0.272 0.272 0.000 1.0 Zr Zr18 1 0.728 0.728 0.000 1.0 O O19 1 0.052 0.872 0.179 1.0 O O20 1 0.421 0.629 0.791 1.0 O O21 1 0.838 0.629 0.209 1.0 O O22 1 0.579 0.371 0.209 1.0 O O23 1 0.162 0.371 0.791 1.0 O O24 1 0.745 0.030 0.286 1.0 O O25 1 0.255 0.541 0.286 1.0 O O26 1 0.255 0.970 0.714 1.0 O O27 1 0.745 0.459 0.714 1.0 O O28 1 0.000 0.712 0.712 1.0 O O29 1 0.000 0.288 0.288 1.0 O O30 1 0.693 0.872 0.821 1.0 O O31 1 0.307 0.128 0.179 1.0 O O32 1 0.948 0.128 0.821 1.0 [/CIF]

Na5Fe2P2(CO7)2

Pc

monoclinic

Na5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(4), one O(5), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms. In the third Na site, Na(3) is bonded to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(10) atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(3)O7 pentagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Na(4)O7 pentagonal bipyramid, an edgeedge with one P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the fourth Na site, Na(4) is bonded to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(11) atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(4)O7 pentagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Na(3)O7 pentagonal bipyramid, an edgeedge with one P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 65°. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), and two equivalent O(14) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one Na(3)O7 pentagonal bipyramid, a cornercorner with one Na(4)O7 pentagonal bipyramid, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(13), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one Na(3)O7 pentagonal bipyramid, an edgeedge with one Na(4)O7 pentagonal bipyramid, a faceface with one Na(3)O7 pentagonal bipyramid, and a faceface with one Na(4)O7 pentagonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(13) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Na(3)O7 pentagonal bipyramid, and a cornercorner with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 41-53°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Na(3)O7 pentagonal bipyramid, a cornercorner with one Na(4)O7 pentagonal bipyramid, an edgeedge with one Na(3)O7 pentagonal bipyramid, and an edgeedge with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 33-46°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(5), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(2), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(5), two equivalent Na(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(5), two equivalent Na(4), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(3), one Na(4), two equivalent Na(5), and one C(1) atom.

Na5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(4), one O(5), and two equivalent O(1) atoms. The Na(1)-O(12) bond length is 2.63 Å. The Na(1)-O(13) bond length is 2.41 Å. The Na(1)-O(4) bond length is 2.50 Å. The Na(1)-O(5) bond length is 2.40 Å. There is one shorter (2.50 Å) and one longer (2.78 Å) Na(1)-O(1) bond length. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms. The Na(2)-O(1) bond length is 2.23 Å. The Na(2)-O(2) bond length is 2.63 Å. The Na(2)-O(3) bond length is 2.51 Å. The Na(2)-O(6) bond length is 2.37 Å. The Na(2)-O(7) bond length is 2.32 Å. There is one shorter (2.48 Å) and one longer (2.89 Å) Na(2)-O(4) bond length. In the third Na site, Na(3) is bonded to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(10) atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(3)O7 pentagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Na(4)O7 pentagonal bipyramid, an edgeedge with one P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 68°. The Na(3)-O(12) bond length is 2.39 Å. The Na(3)-O(13) bond length is 2.58 Å. The Na(3)-O(14) bond length is 2.34 Å. The Na(3)-O(8) bond length is 2.67 Å. The Na(3)-O(9) bond length is 2.31 Å. There is one shorter (2.62 Å) and one longer (2.84 Å) Na(3)-O(10) bond length. In the fourth Na site, Na(4) is bonded to one O(12), one O(13), one O(14), one O(8), one O(9), and two equivalent O(11) atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Na(4)O7 pentagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Na(3)O7 pentagonal bipyramid, an edgeedge with one P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Na(3)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 65°. The Na(4)-O(12) bond length is 2.38 Å. The Na(4)-O(13) bond length is 2.59 Å. The Na(4)-O(14) bond length is 2.37 Å. The Na(4)-O(8) bond length is 2.64 Å. The Na(4)-O(9) bond length is 2.30 Å. There is one shorter (2.64 Å) and one longer (2.80 Å) Na(4)-O(11) bond length. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(3), and two equivalent O(14) atoms. The Na(5)-O(10) bond length is 2.61 Å. The Na(5)-O(11) bond length is 2.48 Å. The Na(5)-O(2) bond length is 2.36 Å. The Na(5)-O(3) bond length is 2.59 Å. There is one shorter (2.46 Å) and one longer (2.80 Å) Na(5)-O(14) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share a cornercorner with one Na(3)O7 pentagonal bipyramid, a cornercorner with one Na(4)O7 pentagonal bipyramid, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Fe(1)-O(2) bond length is 2.15 Å. The Fe(1)-O(3) bond length is 2.18 Å. The Fe(1)-O(4) bond length is 2.14 Å. The Fe(1)-O(5) bond length is 1.98 Å. The Fe(1)-O(6) bond length is 1.98 Å. The Fe(1)-O(8) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(13), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one Na(3)O7 pentagonal bipyramid, an edgeedge with one Na(4)O7 pentagonal bipyramid, a faceface with one Na(3)O7 pentagonal bipyramid, and a faceface with one Na(4)O7 pentagonal bipyramid. The Fe(2)-O(10) bond length is 2.08 Å. The Fe(2)-O(11) bond length is 2.10 Å. The Fe(2)-O(12) bond length is 2.29 Å. The Fe(2)-O(13) bond length is 2.24 Å. The Fe(2)-O(7) bond length is 2.07 Å. The Fe(2)-O(9) bond length is 2.13 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(3) atom. The C(1)-O(14) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(13) atom. The C(2)-O(1) bond length is 1.27 Å. The C(2)-O(12) bond length is 1.31 Å. The C(2)-O(13) bond length is 1.32 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Na(3)O7 pentagonal bipyramid, and a cornercorner with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 41-53°. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Na(3)O7 pentagonal bipyramid, a cornercorner with one Na(4)O7 pentagonal bipyramid, an edgeedge with one Na(3)O7 pentagonal bipyramid, and an edgeedge with one Na(4)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 33-46°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.58 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one C(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(5), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(2), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Na(3), one Na(4), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(5), two equivalent Na(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(5), two equivalent Na(4), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Na(3), one Na(4), two equivalent Na(5), and one C(1) atom.

[CIF] data_Na5Fe2P2(CO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.595 _cell_length_b 5.259 _cell_length_c 18.026 _cell_angle_alpha 89.490 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Fe2P2(CO7)2 _chemical_formula_sum 'Na10 Fe4 P4 C4 O28' _cell_volume 625.204 _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 0.517 0.768 0.044 1.0 Na Na1 1 0.268 0.245 0.133 1.0 Na Na2 1 0.744 0.749 0.370 1.0 Na Na3 1 0.252 0.748 0.369 1.0 Na Na4 1 0.012 0.243 0.463 1.0 Na Na5 1 0.483 0.768 0.544 1.0 Na Na6 1 0.732 0.245 0.633 1.0 Na Na7 1 0.748 0.748 0.869 1.0 Na Na8 1 0.256 0.749 0.870 1.0 Na Na9 1 0.988 0.243 0.963 1.0 Fe Fe10 1 0.987 0.786 0.173 1.0 Fe Fe11 1 0.498 0.222 0.323 1.0 Fe Fe12 1 0.013 0.786 0.673 1.0 Fe Fe13 1 0.502 0.222 0.823 1.0 P P14 1 0.496 0.700 0.209 1.0 P P15 1 0.998 0.287 0.289 1.0 P P16 1 0.504 0.700 0.709 1.0 P P17 1 0.002 0.287 0.789 1.0 C C18 1 0.007 0.732 0.032 1.0 C C19 1 0.504 0.274 0.469 1.0 C C20 1 0.993 0.732 0.532 1.0 C C21 1 0.496 0.274 0.969 1.0 O O22 1 0.484 0.295 0.039 1.0 O O23 1 0.005 0.955 0.064 1.0 O O24 1 0.008 0.536 0.077 1.0 O O25 1 0.309 0.784 0.160 1.0 O O26 1 0.688 0.769 0.161 1.0 O O27 1 0.006 0.128 0.217 1.0 O O28 1 0.484 0.412 0.222 1.0 O O29 1 0.999 0.578 0.267 1.0 O O30 1 0.499 0.843 0.283 1.0 O O31 1 0.811 0.228 0.338 1.0 O O32 1 0.183 0.232 0.340 1.0 O O33 1 0.497 0.476 0.426 1.0 O O34 1 0.497 0.050 0.438 1.0 O O35 1 0.997 0.710 0.461 1.0 O O36 1 0.516 0.295 0.539 1.0 O O37 1 0.995 0.955 0.564 1.0 O O38 1 0.992 0.536 0.577 1.0 O O39 1 0.312 0.769 0.661 1.0 O O40 1 0.691 0.784 0.660 1.0 O O41 1 0.994 0.128 0.717 1.0 O O42 1 0.516 0.412 0.722 1.0 O O43 1 0.001 0.578 0.767 1.0 O O44 1 0.501 0.843 0.783 1.0 O O45 1 0.817 0.232 0.840 1.0 O O46 1 0.189 0.228 0.838 1.0 O O47 1 0.503 0.476 0.926 1.0 O O48 1 0.503 0.050 0.938 1.0 O O49 1 0.003 0.710 0.961 1.0 [/CIF]

TbMnO3

Pnma

orthorhombic

TbMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 34-35°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Mn(1) atoms to form distorted corner-sharing OTb2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Mn(1) atoms.

TbMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. There is one shorter (2.25 Å) and one longer (2.32 Å) Tb(1)-O(1) bond length. There are a spread of Tb(1)-O(2) bond distances ranging from 2.30-2.66 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 34-35°. Both Mn(1)-O(1) bond lengths are 1.98 Å. There are two shorter (1.95 Å) and two longer (2.08 Å) Mn(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Mn(1) atoms to form distorted corner-sharing OTb2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Mn(1) atoms.

[CIF] data_TbMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.271 _cell_length_b 5.635 _cell_length_c 7.567 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMnO3 _chemical_formula_sum 'Tb4 Mn4 O12' _cell_volume 224.776 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.518 0.572 0.250 1.0 Tb Tb1 1 0.982 0.072 0.250 1.0 Tb Tb2 1 0.482 0.428 0.750 1.0 Tb Tb3 1 0.018 0.928 0.750 1.0 Mn Mn4 1 0.000 0.500 0.000 1.0 Mn Mn5 1 0.500 0.000 0.500 1.0 Mn Mn6 1 0.000 0.500 0.500 1.0 Mn Mn7 1 0.500 0.000 0.000 1.0 O O8 1 0.394 0.967 0.250 1.0 O O9 1 0.106 0.467 0.250 1.0 O O10 1 0.606 0.033 0.750 1.0 O O11 1 0.894 0.533 0.750 1.0 O O12 1 0.800 0.809 0.054 1.0 O O13 1 0.700 0.309 0.446 1.0 O O14 1 0.200 0.191 0.554 1.0 O O15 1 0.300 0.691 0.946 1.0 O O16 1 0.200 0.191 0.946 1.0 O O17 1 0.300 0.691 0.554 1.0 O O18 1 0.800 0.809 0.446 1.0 O O19 1 0.700 0.309 0.054 1.0 [/CIF]

Y7Co6Sn23

P-3m1

trigonal

Y7Co6Sn23 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted hexagonal planar geometry to six equivalent Sn(5) atoms. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to two equivalent Co(1), one Sn(1), one Sn(6), two equivalent Sn(3), two equivalent Sn(5), and four equivalent Sn(2) atoms. Co(1) is bonded in a 6-coordinate geometry to two equivalent Y(2), one Sn(3), one Sn(6), and two equivalent Sn(5) atoms. There are six inequivalent Sn sites. In the first Sn site, Sn(6) is bonded in a 3-coordinate geometry to three equivalent Y(2), three equivalent Co(1), and one Sn(1) atom. In the second Sn site, Sn(1) is bonded in a 7-coordinate geometry to three equivalent Y(2), one Sn(6), and three equivalent Sn(2) atoms. In the third Sn site, Sn(2) is bonded in a 8-coordinate geometry to four equivalent Y(2), one Sn(1), one Sn(3), and two equivalent Sn(2) atoms. In the fourth Sn site, Sn(3) is bonded in a distorted single-bond geometry to two equivalent Y(2), one Co(1), one Sn(2), and one Sn(4) atom. In the fifth Sn site, Sn(4) is bonded in a distorted octahedral geometry to six equivalent Sn(3) atoms. In the sixth Sn site, Sn(5) is bonded in a 2-coordinate geometry to one Y(1), two equivalent Y(2), and two equivalent Co(1) atoms.

Y7Co6Sn23 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted hexagonal planar geometry to six equivalent Sn(5) atoms. All Y(1)-Sn(5) bond lengths are 3.52 Å. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to two equivalent Co(1), one Sn(1), one Sn(6), two equivalent Sn(3), two equivalent Sn(5), and four equivalent Sn(2) atoms. Both Y(2)-Co(1) bond lengths are 2.91 Å. The Y(2)-Sn(1) bond length is 3.48 Å. The Y(2)-Sn(6) bond length is 3.20 Å. Both Y(2)-Sn(3) bond lengths are 3.38 Å. Both Y(2)-Sn(5) bond lengths are 3.56 Å. There are two shorter (3.35 Å) and two longer (3.65 Å) Y(2)-Sn(2) bond lengths. Co(1) is bonded in a 6-coordinate geometry to two equivalent Y(2), one Sn(3), one Sn(6), and two equivalent Sn(5) atoms. The Co(1)-Sn(3) bond length is 2.33 Å. The Co(1)-Sn(6) bond length is 2.47 Å. Both Co(1)-Sn(5) bond lengths are 2.42 Å. There are six inequivalent Sn sites. In the first Sn site, Sn(6) is bonded in a 3-coordinate geometry to three equivalent Y(2), three equivalent Co(1), and one Sn(1) atom. The Sn(6)-Sn(1) bond length is 3.40 Å. In the second Sn site, Sn(1) is bonded in a 7-coordinate geometry to three equivalent Y(2), one Sn(6), and three equivalent Sn(2) atoms. All Sn(1)-Sn(2) bond lengths are 3.21 Å. In the third Sn site, Sn(2) is bonded in a 8-coordinate geometry to four equivalent Y(2), one Sn(1), one Sn(3), and two equivalent Sn(2) atoms. The Sn(2)-Sn(3) bond length is 3.26 Å. Both Sn(2)-Sn(2) bond lengths are 3.19 Å. In the fourth Sn site, Sn(3) is bonded in a distorted single-bond geometry to two equivalent Y(2), one Co(1), one Sn(2), and one Sn(4) atom. The Sn(3)-Sn(4) bond length is 2.82 Å. In the fifth Sn site, Sn(4) is bonded in a distorted octahedral geometry to six equivalent Sn(3) atoms. In the sixth Sn site, Sn(5) is bonded in a 2-coordinate geometry to one Y(1), two equivalent Y(2), and two equivalent Co(1) atoms.

[CIF] data_Y7Co6Sn23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.106 _cell_length_b 10.106 _cell_length_c 10.928 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y7Co6Sn23 _chemical_formula_sum 'Y7 Co6 Sn23' _cell_volume 966.543 _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 Y Y0 1 0.000 0.000 0.000 1.0 Y Y1 1 0.951 0.476 0.709 1.0 Y Y2 1 0.524 0.049 0.709 1.0 Y Y3 1 0.524 0.476 0.709 1.0 Y Y4 1 0.049 0.524 0.291 1.0 Y Y5 1 0.476 0.951 0.291 1.0 Y Y6 1 0.476 0.524 0.291 1.0 Co Co7 1 0.389 0.194 0.851 1.0 Co Co8 1 0.806 0.611 0.851 1.0 Co Co9 1 0.806 0.194 0.851 1.0 Co Co10 1 0.611 0.806 0.149 1.0 Co Co11 1 0.194 0.389 0.149 1.0 Co Co12 1 0.194 0.806 0.149 1.0 Sn Sn13 1 0.667 0.333 0.204 1.0 Sn Sn14 1 0.333 0.667 0.796 1.0 Sn Sn15 1 0.456 0.228 0.445 1.0 Sn Sn16 1 0.772 0.544 0.445 1.0 Sn Sn17 1 0.772 0.228 0.445 1.0 Sn Sn18 1 0.544 0.772 0.555 1.0 Sn Sn19 1 0.228 0.456 0.555 1.0 Sn Sn20 1 0.228 0.772 0.555 1.0 Sn Sn21 1 0.229 0.114 0.682 1.0 Sn Sn22 1 0.886 0.771 0.682 1.0 Sn Sn23 1 0.886 0.114 0.682 1.0 Sn Sn24 1 0.771 0.886 0.318 1.0 Sn Sn25 1 0.114 0.229 0.318 1.0 Sn Sn26 1 0.114 0.886 0.318 1.0 Sn Sn27 1 0.000 0.000 0.500 1.0 Sn Sn28 1 0.348 0.000 0.000 1.0 Sn Sn29 1 0.652 0.652 0.000 1.0 Sn Sn30 1 0.000 0.348 0.000 1.0 Sn Sn31 1 0.348 0.348 0.000 1.0 Sn Sn32 1 0.000 0.652 0.000 1.0 Sn Sn33 1 0.652 0.000 0.000 1.0 Sn Sn34 1 0.667 0.333 0.893 1.0 Sn Sn35 1 0.333 0.667 0.107 1.0 [/CIF]

Li5Cu3F14

P4/mnc

tetragonal

Li5Cu3F14 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a body-centered cubic geometry to eight equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent F(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Cu site, Cu(2) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Cu(2) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(2) atom.

Li5Cu3F14 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a body-centered cubic geometry to eight equivalent F(2) atoms. All Li(1)-F(2) bond lengths are 2.49 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent F(2) atoms. There are two shorter (2.02 Å) and two longer (2.16 Å) Li(2)-F(2) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Cu(1)-F(1) bond lengths are 1.87 Å. All Cu(1)-F(3) bond lengths are 1.87 Å. In the second Cu site, Cu(2) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Cu(2)-F(3) bond lengths are 1.90 Å. All Cu(2)-F(2) bond lengths are 1.93 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Cu(2) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(2) atom.

[CIF] data_Li5Cu3F14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.966 _cell_length_b 6.966 _cell_length_c 9.638 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Cu3F14 _chemical_formula_sum 'Li10 Cu6 F28' _cell_volume 467.655 _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 0.000 0.500 1.0 Li Li1 1 0.230 0.270 0.250 1.0 Li Li2 1 0.230 0.270 0.750 1.0 Li Li3 1 0.270 0.770 0.750 1.0 Li Li4 1 0.270 0.770 0.250 1.0 Li Li5 1 0.500 0.500 0.000 1.0 Li Li6 1 0.730 0.230 0.750 1.0 Li Li7 1 0.730 0.230 0.250 1.0 Li Li8 1 0.770 0.730 0.750 1.0 Li Li9 1 0.770 0.730 0.250 1.0 Cu Cu10 1 0.000 0.000 0.000 1.0 Cu Cu11 1 0.000 0.500 0.000 1.0 Cu Cu12 1 0.000 0.500 0.500 1.0 Cu Cu13 1 0.500 0.500 0.500 1.0 Cu Cu14 1 0.500 0.000 0.000 1.0 Cu Cu15 1 0.500 0.000 0.500 1.0 F F16 1 0.000 0.000 0.194 1.0 F F17 1 0.000 0.000 0.806 1.0 F F18 1 0.036 0.699 0.363 1.0 F F19 1 0.036 0.699 0.637 1.0 F F20 1 0.104 0.248 0.000 1.0 F F21 1 0.199 0.536 0.137 1.0 F F22 1 0.199 0.536 0.863 1.0 F F23 1 0.248 0.896 0.000 1.0 F F24 1 0.252 0.396 0.500 1.0 F F25 1 0.301 0.036 0.363 1.0 F F26 1 0.301 0.036 0.637 1.0 F F27 1 0.396 0.748 0.500 1.0 F F28 1 0.464 0.199 0.137 1.0 F F29 1 0.464 0.199 0.863 1.0 F F30 1 0.500 0.500 0.306 1.0 F F31 1 0.500 0.500 0.694 1.0 F F32 1 0.536 0.801 0.137 1.0 F F33 1 0.536 0.801 0.863 1.0 F F34 1 0.604 0.252 0.500 1.0 F F35 1 0.699 0.964 0.363 1.0 F F36 1 0.699 0.964 0.637 1.0 F F37 1 0.748 0.604 0.500 1.0 F F38 1 0.752 0.104 0.000 1.0 F F39 1 0.801 0.464 0.137 1.0 F F40 1 0.801 0.464 0.863 1.0 F F41 1 0.896 0.752 0.000 1.0 F F42 1 0.964 0.301 0.363 1.0 F F43 1 0.964 0.301 0.637 1.0 [/CIF]

NpSm3

P6_3/mmc

hexagonal

NpSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Np(1) is bonded to twelve equivalent Sm(1) atoms to form NpSm12 cuboctahedra that share corners with six equivalent Np(1)Sm12 cuboctahedra, corners with twelve equivalent Sm(1)Sm8Np4 cuboctahedra, edges with eighteen equivalent Sm(1)Sm8Np4 cuboctahedra, faces with eight equivalent Np(1)Sm12 cuboctahedra, and faces with twelve equivalent Sm(1)Sm8Np4 cuboctahedra. Sm(1) is bonded to four equivalent Np(1) and eight equivalent Sm(1) atoms to form SmSm8Np4 cuboctahedra that share corners with four equivalent Np(1)Sm12 cuboctahedra, corners with fourteen equivalent Sm(1)Sm8Np4 cuboctahedra, edges with six equivalent Np(1)Sm12 cuboctahedra, edges with twelve equivalent Sm(1)Sm8Np4 cuboctahedra, faces with four equivalent Np(1)Sm12 cuboctahedra, and faces with sixteen equivalent Sm(1)Sm8Np4 cuboctahedra.

NpSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Np(1) is bonded to twelve equivalent Sm(1) atoms to form NpSm12 cuboctahedra that share corners with six equivalent Np(1)Sm12 cuboctahedra, corners with twelve equivalent Sm(1)Sm8Np4 cuboctahedra, edges with eighteen equivalent Sm(1)Sm8Np4 cuboctahedra, faces with eight equivalent Np(1)Sm12 cuboctahedra, and faces with twelve equivalent Sm(1)Sm8Np4 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.60 Å) Np(1)-Sm(1) bond lengths. Sm(1) is bonded to four equivalent Np(1) and eight equivalent Sm(1) atoms to form SmSm8Np4 cuboctahedra that share corners with four equivalent Np(1)Sm12 cuboctahedra, corners with fourteen equivalent Sm(1)Sm8Np4 cuboctahedra, edges with six equivalent Np(1)Sm12 cuboctahedra, edges with twelve equivalent Sm(1)Sm8Np4 cuboctahedra, faces with four equivalent Np(1)Sm12 cuboctahedra, and faces with sixteen equivalent Sm(1)Sm8Np4 cuboctahedra. There are a spread of Sm(1)-Sm(1) bond distances ranging from 3.54-3.65 Å.

[CIF] data_Sm3Np _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.194 _cell_length_b 7.194 _cell_length_c 5.731 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Np _chemical_formula_sum 'Sm6 Np2' _cell_volume 256.865 _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 0.169 0.339 0.250 1.0 Sm Sm1 1 0.661 0.831 0.250 1.0 Sm Sm2 1 0.169 0.831 0.250 1.0 Sm Sm3 1 0.831 0.661 0.750 1.0 Sm Sm4 1 0.339 0.169 0.750 1.0 Sm Sm5 1 0.831 0.169 0.750 1.0 Np Np6 1 0.333 0.667 0.750 1.0 Np Np7 1 0.667 0.333 0.250 1.0 [/CIF]

CsYb3

I4/mmm

tetragonal

CsYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form CsYb12 cuboctahedra that share corners with four equivalent Cs(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Cs(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form distorted YbCs4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Cs4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Cs(1) and eight equivalent Yb(1) atoms to form YbCs4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Cs4Yb8 cuboctahedra, corners with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with six equivalent Cs(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra.

CsYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form CsYb12 cuboctahedra that share corners with four equivalent Cs(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra. All Cs(1)-Yb(2) bond lengths are 4.21 Å. All Cs(1)-Yb(1) bond lengths are 4.17 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Cs(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form distorted YbCs4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Cs4Yb8 cuboctahedra. All Yb(1)-Yb(1) bond lengths are 4.21 Å. All Yb(1)-Yb(2) bond lengths are 4.17 Å. In the second Yb site, Yb(2) is bonded to four equivalent Cs(1) and eight equivalent Yb(1) atoms to form YbCs4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Cs4Yb8 cuboctahedra, corners with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with six equivalent Cs(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra.

[CIF] data_CsYb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.191 _cell_length_b 7.191 _cell_length_c 7.191 _cell_angle_alpha 131.111 _cell_angle_beta 131.111 _cell_angle_gamma 71.637 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsYb3 _chemical_formula_sum 'Cs1 Yb3' _cell_volume 206.521 _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 0.000 0.000 0.000 1.0 Yb Yb1 1 0.750 0.250 0.500 1.0 Yb Yb2 1 0.250 0.750 0.500 1.0 Yb Yb3 1 0.500 0.500 0.000 1.0 [/CIF]

MgScAu2

Fm-3m

cubic

MgScAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Sc(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 Mg(1) and four equivalent Sc(1) atoms.

MgScAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Mg(1)-Au(1) bond lengths are 2.88 Å. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Sc(1)-Au(1) bond lengths are 2.88 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Sc(1) atoms.

[CIF] data_MgScAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.703 _cell_length_b 4.703 _cell_length_c 4.703 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScAu2 _chemical_formula_sum 'Mg1 Sc1 Au2' _cell_volume 73.540 _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 Sc Sc1 1 0.000 0.000 0.000 1.0 Au Au2 1 0.250 0.250 0.250 1.0 Au Au3 1 0.750 0.750 0.750 1.0 [/CIF]

NaLi2N

P6/mmm

hexagonal

NaLi2N crystallizes in the hexagonal P6/mmm space group. Na(1) is bonded in a linear geometry to six equivalent Li(1) and two equivalent N(1) atoms. Li(1) is bonded in a hexagonal planar geometry to three equivalent Na(1) and three equivalent Li(1) atoms. N(1) is bonded in a linear geometry to two equivalent Na(1) atoms.

NaLi2N crystallizes in the hexagonal P6/mmm space group. Na(1) is bonded in a linear geometry to six equivalent Li(1) and two equivalent N(1) atoms. All Na(1)-Li(1) bond lengths are 2.95 Å. Both Na(1)-N(1) bond lengths are 2.06 Å. Li(1) is bonded in a hexagonal planar geometry to three equivalent Na(1) and three equivalent Li(1) atoms. All Li(1)-Li(1) bond lengths are 2.95 Å. N(1) is bonded in a linear geometry to two equivalent Na(1) atoms.

[CIF] data_NaLi2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.106 _cell_length_b 5.106 _cell_length_c 4.127 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLi2N _chemical_formula_sum 'Na1 Li2 N1' _cell_volume 93.175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.000 0.500 1.0 Li Li1 1 0.333 0.667 0.500 1.0 Li Li2 1 0.667 0.333 0.500 1.0 N N3 1 0.000 0.000 0.000 1.0 [/CIF]

Zn3Co

Pm-3m

cubic

Zn3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Co(1) is bonded to twelve equivalent Zn(1) atoms to form CoZn12 cuboctahedra that share corners with twelve equivalent Co(1)Zn12 cuboctahedra, edges with twenty-four equivalent Zn(1)Zn8Co4 cuboctahedra, faces with six equivalent Co(1)Zn12 cuboctahedra, and faces with twelve equivalent Zn(1)Zn8Co4 cuboctahedra. Zn(1) is bonded to four equivalent Co(1) and eight equivalent Zn(1) atoms to form ZnZn8Co4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Co4 cuboctahedra, edges with eight equivalent Co(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Co4 cuboctahedra, faces with four equivalent Co(1)Zn12 cuboctahedra, and faces with fourteen equivalent Zn(1)Zn8Co4 cuboctahedra.

Zn3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Co(1) is bonded to twelve equivalent Zn(1) atoms to form CoZn12 cuboctahedra that share corners with twelve equivalent Co(1)Zn12 cuboctahedra, edges with twenty-four equivalent Zn(1)Zn8Co4 cuboctahedra, faces with six equivalent Co(1)Zn12 cuboctahedra, and faces with twelve equivalent Zn(1)Zn8Co4 cuboctahedra. All Co(1)-Zn(1) bond lengths are 2.61 Å. Zn(1) is bonded to four equivalent Co(1) and eight equivalent Zn(1) atoms to form ZnZn8Co4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Co4 cuboctahedra, edges with eight equivalent Co(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Co4 cuboctahedra, faces with four equivalent Co(1)Zn12 cuboctahedra, and faces with fourteen equivalent Zn(1)Zn8Co4 cuboctahedra. All Zn(1)-Zn(1) bond lengths are 2.61 Å.

[CIF] data_Zn3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.686 _cell_length_b 3.686 _cell_length_c 3.686 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Co _chemical_formula_sum 'Zn3 Co1' _cell_volume 50.074 _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 Zn Zn0 1 0.000 0.500 0.500 1.0 Zn Zn1 1 0.500 0.000 0.500 1.0 Zn Zn2 1 0.500 0.500 0.000 1.0 Co Co3 1 0.000 0.000 0.000 1.0 [/CIF]

Li3Co3(PO4)4

P2_1

monoclinic

Li3Co3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one P(2)O4 tetrahedra, and an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. In the second Li site, Li(2) is bonded to one O(11), one O(16), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one P(4)O4 tetrahedra, and an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(14), one O(15), and one O(3) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one P(3)O4 tetrahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(4), one O(6), one O(8), and one O(9) atom to form CoO5 trigonal bipyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the second Co site, Co(2) is bonded to one O(1), one O(13), one O(15), one O(16), one O(2), and one O(8) atom to form distorted CoO6 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, a cornercorner with one Li(2)O5 trigonal bipyramid, a cornercorner with one Co(1)O5 trigonal bipyramid, an edgeedge with one Li(1)O5 trigonal bipyramid, and an edgeedge with one Li(3)O5 trigonal bipyramid. In the third Co site, Co(3) is bonded to one O(10), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, a cornercorner with one Li(3)O5 trigonal bipyramid, an edgeedge with one Li(2)O5 trigonal bipyramid, and an edgeedge with one Co(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-53°. In the second P site, P(2) is bonded to one O(12), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Co(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-53°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(11), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, a cornercorner with one Co(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-50°. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(16), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(3), one Co(2), and one P(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Co(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), 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 Co(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(2), one Co(3), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Co(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one P(4) atom.

Li3Co3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one P(2)O4 tetrahedra, and an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The Li(1)-O(12) bond length is 2.18 Å. The Li(1)-O(13) bond length is 2.03 Å. The Li(1)-O(14) bond length is 1.92 Å. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(3) bond length is 1.87 Å. In the second Li site, Li(2) is bonded to one O(11), one O(16), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one P(4)O4 tetrahedra, and an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. The Li(2)-O(11) bond length is 1.91 Å. The Li(2)-O(16) bond length is 2.02 Å. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(5) bond length is 2.11 Å. The Li(2)-O(7) bond length is 1.98 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(14), one O(15), and one O(3) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one P(3)O4 tetrahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. The Li(3)-O(1) bond length is 2.13 Å. The Li(3)-O(10) bond length is 2.16 Å. The Li(3)-O(14) bond length is 1.84 Å. The Li(3)-O(15) bond length is 2.01 Å. The Li(3)-O(3) bond length is 1.98 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(4), one O(6), one O(8), and one O(9) atom to form CoO5 trigonal bipyramids that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one P(1)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Co(1)-O(11) bond length is 1.90 Å. The Co(1)-O(4) bond length is 1.87 Å. The Co(1)-O(6) bond length is 1.99 Å. The Co(1)-O(8) bond length is 1.89 Å. The Co(1)-O(9) bond length is 1.94 Å. In the second Co site, Co(2) is bonded to one O(1), one O(13), one O(15), one O(16), one O(2), and one O(8) atom to form distorted CoO6 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, a cornercorner with one Li(2)O5 trigonal bipyramid, a cornercorner with one Co(1)O5 trigonal bipyramid, an edgeedge with one Li(1)O5 trigonal bipyramid, and an edgeedge with one Li(3)O5 trigonal bipyramid. The Co(2)-O(1) bond length is 1.98 Å. The Co(2)-O(13) bond length is 1.95 Å. The Co(2)-O(15) bond length is 1.89 Å. The Co(2)-O(16) bond length is 2.05 Å. The Co(2)-O(2) bond length is 2.00 Å. The Co(2)-O(8) bond length is 2.48 Å. In the third Co site, Co(3) is bonded to one O(10), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, a cornercorner with one Li(3)O5 trigonal bipyramid, an edgeedge with one Li(2)O5 trigonal bipyramid, and an edgeedge with one Co(1)O5 trigonal bipyramid. The Co(3)-O(10) bond length is 2.06 Å. The Co(3)-O(12) bond length is 2.06 Å. The Co(3)-O(5) bond length is 1.88 Å. The Co(3)-O(6) bond length is 2.03 Å. The Co(3)-O(7) bond length is 1.96 Å. The Co(3)-O(9) bond length is 1.95 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-53°. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(8) bond length is 1.59 Å. The P(1)-O(9) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(12), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Co(1)O5 trigonal bipyramids, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-53°. The P(2)-O(12) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.59 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(11), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, a cornercorner with one Co(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-50°. The P(3)-O(1) bond length is 1.56 Å. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(7) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(16), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-55°. The P(4)-O(14) bond length is 1.50 Å. The P(4)-O(15) bond length is 1.58 Å. The P(4)-O(16) bond length is 1.55 Å. The P(4)-O(5) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(3), one Co(2), and one P(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Co(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), 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 Co(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(2), one Co(3), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Co(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one P(4) atom.

[CIF] data_Li3Co3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.878 _cell_length_b 8.848 _cell_length_c 9.315 _cell_angle_alpha 66.683 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Co3(PO4)4 _chemical_formula_sum 'Li6 Co6 P8 O32' _cell_volume 596.328 _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 0.367 0.594 0.739 1.0 Li Li1 1 0.867 0.406 0.261 1.0 Li Li2 1 0.140 0.104 0.741 1.0 Li Li3 1 0.640 0.896 0.259 1.0 Li Li4 1 0.139 0.594 0.244 1.0 Li Li5 1 0.639 0.406 0.756 1.0 Co Co6 1 0.354 0.108 0.241 1.0 Co Co7 1 0.009 0.487 0.738 1.0 Co Co8 1 0.854 0.892 0.759 1.0 Co Co9 1 0.509 0.513 0.262 1.0 Co Co10 1 0.994 0.996 0.249 1.0 Co Co11 1 0.494 0.004 0.751 1.0 P P12 1 0.681 0.634 0.931 1.0 P P13 1 0.181 0.366 0.069 1.0 P P14 1 0.690 0.137 0.417 1.0 P P15 1 0.304 0.870 0.080 1.0 P P16 1 0.320 0.361 0.577 1.0 P P17 1 0.820 0.639 0.423 1.0 P P18 1 0.804 0.130 0.920 1.0 P P19 1 0.190 0.863 0.583 1.0 O O20 1 0.365 0.692 0.116 1.0 O O21 1 0.647 0.316 0.390 1.0 O O22 1 0.063 0.451 0.138 1.0 O O23 1 0.058 0.948 0.650 1.0 O O24 1 0.558 0.052 0.350 1.0 O O25 1 0.865 0.822 0.391 1.0 O O26 1 0.190 0.967 0.400 1.0 O O27 1 0.306 0.966 0.899 1.0 O O28 1 0.365 0.339 0.146 1.0 O O29 1 0.145 0.172 0.119 1.0 O O30 1 0.123 0.858 0.151 1.0 O O31 1 0.926 0.044 0.845 1.0 O O32 1 0.368 0.861 0.656 1.0 O O33 1 0.868 0.139 0.344 1.0 O O34 1 0.147 0.684 0.610 1.0 O O35 1 0.192 0.446 0.890 1.0 O O36 1 0.690 0.033 0.600 1.0 O O37 1 0.865 0.308 0.884 1.0 O O38 1 0.623 0.142 0.849 1.0 O O39 1 0.939 0.553 0.355 1.0 O O40 1 0.806 0.034 0.101 1.0 O O41 1 0.816 0.548 0.607 1.0 O O42 1 0.865 0.661 0.854 1.0 O O43 1 0.645 0.828 0.881 1.0 O O44 1 0.426 0.956 0.155 1.0 O O45 1 0.134 0.351 0.637 1.0 O O46 1 0.634 0.649 0.363 1.0 O O47 1 0.365 0.178 0.609 1.0 O O48 1 0.692 0.554 0.110 1.0 O O49 1 0.439 0.447 0.645 1.0 O O50 1 0.563 0.549 0.862 1.0 O O51 1 0.316 0.452 0.393 1.0 [/CIF]

Li(Fe2O3)4

P1

triclinic

Li(Fe2O3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(5), one O(1), one O(7), one O(8), and one O(9) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(5), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-71°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(7) atom to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(8), and one O(9) atom. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one Li(1), one O(1), one O(11), one O(5), one O(8), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(6), one O(7), and one O(8) atom. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the eighth Fe site, Fe(8) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(5), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(6), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom. In the tenth O site, O(10) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom.

Li(Fe2O3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(5), one O(1), one O(7), one O(8), and one O(9) atom. The Li(1)-Fe(5) bond length is 2.16 Å. The Li(1)-O(1) bond length is 1.87 Å. The Li(1)-O(7) bond length is 1.84 Å. The Li(1)-O(8) bond length is 1.78 Å. The Li(1)-O(9) bond length is 1.88 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(5), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-71°. The Fe(1)-O(1) bond length is 2.18 Å. The Fe(1)-O(11) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 2.11 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(9) bond length is 2.15 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. The Fe(2)-O(10) bond length is 2.09 Å. The Fe(2)-O(12) bond length is 2.03 Å. The Fe(2)-O(2) bond length is 2.28 Å. The Fe(2)-O(3) bond length is 2.15 Å. The Fe(2)-O(4) bond length is 2.04 Å. The Fe(2)-O(6) bond length is 2.01 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(7) atom to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. The Fe(3)-O(1) bond length is 2.04 Å. The Fe(3)-O(10) bond length is 2.10 Å. The Fe(3)-O(12) bond length is 2.08 Å. The Fe(3)-O(2) bond length is 2.11 Å. The Fe(3)-O(3) bond length is 2.17 Å. The Fe(3)-O(7) bond length is 1.97 Å. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(8), and one O(9) atom. The Fe(4)-O(1) bond length is 2.14 Å. The Fe(4)-O(11) bond length is 1.96 Å. The Fe(4)-O(2) bond length is 2.16 Å. The Fe(4)-O(4) bond length is 2.33 Å. The Fe(4)-O(8) bond length is 1.99 Å. The Fe(4)-O(9) bond length is 2.14 Å. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one Li(1), one O(1), one O(11), one O(5), one O(8), and one O(9) atom. The Fe(5)-O(1) bond length is 2.23 Å. The Fe(5)-O(11) bond length is 2.06 Å. The Fe(5)-O(5) bond length is 2.08 Å. The Fe(5)-O(8) bond length is 2.01 Å. The Fe(5)-O(9) bond length is 2.17 Å. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(6), one O(7), and one O(8) atom. The Fe(6)-O(10) bond length is 1.95 Å. The Fe(6)-O(12) bond length is 2.10 Å. The Fe(6)-O(2) bond length is 1.97 Å. The Fe(6)-O(6) bond length is 2.05 Å. The Fe(6)-O(7) bond length is 2.16 Å. The Fe(6)-O(8) bond length is 2.10 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. The Fe(7)-O(10) bond length is 2.02 Å. The Fe(7)-O(12) bond length is 2.13 Å. The Fe(7)-O(3) bond length is 2.01 Å. The Fe(7)-O(5) bond length is 2.05 Å. The Fe(7)-O(6) bond length is 2.17 Å. The Fe(7)-O(7) bond length is 2.08 Å. In the eighth Fe site, Fe(8) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. The Fe(8)-O(11) bond length is 2.09 Å. The Fe(8)-O(4) bond length is 2.01 Å. The Fe(8)-O(5) bond length is 2.13 Å. The Fe(8)-O(6) bond length is 1.98 Å. The Fe(8)-O(8) bond length is 2.44 Å. The Fe(8)-O(9) bond length is 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(5), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(6), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom. In the tenth O site, O(10) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom.

[CIF] data_Li(Fe2O3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.151 _cell_length_b 5.435 _cell_length_c 7.717 _cell_angle_alpha 93.071 _cell_angle_beta 90.031 _cell_angle_gamma 90.340 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(Fe2O3)4 _chemical_formula_sum 'Li1 Fe8 O12' _cell_volume 215.731 _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 0.699 0.758 0.819 1.0 Fe Fe1 1 0.251 0.532 0.112 1.0 Fe Fe2 1 0.261 0.045 0.384 1.0 Fe Fe3 1 0.245 0.489 0.609 1.0 Fe Fe4 1 0.235 0.957 0.883 1.0 Fe Fe5 1 0.746 0.396 0.918 1.0 Fe Fe6 1 0.757 0.008 0.584 1.0 Fe Fe7 1 0.751 0.544 0.392 1.0 Fe Fe8 1 0.759 0.025 0.124 1.0 O O9 1 0.384 0.591 0.850 1.0 O O10 1 0.103 0.134 0.656 1.0 O O11 1 0.107 0.404 0.347 1.0 O O12 1 0.401 0.888 0.156 1.0 O O13 1 0.598 0.384 0.167 1.0 O O14 1 0.901 0.908 0.343 1.0 O O15 1 0.903 0.646 0.635 1.0 O O16 1 0.594 0.070 0.832 1.0 O O17 1 0.942 0.738 0.000 1.0 O O18 1 0.547 0.274 0.500 1.0 O O19 1 0.064 0.224 0.018 1.0 O O20 1 0.452 0.772 0.501 1.0 [/CIF]

BaOI2

Pnma

orthorhombic

BaOI2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) and four equivalent I(1) atoms. O(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one I(2) atom. There are two inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to one O(1) atom. In the second I site, I(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.

BaOI2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) and four equivalent I(1) atoms. Both Ba(1)-O(1) bond lengths are 2.62 Å. There are a spread of Ba(1)-I(1) bond distances ranging from 3.57-3.70 Å. O(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one I(2) atom. The O(1)-I(2) bond length is 1.98 Å. There are two inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to one O(1) atom. In the second I site, I(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.

[CIF] data_BaI2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.644 _cell_length_b 9.810 _cell_length_c 12.273 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaI2O _chemical_formula_sum 'Ba4 I8 O4' _cell_volume 559.180 _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 Ba Ba0 1 0.250 0.229 0.877 1.0 Ba Ba1 1 0.250 0.729 0.623 1.0 Ba Ba2 1 0.750 0.771 0.123 1.0 Ba Ba3 1 0.750 0.271 0.377 1.0 I I4 1 0.750 0.133 0.098 1.0 I I5 1 0.750 0.633 0.402 1.0 I I6 1 0.250 0.867 0.902 1.0 I I7 1 0.250 0.367 0.598 1.0 I I8 1 0.750 0.049 0.657 1.0 I I9 1 0.750 0.549 0.843 1.0 I I10 1 0.250 0.951 0.343 1.0 I I11 1 0.250 0.451 0.157 1.0 O O12 1 0.750 0.347 0.850 1.0 O O13 1 0.750 0.847 0.650 1.0 O O14 1 0.250 0.653 0.150 1.0 O O15 1 0.250 0.153 0.350 1.0 [/CIF]

Li4MnCo2O7

Cm

monoclinic

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(8), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to one O(2), one O(9), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three 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, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to one O(10), one O(3), two equivalent O(4), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)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 four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(11), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the sixth Li site, Li(6) is bonded to one O(13), one O(6), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the seventh Li site, Li(7) is bonded to one O(14), one O(7), two equivalent O(12), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the eighth Li site, Li(8) is bonded to one O(1), one O(14), two equivalent O(13), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(2), two equivalent O(1), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Mn site, Mn(2) is bonded to one O(4), one O(9), two equivalent O(10), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(11), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the third Co site, Co(3) is bonded to one O(11), one O(7), two equivalent O(12), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fourth Co site, Co(4) is bonded to one O(12), one O(6), two equivalent O(14), and two equivalent O(7) atoms to form distorted CoO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(8), two equivalent Li(6), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(8)Li3Mn2Co octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(13)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(9)Li3MnCo2 octahedra, corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(8)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(10)Li3Mn2Co octahedra, corners with three equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(3), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(11)Li3Co3 octahedra, corners with three equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(10)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(4), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(12)Li3Co3 octahedra, corners with three equivalent O(10)Li3Mn2Co octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(11)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(7), two equivalent Li(8), and one Co(4) atom to form OLi5Co octahedra that share corners with three equivalent O(12)Li3Co3 octahedra, corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), one Co(3), and two equivalent Co(4) atoms to form distorted OLi3Co3 octahedra that share corners with three equivalent O(11)Li3Co3 octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(12)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Li(4), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(5)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eleventh O site, O(11) is bonded to one Li(4), two equivalent Li(5), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the twelfth O site, O(12) is bonded to one Li(5), two equivalent Li(7), one Co(4), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(5)Li3Co3 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the thirteenth O site, O(13) is bonded to one Li(6), two equivalent Li(1), two equivalent Li(8), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), two equivalent Li(6), and two equivalent Co(4) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°.

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(8), two equivalent O(13), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(8) bond length is 2.15 Å. Both Li(1)-O(13) bond lengths are 2.02 Å. Both Li(1)-O(2) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded to one O(2), one O(9), two equivalent O(3), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three 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, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. The Li(2)-O(2) bond length is 2.20 Å. The Li(2)-O(9) bond length is 2.08 Å. Both Li(2)-O(3) bond lengths are 2.17 Å. Both Li(2)-O(8) bond lengths are 2.18 Å. In the third Li site, Li(3) is bonded to one O(10), one O(3), two equivalent O(4), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)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 four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(3)-O(10) bond length is 2.21 Å. The Li(3)-O(3) bond length is 2.21 Å. Both Li(3)-O(4) bond lengths are 2.11 Å. Both Li(3)-O(9) bond lengths are 2.12 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), two equivalent O(10), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Li(4)-O(11) bond length is 2.31 Å. The Li(4)-O(4) bond length is 2.02 Å. Both Li(4)-O(10) bond lengths are 2.13 Å. Both Li(4)-O(5) bond lengths are 2.23 Å. In the fifth Li site, Li(5) is bonded to one O(12), one O(5), two equivalent O(11), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. The Li(5)-O(12) bond length is 2.14 Å. The Li(5)-O(5) bond length is 2.14 Å. Both Li(5)-O(11) bond lengths are 2.13 Å. Both Li(5)-O(7) bond lengths are 2.12 Å. In the sixth Li site, Li(6) is bonded to one O(13), one O(6), two equivalent O(1), and two equivalent O(14) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(6)-O(13) bond length is 2.26 Å. The Li(6)-O(6) bond length is 2.30 Å. Both Li(6)-O(1) bond lengths are 2.22 Å. Both Li(6)-O(14) bond lengths are 2.10 Å. In the seventh Li site, Li(7) is bonded to one O(14), one O(7), two equivalent O(12), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(8)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Li(7)-O(14) bond length is 1.99 Å. The Li(7)-O(7) bond length is 2.40 Å. Both Li(7)-O(12) bond lengths are 2.28 Å. Both Li(7)-O(6) bond lengths are 1.97 Å. In the eighth Li site, Li(8) is bonded to one O(1), one O(14), two equivalent O(13), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. The Li(8)-O(1) bond length is 2.13 Å. The Li(8)-O(14) bond length is 2.14 Å. Both Li(8)-O(13) bond lengths are 2.05 Å. Both Li(8)-O(6) bond lengths are 2.15 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(2), two equivalent O(1), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Mn(1)-O(13) bond length is 1.83 Å. The Mn(1)-O(2) bond length is 2.10 Å. Both Mn(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(8) bond lengths are 1.99 Å. In the second Mn site, Mn(2) is bonded to one O(4), one O(9), two equivalent O(10), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Mn(2)-O(4) bond length is 2.21 Å. The Mn(2)-O(9) bond length is 2.21 Å. Both Mn(2)-O(10) bond lengths are 1.99 Å. Both Mn(2)-O(3) bond lengths are 1.98 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Co(1)-O(3) bond length is 2.11 Å. The Co(1)-O(8) bond length is 2.05 Å. Both Co(1)-O(2) bond lengths are 2.01 Å. Both Co(1)-O(9) bond lengths are 2.01 Å. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(11), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Co(2)-O(10) bond length is 2.10 Å. The Co(2)-O(5) bond length is 2.07 Å. Both Co(2)-O(11) bond lengths are 2.04 Å. Both Co(2)-O(4) bond lengths are 2.01 Å. In the third Co site, Co(3) is bonded to one O(11), one O(7), two equivalent O(12), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. The Co(3)-O(11) bond length is 1.96 Å. The Co(3)-O(7) bond length is 1.87 Å. Both Co(3)-O(12) bond lengths are 1.91 Å. Both Co(3)-O(5) bond lengths are 1.94 Å. In the fourth Co site, Co(4) is bonded to one O(12), one O(6), two equivalent O(14), and two equivalent O(7) atoms to form distorted CoO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. The Co(4)-O(12) bond length is 2.26 Å. The Co(4)-O(6) bond length is 1.78 Å. Both Co(4)-O(14) bond lengths are 1.96 Å. Both Co(4)-O(7) bond lengths are 2.08 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(8), two equivalent Li(6), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with three equivalent O(8)Li3Mn2Co octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(13)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(9)Li3MnCo2 octahedra, corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(8)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(10)Li3Mn2Co octahedra, corners with three equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(3), one Mn(2), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(11)Li3Co3 octahedra, corners with three equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(10)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(4), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(12)Li3Co3 octahedra, corners with three equivalent O(10)Li3Mn2Co octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(11)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the sixth O site, O(6) is bonded to one Li(6), two equivalent Li(7), two equivalent Li(8), and one Co(4) atom to form OLi5Co octahedra that share corners with three equivalent O(12)Li3Co3 octahedra, corners with three equivalent O(13)Li5Mn octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(13)Li5Mn octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the seventh O site, O(7) is bonded to one Li(7), two equivalent Li(5), one Co(3), and two equivalent Co(4) atoms to form distorted OLi3Co3 octahedra that share corners with three equivalent O(11)Li3Co3 octahedra, corners with three equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(6)Li5Co octahedra, and edges with four equivalent O(12)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(3)Li3Mn2Co octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(2)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the ninth O site, O(9) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Li(4), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(5)Li3Co3 octahedra, corners with three equivalent O(3)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the eleventh O site, O(11) is bonded to one Li(4), two equivalent Li(5), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, and edges with four equivalent O(5)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the twelfth O site, O(12) is bonded to one Li(5), two equivalent Li(7), one Co(4), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(5)Li3Co3 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the thirteenth O site, O(13) is bonded to one Li(6), two equivalent Li(1), two equivalent Li(8), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(2)Li3MnCo2 octahedra, corners with three equivalent O(6)Li5Co octahedra, an edgeedge with one O(2)Li3MnCo2 octahedra, an edgeedge with one O(6)Li5Co octahedra, edges with two equivalent O(8)Li3Mn2Co octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourteenth O site, O(14) is bonded to one Li(7), one Li(8), two equivalent Li(6), and two equivalent Co(4) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(7)Li3Co3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(13)Li5Mn octahedra, and edges with four equivalent O(6)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-17°.

[CIF] data_Li4MnCo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.989 _cell_length_b 16.989 _cell_length_c 5.177 _cell_angle_alpha 86.599 _cell_angle_beta 86.599 _cell_angle_gamma 9.753 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnCo2O7 _chemical_formula_sum 'Li8 Mn2 Co4 O14' _cell_volume 252.673 _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 0.497 0.497 0.504 1.0 Li Li1 1 0.070 0.070 0.635 1.0 Li Li2 1 0.643 0.643 0.784 1.0 Li Li3 1 0.214 0.214 0.931 1.0 Li Li4 1 0.787 0.787 0.073 1.0 Li Li5 1 0.928 0.928 0.367 1.0 Li Li6 1 0.360 0.360 0.218 1.0 Li Li7 1 0.429 0.429 0.851 1.0 Mn Mn8 1 0.997 0.997 0.989 1.0 Mn Mn9 1 0.143 0.143 0.286 1.0 Co Co10 1 0.570 0.570 0.128 1.0 Co Co11 1 0.716 0.716 0.440 1.0 Co Co12 1 0.287 0.287 0.576 1.0 Co Co13 1 0.862 0.862 0.734 1.0 O O14 1 0.468 0.468 0.160 1.0 O O15 1 0.036 0.036 0.289 1.0 O O16 1 0.609 0.609 0.434 1.0 O O17 1 0.182 0.182 0.612 1.0 O O18 1 0.755 0.755 0.730 1.0 O O19 1 0.888 0.888 0.021 1.0 O O20 1 0.320 0.320 0.851 1.0 O O21 1 0.531 0.531 0.840 1.0 O O22 1 0.104 0.104 0.957 1.0 O O23 1 0.677 0.677 0.134 1.0 O O24 1 0.252 0.252 0.284 1.0 O O25 1 0.817 0.817 0.426 1.0 O O26 1 0.967 0.967 0.705 1.0 O O27 1 0.390 0.390 0.542 1.0 [/CIF]

CsMg14La

P-6m2

hexagonal

CsMg14La crystallizes in the hexagonal P-6m2 space group. Cs(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CsMg12 cuboctahedra that share corners with six equivalent Cs(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)La2Mg10 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Cs(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)La2Mg10 cuboctahedra, edges with two equivalent La(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)La2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(2), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to one Cs(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one La(1) atom. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)La2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Cs(1)Mg12 cuboctahedra, faces with three equivalent Mg(1)La2Mg10 cuboctahedra, and faces with three equivalent La(1)Mg12 cuboctahedra. La(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form LaMg12 cuboctahedra that share corners with six equivalent La(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)La2Mg10 cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)La2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.

CsMg14La crystallizes in the hexagonal P-6m2 space group. Cs(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form CsMg12 cuboctahedra that share corners with six equivalent Cs(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)La2Mg10 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. All Cs(1)-Mg(2) bond lengths are 3.44 Å. All Cs(1)-Mg(3) bond lengths are 3.45 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Cs(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)La2Mg10 cuboctahedra, edges with two equivalent La(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)La2Mg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.33 Å. There are two shorter (3.35 Å) and two longer (3.52 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.18 Å. Both Mg(1)-La(1) bond lengths are 3.44 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1), two equivalent Mg(4), four equivalent Mg(2), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.32 Å. There are two shorter (3.38 Å) and two longer (3.49 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.31 Å. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to one Cs(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one La(1) atom. Both Mg(3)-Mg(3) bond lengths are 3.20 Å. Both Mg(3)-Mg(4) bond lengths are 3.44 Å. The Mg(3)-La(1) bond length is 3.32 Å. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)La2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Cs(1)Mg12 cuboctahedra, faces with three equivalent Mg(1)La2Mg10 cuboctahedra, and faces with three equivalent La(1)Mg12 cuboctahedra. La(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form LaMg12 cuboctahedra that share corners with six equivalent La(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)La2Mg10 cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)La2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.

[CIF] data_CsLaMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.873 _cell_length_b 6.873 _cell_length_c 10.532 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLaMg14 _chemical_formula_sum 'Cs1 La1 Mg14' _cell_volume 430.902 _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 0.167 0.333 0.625 1.0 La La1 1 0.167 0.333 0.125 1.0 Mg Mg2 1 0.175 0.838 0.125 1.0 Mg Mg3 1 0.172 0.836 0.625 1.0 Mg Mg4 1 0.662 0.325 0.125 1.0 Mg Mg5 1 0.664 0.328 0.625 1.0 Mg Mg6 1 0.662 0.838 0.125 1.0 Mg Mg7 1 0.664 0.836 0.625 1.0 Mg Mg8 1 0.345 0.155 0.367 1.0 Mg Mg9 1 0.345 0.155 0.883 1.0 Mg Mg10 1 0.345 0.690 0.367 1.0 Mg Mg11 1 0.345 0.690 0.883 1.0 Mg Mg12 1 0.810 0.155 0.367 1.0 Mg Mg13 1 0.810 0.155 0.883 1.0 Mg Mg14 1 0.833 0.667 0.375 1.0 Mg Mg15 1 0.833 0.667 0.875 1.0 [/CIF]

ZrAu2In

P4/mmm

tetragonal

ZrAu2In is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. Zr(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 Zr(1) and four equivalent In(1) atoms. In(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms.

ZrAu2In is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Zr(1)-Au(1) bond lengths are 2.96 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent In(1) atoms. All Au(1)-In(1) bond lengths are 3.07 Å. In(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms.

[CIF] data_ZrInAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.414 _cell_length_b 3.414 _cell_length_c 7.228 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInAu2 _chemical_formula_sum 'Zr1 In1 Au2' _cell_volume 84.241 _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 Zr Zr0 1 0.500 0.500 0.500 1.0 In In1 1 0.500 0.500 0.000 1.0 Au Au2 1 0.000 0.000 0.737 1.0 Au Au3 1 0.000 0.000 0.263 1.0 [/CIF]

BaFeCoPbO5

Pnma

orthorhombic

BaFeCoPbO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to one O(5), two equivalent O(3), two equivalent O(4), three equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Co(1)O6 octahedra, and faces with two equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(3), one O(4), and three equivalent O(5) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-14°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-9°. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted T-shaped geometry to one Ba(1), three equivalent Fe(1), and one Pb(1) atom. In the second O site, O(1) is bonded to three equivalent Ba(1), two equivalent Co(1), and one Pb(1) atom to form distorted OBa3Co2Pb octahedra that share corners with four equivalent O(1)Ba3Co2Pb octahedra, corners with four equivalent O(2)Ba4Co2 octahedra, edges with two equivalent O(1)Ba3Co2Pb octahedra, and faces with four equivalent O(2)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-58°. In the third O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(1)Ba3Co2Pb octahedra, corners with four equivalent O(2)Ba4Co2 octahedra, edges with two equivalent O(2)Ba4Co2 octahedra, faces with two equivalent O(2)Ba4Co2 octahedra, and faces with four equivalent O(1)Ba3Co2Pb octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Fe(1), one Co(1), and two equivalent Pb(1) atoms. In the fifth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), one Fe(1), one Co(1), and two equivalent Pb(1) atoms.

BaFeCoPbO5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to one O(5), two equivalent O(3), two equivalent O(4), three equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Co(1)O6 octahedra, and faces with two equivalent Fe(1)O5 trigonal bipyramids. The Ba(1)-O(5) bond length is 3.16 Å. Both Ba(1)-O(3) bond lengths are 3.05 Å. Both Ba(1)-O(4) bond lengths are 3.00 Å. There are a spread of Ba(1)-O(1) bond distances ranging from 2.85-2.91 Å. All Ba(1)-O(2) bond lengths are 2.81 Å. Fe(1) is bonded to one O(3), one O(4), and three equivalent O(5) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-14°. The Fe(1)-O(3) bond length is 1.90 Å. The Fe(1)-O(4) bond length is 1.95 Å. There is one shorter (2.01 Å) and two longer (2.04 Å) Fe(1)-O(5) bond lengths. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Co(1)-O(3) bond length is 2.20 Å. The Co(1)-O(4) bond length is 2.04 Å. Both Co(1)-O(1) bond lengths are 2.02 Å. There is one shorter (1.92 Å) and one longer (2.07 Å) Co(1)-O(2) bond length. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms. The Pb(1)-O(1) bond length is 2.25 Å. The Pb(1)-O(5) bond length is 2.79 Å. Both Pb(1)-O(3) bond lengths are 2.57 Å. Both Pb(1)-O(4) bond lengths are 2.58 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted T-shaped geometry to one Ba(1), three equivalent Fe(1), and one Pb(1) atom. In the second O site, O(1) is bonded to three equivalent Ba(1), two equivalent Co(1), and one Pb(1) atom to form distorted OBa3Co2Pb octahedra that share corners with four equivalent O(1)Ba3Co2Pb octahedra, corners with four equivalent O(2)Ba4Co2 octahedra, edges with two equivalent O(1)Ba3Co2Pb octahedra, and faces with four equivalent O(2)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-58°. In the third O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(1)Ba3Co2Pb octahedra, corners with four equivalent O(2)Ba4Co2 octahedra, edges with two equivalent O(2)Ba4Co2 octahedra, faces with two equivalent O(2)Ba4Co2 octahedra, and faces with four equivalent O(1)Ba3Co2Pb octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the fourth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Fe(1), one Co(1), and two equivalent Pb(1) atoms. In the fifth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), one Fe(1), one Co(1), and two equivalent Pb(1) atoms.

[CIF] data_BaFeCoPbO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.031 _cell_length_b 5.797 _cell_length_c 21.285 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeCoPbO5 _chemical_formula_sum 'Ba4 Fe4 Co4 Pb4 O20' _cell_volume 497.303 _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 Ba Ba0 1 0.250 0.510 0.312 1.0 Ba Ba1 1 0.250 0.010 0.188 1.0 Ba Ba2 1 0.750 0.490 0.688 1.0 Ba Ba3 1 0.750 0.990 0.812 1.0 Fe Fe4 1 0.250 0.499 0.555 1.0 Fe Fe5 1 0.250 0.999 0.945 1.0 Fe Fe6 1 0.750 0.501 0.445 1.0 Fe Fe7 1 0.750 0.001 0.055 1.0 Co Co8 1 0.250 0.990 0.686 1.0 Co Co9 1 0.250 0.490 0.814 1.0 Co Co10 1 0.750 0.010 0.314 1.0 Co Co11 1 0.750 0.510 0.186 1.0 Pb Pb12 1 0.250 0.011 0.428 1.0 Pb Pb13 1 0.250 0.511 0.072 1.0 Pb Pb14 1 0.750 0.989 0.572 1.0 Pb Pb15 1 0.750 0.489 0.928 1.0 O O16 1 0.750 0.989 0.678 1.0 O O17 1 0.750 0.489 0.822 1.0 O O18 1 0.250 0.011 0.322 1.0 O O19 1 0.250 0.511 0.178 1.0 O O20 1 0.250 0.731 0.753 1.0 O O21 1 0.250 0.231 0.747 1.0 O O22 1 0.750 0.269 0.247 1.0 O O23 1 0.750 0.769 0.253 1.0 O O24 1 0.250 0.234 0.607 1.0 O O25 1 0.250 0.734 0.893 1.0 O O26 1 0.750 0.766 0.393 1.0 O O27 1 0.750 0.266 0.107 1.0 O O28 1 0.250 0.757 0.613 1.0 O O29 1 0.250 0.257 0.887 1.0 O O30 1 0.750 0.243 0.387 1.0 O O31 1 0.750 0.743 0.113 1.0 O O32 1 0.750 0.522 0.540 1.0 O O33 1 0.750 0.022 0.960 1.0 O O34 1 0.250 0.478 0.460 1.0 O O35 1 0.250 0.978 0.040 1.0 [/CIF]

RbB3GeO7

Pna2_1

orthorhombic

RbB3GeO7 crystallizes in the orthorhombic Pna2_1 space group. Rb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form BO4 tetrahedra that share corners with two equivalent Ge(1)O4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. Ge(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form GeO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Rb(1), one B(2), and one Ge(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one B(3), and one Ge(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one B(1), and one Ge(1) atom. In the fourth O site, O(7) is bonded in a bent 120 degrees geometry to one B(1) and one Ge(1) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one B(1), and one B(3) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Rb(1), one B(2), and one B(3) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Rb(1), one B(1), and one B(2) atom.

RbB3GeO7 crystallizes in the orthorhombic Pna2_1 space group. Rb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Rb(1)-O(1) bond length is 2.86 Å. The Rb(1)-O(2) bond length is 3.03 Å. The Rb(1)-O(3) bond length is 2.97 Å. The Rb(1)-O(4) bond length is 3.05 Å. There is one shorter (3.11 Å) and one longer (3.34 Å) Rb(1)-O(5) bond length. There is one shorter (2.94 Å) and one longer (3.13 Å) Rb(1)-O(6) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form BO4 tetrahedra that share corners with two equivalent Ge(1)O4 tetrahedra. The B(1)-O(1) bond length is 1.47 Å. The B(1)-O(3) bond length is 1.50 Å. The B(1)-O(6) bond length is 1.47 Å. The B(1)-O(7) bond length is 1.46 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(2)-O(2) bond length is 1.40 Å. The B(2)-O(3) bond length is 1.35 Å. The B(2)-O(4) bond length is 1.37 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The B(3)-O(1) bond length is 1.35 Å. The B(3)-O(2) bond length is 1.38 Å. The B(3)-O(5) bond length is 1.38 Å. Ge(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form GeO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. The Ge(1)-O(4) bond length is 1.76 Å. The Ge(1)-O(5) bond length is 1.77 Å. The Ge(1)-O(6) bond length is 1.74 Å. The Ge(1)-O(7) bond length is 1.73 Å. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Rb(1), one B(2), and one Ge(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one B(3), and one Ge(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one B(1), and one Ge(1) atom. In the fourth O site, O(7) is bonded in a bent 120 degrees geometry to one B(1) and one Ge(1) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one B(1), and one B(3) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Rb(1), one B(2), and one B(3) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Rb(1), one B(1), and one B(2) atom.

[CIF] data_RbGeB3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.984 _cell_length_b 9.387 _cell_length_c 9.465 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGeB3O7 _chemical_formula_sum 'Rb4 Ge4 B12 O28' _cell_volume 620.528 _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 0.754 0.518 0.174 1.0 Rb Rb1 1 0.254 0.482 0.826 1.0 Rb Rb2 1 0.254 0.982 0.674 1.0 Rb Rb3 1 0.754 0.018 0.326 1.0 Ge Ge4 1 0.271 0.757 0.100 1.0 Ge Ge5 1 0.771 0.243 0.900 1.0 Ge Ge6 1 0.771 0.743 0.600 1.0 Ge Ge7 1 0.271 0.257 0.400 1.0 B B8 1 0.306 0.525 0.275 1.0 B B9 1 0.806 0.475 0.725 1.0 B B10 1 0.806 0.975 0.775 1.0 B B11 1 0.306 0.025 0.225 1.0 B B12 1 0.896 0.823 0.982 1.0 B B13 1 0.396 0.177 0.018 1.0 B B14 1 0.396 0.677 0.482 1.0 B B15 1 0.896 0.323 0.518 1.0 B B16 1 0.565 0.849 0.924 1.0 B B17 1 0.065 0.151 0.076 1.0 B B18 1 0.065 0.651 0.424 1.0 B B19 1 0.565 0.349 0.576 1.0 O O20 1 0.609 0.938 0.818 1.0 O O21 1 0.109 0.062 0.182 1.0 O O22 1 0.109 0.562 0.318 1.0 O O23 1 0.609 0.438 0.682 1.0 O O24 1 0.704 0.795 0.014 1.0 O O25 1 0.204 0.205 0.986 1.0 O O26 1 0.204 0.705 0.514 1.0 O O27 1 0.704 0.295 0.486 1.0 O O28 1 0.446 0.584 0.380 1.0 O O29 1 0.946 0.416 0.620 1.0 O O30 1 0.946 0.916 0.880 1.0 O O31 1 0.446 0.084 0.120 1.0 O O32 1 0.023 0.749 0.066 1.0 O O33 1 0.523 0.251 0.934 1.0 O O34 1 0.523 0.751 0.566 1.0 O O35 1 0.023 0.249 0.434 1.0 O O36 1 0.377 0.807 0.937 1.0 O O37 1 0.877 0.193 0.063 1.0 O O38 1 0.877 0.693 0.437 1.0 O O39 1 0.377 0.307 0.563 1.0 O O40 1 0.346 0.584 0.134 1.0 O O41 1 0.846 0.416 0.866 1.0 O O42 1 0.846 0.916 0.634 1.0 O O43 1 0.346 0.084 0.366 1.0 O O44 1 0.330 0.871 0.237 1.0 O O45 1 0.830 0.129 0.763 1.0 O O46 1 0.830 0.629 0.737 1.0 O O47 1 0.330 0.371 0.263 1.0 [/CIF]

Li3Sb2(PO4)3

C2/c

monoclinic

Li3Sb2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(5) and two equivalent O(6) atoms. Sb(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 SbO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-64°. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Sb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Sb(1), and one P(2) atom.

Li3Sb2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(6) bond length is 2.15 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Li(2)-O(5) bond lengths are 1.94 Å. Both Li(2)-O(6) bond lengths are 2.23 Å. Sb(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 SbO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Sb(1)-O(1) bond length is 2.18 Å. The Sb(1)-O(2) bond length is 2.33 Å. The Sb(1)-O(3) bond length is 2.50 Å. The Sb(1)-O(4) bond length is 2.17 Å. The Sb(1)-O(5) bond length is 2.44 Å. The Sb(1)-O(6) bond length is 2.26 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-64°. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.55 Å. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. Both P(2)-O(3) bond lengths are 1.54 Å. Both P(2)-O(6) bond lengths are 1.60 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sb(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Sb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Sb(1), and one P(2) atom.

[CIF] data_Li3Sb2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.838 _cell_length_b 8.838 _cell_length_c 9.080 _cell_angle_alpha 63.497 _cell_angle_beta 63.497 _cell_angle_gamma 63.303 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Sb2(PO4)3 _chemical_formula_sum 'Li6 Sb4 P6 O24' _cell_volume 539.526 _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 0.180 0.462 0.286 1.0 Li Li1 1 0.883 0.117 0.750 1.0 Li Li2 1 0.538 0.820 0.214 1.0 Li Li3 1 0.462 0.180 0.786 1.0 Li Li4 1 0.117 0.883 0.250 1.0 Li Li5 1 0.820 0.538 0.714 1.0 Sb Sb6 1 0.658 0.146 0.144 1.0 Sb Sb7 1 0.854 0.342 0.356 1.0 Sb Sb8 1 0.146 0.658 0.644 1.0 Sb Sb9 1 0.342 0.854 0.856 1.0 P P10 1 0.952 0.754 0.073 1.0 P P11 1 0.583 0.417 0.750 1.0 P P12 1 0.754 0.952 0.573 1.0 P P13 1 0.246 0.048 0.427 1.0 P P14 1 0.417 0.583 0.250 1.0 P P15 1 0.048 0.246 0.927 1.0 O O16 1 0.755 0.882 0.117 1.0 O O17 1 0.245 0.988 0.614 1.0 O O18 1 0.561 0.564 0.811 1.0 O O19 1 0.962 0.563 0.207 1.0 O O20 1 0.075 0.816 0.098 1.0 O O21 1 0.772 0.401 0.604 1.0 O O22 1 0.599 0.228 0.896 1.0 O O23 1 0.184 0.925 0.402 1.0 O O24 1 0.882 0.755 0.617 1.0 O O25 1 0.437 0.038 0.293 1.0 O O26 1 0.436 0.439 0.689 1.0 O O27 1 0.012 0.755 0.886 1.0 O O28 1 0.988 0.245 0.114 1.0 O O29 1 0.564 0.561 0.311 1.0 O O30 1 0.563 0.962 0.707 1.0 O O31 1 0.118 0.245 0.383 1.0 O O32 1 0.816 0.075 0.598 1.0 O O33 1 0.401 0.772 0.104 1.0 O O34 1 0.228 0.599 0.396 1.0 O O35 1 0.925 0.184 0.902 1.0 O O36 1 0.038 0.437 0.793 1.0 O O37 1 0.439 0.436 0.189 1.0 O O38 1 0.755 0.012 0.386 1.0 O O39 1 0.245 0.118 0.883 1.0 [/CIF]

Mg(Sb2O5)2

P1

triclinic

Mg(Sb2O5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(9) atom. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(10), one O(4), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the second Sb site, Sb(2) is bonded to one O(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the third Sb site, Sb(3) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. In the fourth Sb site, Sb(4) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-69°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(3), and one Sb(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sb(2) and one Sb(3) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Sb(1), and one Sb(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Sb(2), one Sb(3), and one Sb(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Sb(1), one Sb(3), and one Sb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Sb(1), one Sb(2), and one Sb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(2), and one Sb(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(2), and one Sb(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(1), and one Sb(4) atom.

Mg(Sb2O5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(9) atom. The Mg(1)-O(1) bond length is 2.14 Å. The Mg(1)-O(10) bond length is 2.03 Å. The Mg(1)-O(2) bond length is 1.98 Å. The Mg(1)-O(4) bond length is 2.09 Å. The Mg(1)-O(6) bond length is 2.32 Å. The Mg(1)-O(9) bond length is 2.02 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(10), one O(4), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-50°. The Sb(1)-O(1) bond length is 2.07 Å. The Sb(1)-O(10) bond length is 1.98 Å. The Sb(1)-O(4) bond length is 2.05 Å. The Sb(1)-O(6) bond length is 2.14 Å. The Sb(1)-O(7) bond length is 2.11 Å. The Sb(1)-O(8) bond length is 2.03 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. The Sb(2)-O(1) bond length is 2.07 Å. The Sb(2)-O(3) bond length is 1.95 Å. The Sb(2)-O(5) bond length is 2.02 Å. The Sb(2)-O(7) bond length is 2.22 Å. The Sb(2)-O(8) bond length is 2.07 Å. The Sb(2)-O(9) bond length is 1.99 Å. In the third Sb site, Sb(3) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. The Sb(3)-O(2) bond length is 2.10 Å. The Sb(3)-O(3) bond length is 2.00 Å. The Sb(3)-O(5) bond length is 2.55 Å. The Sb(3)-O(6) bond length is 2.48 Å. The Sb(3)-O(8) bond length is 2.60 Å. The Sb(3)-O(9) bond length is 2.10 Å. In the fourth Sb site, Sb(4) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 34-69°. The Sb(4)-O(10) bond length is 2.06 Å. The Sb(4)-O(2) bond length is 1.97 Å. The Sb(4)-O(4) bond length is 1.99 Å. The Sb(4)-O(5) bond length is 1.99 Å. The Sb(4)-O(6) bond length is 2.06 Å. The Sb(4)-O(7) bond length is 2.15 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(3), and one Sb(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Sb(2) and one Sb(3) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Sb(1), and one Sb(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Sb(2), one Sb(3), and one Sb(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Sb(1), one Sb(3), and one Sb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Sb(1), one Sb(2), and one Sb(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(2), and one Sb(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(2), and one Sb(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mg(1), one Sb(1), and one Sb(4) atom.

[CIF] data_Mg(Sb2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.203 _cell_length_b 5.719 _cell_length_c 7.050 _cell_angle_alpha 101.097 _cell_angle_beta 109.309 _cell_angle_gamma 90.159 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(Sb2O5)2 _chemical_formula_sum 'Mg1 Sb4 O10' _cell_volume 193.769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.706 0.858 0.938 1.0 Sb Sb1 1 0.619 0.236 0.705 1.0 Sb Sb2 1 0.915 0.294 0.290 1.0 Sb Sb3 1 0.356 0.768 0.267 1.0 Sb Sb4 1 0.093 0.718 0.695 1.0 O O5 1 0.624 0.227 0.999 1.0 O O6 1 0.368 0.736 0.968 1.0 O O7 1 0.168 0.441 0.190 1.0 O O8 1 0.924 0.011 0.786 1.0 O O9 1 0.832 0.624 0.410 1.0 O O10 1 0.384 0.902 0.630 1.0 O O11 1 0.240 0.382 0.596 1.0 O O12 1 0.654 0.170 0.422 1.0 O O13 1 0.002 0.958 0.214 1.0 O O14 1 0.823 0.554 0.796 1.0 [/CIF]

RbFeS2

Immm

orthorhombic

RbFeS2 crystallizes in the orthorhombic Immm space group. Rb(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Rb(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing SRb4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 8-73°. In the second S site, S(2) is bonded in a 2-coordinate geometry to four equivalent Rb(1) and two equivalent Fe(1) atoms.

RbFeS2 crystallizes in the orthorhombic Immm space group. Rb(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two shorter (3.34 Å) and two longer (3.41 Å) Rb(1)-S(1) bond lengths. All Rb(1)-S(2) bond lengths are 3.73 Å. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. Both Fe(1)-S(1) bond lengths are 2.21 Å. Both Fe(1)-S(2) bond lengths are 2.20 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Rb(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing SRb4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 8-73°. In the second S site, S(2) is bonded in a 2-coordinate geometry to four equivalent Rb(1) and two equivalent Fe(1) atoms.

[CIF] data_RbFeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.211 _cell_length_b 7.211 _cell_length_c 7.211 _cell_angle_alpha 136.454 _cell_angle_beta 123.625 _cell_angle_gamma 73.824 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbFeS2 _chemical_formula_sum 'Rb2 Fe2 S4' _cell_volume 210.090 _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 0.326 0.326 0.000 1.0 Rb Rb1 1 0.674 0.674 0.000 1.0 Fe Fe2 1 0.000 0.250 0.250 1.0 Fe Fe3 1 0.000 0.750 0.750 1.0 S S4 1 0.153 0.653 0.500 1.0 S S5 1 0.847 0.347 0.500 1.0 S S6 1 0.744 0.000 0.744 1.0 S S7 1 0.256 0.000 0.256 1.0 [/CIF]

Sr3Zr2O7

I4/mmm

tetragonal

Sr3Zr2O7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with five equivalent Zr(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Zr(1) atoms to form distorted OSr4Zr2 octahedra that share corners with six equivalent O(2)Sr5Zr octahedra, corners with eight equivalent O(1)Sr4Zr2 octahedra, edges with three equivalent O(1)Sr4Zr2 octahedra, faces with two equivalent O(2)Sr5Zr octahedra, and faces with four equivalent O(1)Sr4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Zr(1) atom to form distorted OSr5Zr octahedra that share corners with four equivalent O(2)Sr5Zr octahedra, corners with twelve equivalent O(1)Sr4Zr2 octahedra, edges with eight equivalent O(2)Sr5Zr octahedra, and faces with four equivalent O(1)Sr4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms.

Sr3Zr2O7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Sr(1)-O(3) bond lengths are 2.96 Å. All Sr(1)-O(1) bond lengths are 2.95 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Sr(2)-O(1) bond lengths are 2.80 Å. There is one shorter (2.41 Å) and four longer (2.98 Å) Sr(2)-O(2) bond lengths. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with five equivalent Zr(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Zr(1)-O(2) bond length is 2.10 Å. The Zr(1)-O(3) bond length is 2.12 Å. All Zr(1)-O(1) bond lengths are 2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Zr(1) atoms to form distorted OSr4Zr2 octahedra that share corners with six equivalent O(2)Sr5Zr octahedra, corners with eight equivalent O(1)Sr4Zr2 octahedra, edges with three equivalent O(1)Sr4Zr2 octahedra, faces with two equivalent O(2)Sr5Zr octahedra, and faces with four equivalent O(1)Sr4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Zr(1) atom to form distorted OSr5Zr octahedra that share corners with four equivalent O(2)Sr5Zr octahedra, corners with twelve equivalent O(1)Sr4Zr2 octahedra, edges with eight equivalent O(2)Sr5Zr octahedra, and faces with four equivalent O(1)Sr4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms.

[CIF] data_Sr3Zr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.981 _cell_length_b 10.981 _cell_length_c 10.981 _cell_angle_alpha 157.995 _cell_angle_beta 157.995 _cell_angle_gamma 31.317 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Zr2O7 _chemical_formula_sum 'Sr3 Zr2 O7' _cell_volume 185.739 _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 0.500 0.500 0.000 1.0 Sr Sr1 1 0.686 0.686 0.000 1.0 Sr Sr2 1 0.314 0.314 0.000 1.0 Zr Zr3 1 0.900 0.900 0.000 1.0 Zr Zr4 1 0.100 0.100 0.000 1.0 O O5 1 0.402 0.902 0.500 1.0 O O6 1 0.598 0.098 0.500 1.0 O O7 1 0.902 0.402 0.500 1.0 O O8 1 0.098 0.598 0.500 1.0 O O9 1 0.800 0.800 0.000 1.0 O O10 1 0.200 0.200 0.000 1.0 O O11 1 0.000 0.000 0.000 1.0 [/CIF]

CaFe3O7

Pnma

orthorhombic

CaFe3O7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Ca(1)O7 pentagonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, an edgeedge with one Ca(1)O7 pentagonal bipyramid, an edgeedge with one Fe(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Ca(1)O7 pentagonal bipyramid, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Fe(2) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one Fe(1) atom. In the third O site, O(1) is bonded to one Ca(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCaFe3 tetrahedra. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), and two equivalent Fe(1) atoms.

CaFe3O7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with six equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Fe(2)O5 trigonal bipyramids. The Ca(1)-O(3) bond length is 2.32 Å. Both Ca(1)-O(1) bond lengths are 2.49 Å. Both Ca(1)-O(2) bond lengths are 2.50 Å. Both Ca(1)-O(4) bond lengths are 2.30 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Ca(1)O7 pentagonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, an edgeedge with one Ca(1)O7 pentagonal bipyramid, an edgeedge with one Fe(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Fe(1)-O(4) bond length is 1.78 Å. There is one shorter (1.97 Å) and one longer (2.02 Å) Fe(1)-O(1) bond length. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe(1)-O(2) bond length. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Ca(1)O7 pentagonal bipyramid, corners with four equivalent Fe(1)O5 trigonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Fe(2)-O(3) bond length is 1.79 Å. Both Fe(2)-O(1) bond lengths are 2.00 Å. Both Fe(2)-O(2) bond lengths are 2.00 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Fe(2) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one Fe(1) atom. In the third O site, O(1) is bonded to one Ca(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCaFe3 tetrahedra. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(2), and two equivalent Fe(1) atoms.

[CIF] data_CaFe3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.332 _cell_length_b 10.485 _cell_length_c 11.217 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFe3O7 _chemical_formula_sum 'Ca4 Fe12 O28' _cell_volume 627.029 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.686 0.750 0.082 1.0 Ca Ca1 1 0.186 0.250 0.418 1.0 Ca Ca2 1 0.314 0.250 0.918 1.0 Ca Ca3 1 0.814 0.750 0.582 1.0 Fe Fe4 1 0.305 0.024 0.690 1.0 Fe Fe5 1 0.805 0.976 0.810 1.0 Fe Fe6 1 0.695 0.524 0.310 1.0 Fe Fe7 1 0.195 0.476 0.190 1.0 Fe Fe8 1 0.313 0.750 0.784 1.0 Fe Fe9 1 0.813 0.250 0.716 1.0 Fe Fe10 1 0.687 0.250 0.216 1.0 Fe Fe11 1 0.187 0.750 0.284 1.0 Fe Fe12 1 0.805 0.524 0.810 1.0 Fe Fe13 1 0.305 0.476 0.690 1.0 Fe Fe14 1 0.195 0.024 0.190 1.0 Fe Fe15 1 0.695 0.976 0.310 1.0 O O16 1 0.932 0.121 0.275 1.0 O O17 1 0.432 0.879 0.225 1.0 O O18 1 0.068 0.621 0.725 1.0 O O19 1 0.568 0.379 0.775 1.0 O O20 1 0.068 0.879 0.725 1.0 O O21 1 0.568 0.121 0.775 1.0 O O22 1 0.932 0.379 0.275 1.0 O O23 1 0.432 0.621 0.225 1.0 O O24 1 0.453 0.119 0.282 1.0 O O25 1 0.953 0.881 0.218 1.0 O O26 1 0.547 0.619 0.718 1.0 O O27 1 0.047 0.381 0.782 1.0 O O28 1 0.547 0.881 0.718 1.0 O O29 1 0.047 0.119 0.782 1.0 O O30 1 0.453 0.381 0.282 1.0 O O31 1 0.953 0.619 0.218 1.0 O O32 1 0.136 0.750 0.442 1.0 O O33 1 0.636 0.250 0.058 1.0 O O34 1 0.864 0.250 0.558 1.0 O O35 1 0.364 0.750 0.942 1.0 O O36 1 0.220 0.418 0.042 1.0 O O37 1 0.720 0.582 0.458 1.0 O O38 1 0.780 0.918 0.958 1.0 O O39 1 0.280 0.082 0.542 1.0 O O40 1 0.780 0.582 0.958 1.0 O O41 1 0.280 0.418 0.542 1.0 O O42 1 0.220 0.082 0.042 1.0 O O43 1 0.720 0.918 0.458 1.0 [/CIF]

LiCa2InGe2

Pnma

orthorhombic

LiCa2InGe2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one In(1), one Ge(1), and three equivalent Ge(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent In(1), two equivalent Ge(1), and three equivalent Ge(2) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent In(1), one Ge(2), and four equivalent Ge(1) atoms. In(1) is bonded in a 12-coordinate geometry to one Li(1), three equivalent Ca(1), four equivalent Ca(2), two equivalent Ge(1), and two equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Ca(1), four equivalent Ca(2), and two equivalent In(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), one Ca(2), three equivalent Ca(1), and two equivalent In(1) atoms.

LiCa2InGe2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one In(1), one Ge(1), and three equivalent Ge(2) atoms. The Li(1)-In(1) bond length is 2.95 Å. The Li(1)-Ge(1) bond length is 2.76 Å. There is one shorter (2.70 Å) and two longer (2.83 Å) Li(1)-Ge(2) bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent In(1), two equivalent Ge(1), and three equivalent Ge(2) atoms. There are two shorter (3.56 Å) and one longer (3.65 Å) Ca(1)-In(1) bond length. Both Ca(1)-Ge(1) bond lengths are 3.09 Å. There is one shorter (3.14 Å) and two longer (3.19 Å) Ca(1)-Ge(2) bond lengths. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent In(1), one Ge(2), and four equivalent Ge(1) atoms. There are two shorter (3.32 Å) and two longer (3.48 Å) Ca(2)-In(1) bond lengths. The Ca(2)-Ge(2) bond length is 3.11 Å. There are two shorter (3.10 Å) and two longer (3.16 Å) Ca(2)-Ge(1) bond lengths. In(1) is bonded in a 12-coordinate geometry to one Li(1), three equivalent Ca(1), four equivalent Ca(2), two equivalent Ge(1), and two equivalent Ge(2) atoms. There is one shorter (2.85 Å) and one longer (2.87 Å) In(1)-Ge(1) bond length. Both In(1)-Ge(2) bond lengths are 2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to one Li(1), two equivalent Ca(1), four equivalent Ca(2), and two equivalent In(1) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), one Ca(2), three equivalent Ca(1), and two equivalent In(1) atoms.

[CIF] data_LiCa2InGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.458 _cell_length_b 7.278 _cell_length_c 16.961 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2InGe2 _chemical_formula_sum 'Li4 Ca8 In4 Ge8' _cell_volume 550.364 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.987 0.068 1.0 Li Li1 1 0.750 0.513 0.568 1.0 Li Li2 1 0.250 0.487 0.432 1.0 Li Li3 1 0.750 0.013 0.932 1.0 Ca Ca4 1 0.750 0.157 0.438 1.0 Ca Ca5 1 0.250 0.991 0.779 1.0 Ca Ca6 1 0.250 0.343 0.938 1.0 Ca Ca7 1 0.750 0.657 0.062 1.0 Ca Ca8 1 0.250 0.843 0.562 1.0 Ca Ca9 1 0.750 0.009 0.221 1.0 Ca Ca10 1 0.750 0.509 0.279 1.0 Ca Ca11 1 0.250 0.491 0.721 1.0 In In12 1 0.250 0.341 0.153 1.0 In In13 1 0.750 0.159 0.653 1.0 In In14 1 0.250 0.841 0.347 1.0 In In15 1 0.750 0.659 0.847 1.0 Ge Ge16 1 0.250 0.225 0.315 1.0 Ge Ge17 1 0.250 0.274 0.563 1.0 Ge Ge18 1 0.750 0.726 0.437 1.0 Ge Ge19 1 0.750 0.275 0.815 1.0 Ge Ge20 1 0.750 0.775 0.685 1.0 Ge Ge21 1 0.750 0.226 0.063 1.0 Ge Ge22 1 0.250 0.774 0.937 1.0 Ge Ge23 1 0.250 0.725 0.185 1.0 [/CIF]

KNd2NbO6

C2/m

monoclinic

KNd2NbO6 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent O(4) and four equivalent O(2) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NdO7 hexagonal pyramids that share corners with three equivalent Nb(1)O5 trigonal bipyramids, an edgeedge with one Nd(2)O7 hexagonal pyramid, and an edgeedge with one Nb(1)O5 trigonal bipyramid. Nb(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent Nd(2)O7 hexagonal pyramids and an edgeedge with one Nd(2)O7 hexagonal pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Nb(1) atom to form distorted ONd3Nb tetrahedra that share corners with two equivalent O(1)Nd3Nb tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, an edgeedge with one O(3)Nd4 tetrahedra, and edges with three equivalent O(1)Nd3Nb tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Nd(1), one Nd(2), and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with eight equivalent O(1)Nd3Nb tetrahedra, edges with two equivalent O(1)Nd3Nb tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent K(1), one Nd(2), and one Nb(1) atom.

KNd2NbO6 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent O(4) and four equivalent O(2) atoms. There is one shorter (2.62 Å) and two longer (2.97 Å) K(1)-O(4) bond lengths. There are two shorter (2.74 Å) and two longer (2.86 Å) K(1)-O(2) bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Nd(1)-O(2) bond lengths are 2.48 Å. Both Nd(1)-O(3) bond lengths are 2.39 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Nd(1)-O(1) bond lengths. In the second Nd site, Nd(2) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NdO7 hexagonal pyramids that share corners with three equivalent Nb(1)O5 trigonal bipyramids, an edgeedge with one Nd(2)O7 hexagonal pyramid, and an edgeedge with one Nb(1)O5 trigonal bipyramid. The Nd(2)-O(4) bond length is 2.55 Å. Both Nd(2)-O(1) bond lengths are 2.50 Å. Both Nd(2)-O(2) bond lengths are 2.48 Å. Both Nd(2)-O(3) bond lengths are 2.33 Å. Nb(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent Nd(2)O7 hexagonal pyramids and an edgeedge with one Nd(2)O7 hexagonal pyramid. The Nb(1)-O(4) bond length is 1.86 Å. Both Nb(1)-O(1) bond lengths are 2.03 Å. Both Nb(1)-O(2) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), two equivalent Nd(1), and one Nb(1) atom to form distorted ONd3Nb tetrahedra that share corners with two equivalent O(1)Nd3Nb tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, an edgeedge with one O(3)Nd4 tetrahedra, and edges with three equivalent O(1)Nd3Nb tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Nd(1), one Nd(2), and one Nb(1) atom. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with eight equivalent O(1)Nd3Nb tetrahedra, edges with two equivalent O(1)Nd3Nb tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent K(1), one Nd(2), and one Nb(1) atom.

[CIF] data_KNd2NbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.967 _cell_length_b 6.967 _cell_length_c 8.842 _cell_angle_alpha 75.589 _cell_angle_beta 75.589 _cell_angle_gamma 48.853 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNd2NbO6 _chemical_formula_sum 'K2 Nd4 Nb2 O12' _cell_volume 310.874 _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 0.884 0.884 0.479 1.0 K K1 1 0.116 0.116 0.521 1.0 Nd Nd2 1 0.871 0.871 0.930 1.0 Nd Nd3 1 0.412 0.412 0.202 1.0 Nd Nd4 1 0.588 0.588 0.798 1.0 Nd Nd5 1 0.129 0.129 0.070 1.0 Nb Nb6 1 0.341 0.341 0.703 1.0 Nb Nb7 1 0.659 0.659 0.297 1.0 O O8 1 0.469 0.000 0.833 1.0 O O9 1 0.314 0.781 0.291 1.0 O O10 1 0.251 0.749 0.000 1.0 O O11 1 0.686 0.219 0.709 1.0 O O12 1 0.781 0.314 0.291 1.0 O O13 1 0.749 0.251 0.000 1.0 O O14 1 0.219 0.686 0.709 1.0 O O15 1 0.531 1.000 0.167 1.0 O O16 1 0.326 0.326 0.499 1.0 O O17 1 0.674 0.674 0.501 1.0 O O18 1 1.000 0.531 0.167 1.0 O O19 1 0.000 0.469 0.833 1.0 [/CIF]

Li6V3Mn(PO4)6

P1

triclinic

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(18), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(5), and one O(8) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(10), one O(17), and one O(20) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(19), one O(2), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 7-coordinate geometry to one O(1), one O(14), one O(15), one O(22), one O(23), one O(4), and one O(6) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(4), one O(6), and one O(7) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(18), one O(23), one O(3), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(16), one O(20), and one O(21) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(17), one O(19), one O(2), one O(22), one O(24), and one O(7) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. Mn(1) is bonded to one O(12), one O(14), one O(15), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-48°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-50°. In the third P site, P(3) is bonded to one O(14), one O(16), one O(17), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. In the fourth P site, P(4) is bonded to one O(15), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. In the fifth P site, P(5) is bonded to one O(11), one O(19), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the sixth P site, P(6) is bonded to one O(12), one O(20), one O(23), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one V(3), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(5), one Li(6), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one V(2), and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(5), one Mn(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Mn(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(6), one V(2), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Li(5), one V(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(5), one V(1), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(6) atom.

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(18), one O(5), and one O(9) atom. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(18) bond length is 2.03 Å. The Li(1)-O(5) bond length is 2.54 Å. The Li(1)-O(9) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(5), and one O(8) atom. The Li(2)-O(11) bond length is 2.10 Å. The Li(2)-O(15) bond length is 1.96 Å. The Li(2)-O(5) bond length is 2.04 Å. The Li(2)-O(8) bond length is 2.47 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(10), one O(17), and one O(20) atom. The Li(3)-O(10) bond length is 1.98 Å. The Li(3)-O(17) bond length is 2.07 Å. The Li(3)-O(20) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(19), one O(2), and one O(21) atom. The Li(4)-O(11) bond length is 2.26 Å. The Li(4)-O(19) bond length is 2.29 Å. The Li(4)-O(2) bond length is 2.31 Å. The Li(4)-O(21) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded in a 7-coordinate geometry to one O(1), one O(14), one O(15), one O(22), one O(23), one O(4), and one O(6) atom. The Li(5)-O(1) bond length is 2.63 Å. The Li(5)-O(14) bond length is 2.37 Å. The Li(5)-O(15) bond length is 2.57 Å. The Li(5)-O(22) bond length is 2.60 Å. The Li(5)-O(23) bond length is 2.10 Å. The Li(5)-O(4) bond length is 2.28 Å. The Li(5)-O(6) bond length is 2.24 Å. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(4), one O(6), and one O(7) atom. The Li(6)-O(16) bond length is 2.44 Å. The Li(6)-O(24) bond length is 2.02 Å. The Li(6)-O(4) bond length is 2.58 Å. The Li(6)-O(6) bond length is 2.08 Å. The Li(6)-O(7) bond length is 2.04 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(18), one O(23), one O(3), one O(6), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The V(1)-O(1) bond length is 2.03 Å. The V(1)-O(18) bond length is 2.04 Å. The V(1)-O(23) bond length is 2.03 Å. The V(1)-O(3) bond length is 2.01 Å. The V(1)-O(6) bond length is 2.14 Å. The V(1)-O(8) bond length is 2.00 Å. In the second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(16), one O(20), and one O(21) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The V(2)-O(10) bond length is 2.04 Å. The V(2)-O(11) bond length is 2.07 Å. The V(2)-O(13) bond length is 1.97 Å. The V(2)-O(16) bond length is 2.02 Å. The V(2)-O(20) bond length is 2.08 Å. The V(2)-O(21) bond length is 2.06 Å. In the third V site, V(3) is bonded to one O(17), one O(19), one O(2), one O(22), one O(24), and one O(7) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The V(3)-O(17) bond length is 2.08 Å. The V(3)-O(19) bond length is 2.03 Å. The V(3)-O(2) bond length is 2.03 Å. The V(3)-O(22) bond length is 1.95 Å. The V(3)-O(24) bond length is 2.08 Å. The V(3)-O(7) bond length is 2.02 Å. Mn(1) is bonded to one O(12), one O(14), one O(15), one O(4), one O(5), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Mn(1)-O(12) bond length is 1.92 Å. The Mn(1)-O(14) bond length is 1.97 Å. The Mn(1)-O(15) bond length is 2.17 Å. The Mn(1)-O(4) bond length is 2.04 Å. The Mn(1)-O(5) bond length is 2.08 Å. The Mn(1)-O(9) bond length is 2.09 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-48°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(13) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-50°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(14), one O(16), one O(17), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. The P(3)-O(14) bond length is 1.58 Å. The P(3)-O(16) bond length is 1.53 Å. The P(3)-O(17) bond length is 1.54 Å. The P(3)-O(6) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(15), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(18) bond length is 1.54 Å. The P(4)-O(21) bond length is 1.56 Å. The P(4)-O(22) bond length is 1.55 Å. In the fifth P site, P(5) is bonded to one O(11), one O(19), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. The P(5)-O(11) bond length is 1.58 Å. The P(5)-O(19) bond length is 1.56 Å. The P(5)-O(8) bond length is 1.54 Å. The P(5)-O(9) bond length is 1.53 Å. In the sixth P site, P(6) is bonded to one O(12), one O(20), one O(23), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one V(3)O6 octahedra, and a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. The P(6)-O(12) bond length is 1.55 Å. The P(6)-O(20) bond length is 1.53 Å. The P(6)-O(23) bond length is 1.56 Å. The P(6)-O(24) bond length is 1.56 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one V(3), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(5), one Li(6), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one V(2), and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(5), one Mn(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Mn(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(6), one V(2), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Li(5), one V(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(5), one V(1), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one V(3), and one P(6) atom.

[CIF] data_Li6MnV3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.679 _cell_length_b 8.723 _cell_length_c 8.781 _cell_angle_alpha 91.260 _cell_angle_beta 119.609 _cell_angle_gamma 118.680 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6MnV3(PO4)6 _chemical_formula_sum 'Li6 Mn1 V3 P6 O24' _cell_volume 476.896 _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 0.401 0.738 0.110 1.0 Li Li1 1 0.974 0.039 0.650 1.0 Li Li2 1 0.055 0.891 0.262 1.0 Li Li3 1 0.892 0.622 0.640 1.0 Li Li4 1 0.131 0.362 0.381 1.0 Li Li5 1 0.786 0.348 0.963 1.0 Mn Mn6 1 0.712 0.154 0.351 1.0 V V7 1 0.289 0.357 0.147 1.0 V V8 1 0.283 0.853 0.644 1.0 V V9 1 0.705 0.643 0.847 1.0 P P10 1 0.516 0.753 0.471 1.0 P P11 1 0.794 0.531 0.249 1.0 P P12 1 0.792 0.047 0.048 1.0 P P13 1 0.211 0.472 0.752 1.0 P P14 1 0.198 0.949 0.953 1.0 P P15 1 0.487 0.248 0.525 1.0 O O16 1 0.358 0.598 0.277 1.0 O O17 1 0.675 0.713 0.620 1.0 O O18 1 0.600 0.482 0.247 1.0 O O19 1 0.845 0.382 0.283 1.0 O O20 1 0.659 0.934 0.453 1.0 O O21 1 0.972 0.242 0.075 1.0 O O22 1 0.771 0.548 0.064 1.0 O O23 1 0.184 0.114 0.991 1.0 O O24 1 0.407 0.972 0.103 1.0 O O25 1 0.984 0.725 0.401 1.0 O O26 1 0.157 0.927 0.755 1.0 O O27 1 0.642 0.262 0.477 1.0 O O28 1 0.374 0.757 0.522 1.0 O O29 1 0.811 0.061 0.237 1.0 O O30 1 0.027 0.275 0.609 1.0 O O31 1 0.580 0.011 0.885 1.0 O O32 1 0.826 0.893 0.023 1.0 O O33 1 0.264 0.480 0.949 1.0 O O34 1 0.015 0.764 0.935 1.0 O O35 1 0.338 0.054 0.518 1.0 O O36 1 0.153 0.616 0.706 1.0 O O37 1 0.401 0.525 0.740 1.0 O O38 1 0.333 0.295 0.381 1.0 O O39 1 0.640 0.394 0.723 1.0 [/CIF]

Li3V4(PO4)6

P-1

triclinic

Li3V4(PO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form VO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second V site, V(2) is bonded to one O(10), one O(11), one O(3), one O(7), and two equivalent O(9) atoms to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and an edgeedge with one V(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-71°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(2)O6 octahedra, and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-61°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent V(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(3) atom.

Li3V4(PO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(3), one O(4), and one O(8) atom. The Li(1)-O(1) bond length is 2.32 Å. The Li(1)-O(12) bond length is 1.96 Å. The Li(1)-O(3) bond length is 2.45 Å. The Li(1)-O(4) bond length is 2.18 Å. The Li(1)-O(8) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. Both Li(2)-O(12) bond lengths are 2.05 Å. Both Li(2)-O(6) bond lengths are 2.25 Å. Both Li(2)-O(8) bond lengths are 2.37 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form VO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. The V(1)-O(1) bond length is 2.00 Å. The V(1)-O(4) bond length is 1.99 Å. The V(1)-O(5) bond length is 1.89 Å. The V(1)-O(6) bond length is 2.08 Å. There is one shorter (2.08 Å) and one longer (2.09 Å) V(1)-O(2) bond length. In the second V site, V(2) is bonded to one O(10), one O(11), one O(3), one O(7), and two equivalent O(9) atoms to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and an edgeedge with one V(2)O6 octahedra. The V(2)-O(10) bond length is 1.92 Å. The V(2)-O(11) bond length is 1.90 Å. The V(2)-O(3) bond length is 1.93 Å. The V(2)-O(7) bond length is 1.88 Å. There is one shorter (2.06 Å) and one longer (2.21 Å) V(2)-O(9) bond length. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-71°. The P(1)-O(11) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(2)O6 octahedra, and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.60 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one V(1)O6 octahedra, and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-61°. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(12) bond length is 1.50 Å. The P(3)-O(5) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.59 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent V(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(3) atom.

[CIF] data_Li3V4(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.411 _cell_length_b 8.470 _cell_length_c 8.739 _cell_angle_alpha 91.828 _cell_angle_beta 107.149 _cell_angle_gamma 105.965 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3V4(PO4)6 _chemical_formula_sum 'Li3 V4 P6 O24' _cell_volume 432.634 _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 0.750 0.717 0.300 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Li Li2 1 0.250 0.283 0.700 1.0 V V3 1 0.369 0.945 0.621 1.0 V V4 1 0.868 0.631 0.940 1.0 V V5 1 0.132 0.369 0.060 1.0 V V6 1 0.631 0.055 0.379 1.0 P P7 1 0.249 0.708 0.285 1.0 P P8 1 0.879 0.859 0.650 1.0 P P9 1 0.354 0.647 0.850 1.0 P P10 1 0.646 0.353 0.150 1.0 P P11 1 0.121 0.141 0.350 1.0 P P12 1 0.751 0.292 0.715 1.0 O O13 1 0.103 0.997 0.663 1.0 O O14 1 0.682 0.948 0.592 1.0 O O15 1 0.030 0.733 0.159 1.0 O O16 1 0.471 0.826 0.268 1.0 O O17 1 0.378 0.824 0.801 1.0 O O18 1 0.232 0.733 0.455 1.0 O O19 1 0.884 0.814 0.823 1.0 O O20 1 0.830 0.709 0.534 1.0 O O21 1 0.182 0.604 0.953 1.0 O O22 1 0.591 0.651 0.970 1.0 O O23 1 0.253 0.527 0.247 1.0 O O24 1 0.266 0.518 0.706 1.0 O O25 1 0.734 0.482 0.294 1.0 O O26 1 0.747 0.473 0.753 1.0 O O27 1 0.409 0.349 0.030 1.0 O O28 1 0.818 0.396 0.047 1.0 O O29 1 0.170 0.291 0.466 1.0 O O30 1 0.116 0.186 0.177 1.0 O O31 1 0.768 0.267 0.545 1.0 O O32 1 0.622 0.176 0.199 1.0 O O33 1 0.529 0.174 0.732 1.0 O O34 1 0.970 0.267 0.841 1.0 O O35 1 0.318 0.052 0.408 1.0 O O36 1 0.897 0.003 0.337 1.0 [/CIF]

ZrTi3As2

I4mm

tetragonal

ZrTi3As2 crystallizes in the tetragonal I4mm space group. Zr(1) is bonded in a 5-coordinate geometry to one As(1) and four equivalent As(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Ti(1), and four equivalent Ti(2) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Ti(2), and four equivalent Ti(1) atoms.

ZrTi3As2 crystallizes in the tetragonal I4mm space group. Zr(1) is bonded in a 5-coordinate geometry to one As(1) and four equivalent As(2) atoms. The Zr(1)-As(1) bond length is 2.71 Å. All Zr(1)-As(2) bond lengths are 2.73 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(2) atoms. Both Ti(1)-As(1) bond lengths are 2.67 Å. Both Ti(1)-As(2) bond lengths are 2.70 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. The Ti(2)-As(2) bond length is 2.78 Å. All Ti(2)-As(1) bond lengths are 2.71 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Ti(1), and four equivalent Ti(2) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Ti(2), and four equivalent Ti(1) atoms.

[CIF] data_ZrTi3As2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.760 _cell_length_b 7.760 _cell_length_c 7.760 _cell_angle_alpha 152.207 _cell_angle_beta 152.207 _cell_angle_gamma 39.711 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi3As2 _chemical_formula_sum 'Zr1 Ti3 As2' _cell_volume 101.403 _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 Zr Zr0 1 0.681 0.681 0.000 1.0 Ti Ti1 1 0.998 0.498 0.500 1.0 Ti Ti2 1 0.498 0.998 0.500 1.0 Ti Ti3 1 0.323 0.323 0.000 1.0 As As4 1 0.867 0.867 0.000 1.0 As As5 1 0.132 0.132 0.000 1.0 [/CIF]

Na3LaSnSi(PO6)2

Cc

monoclinic

Na3LaSnSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(11), one O(5), one O(6), one O(7), and one O(8) atom. La(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form LaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Sn(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form SnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one La(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one La(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sn(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Sn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(3), one La(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one La(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Sn(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one La(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(1) atom.

Na3LaSnSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. The Na(1)-O(1) bond length is 2.49 Å. The Na(1)-O(11) bond length is 2.90 Å. The Na(1)-O(12) bond length is 2.28 Å. The Na(1)-O(2) bond length is 2.52 Å. The Na(1)-O(5) bond length is 3.01 Å. The Na(1)-O(6) bond length is 2.37 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(2), and one O(9) atom. The Na(2)-O(1) bond length is 2.42 Å. The Na(2)-O(10) bond length is 2.57 Å. The Na(2)-O(11) bond length is 2.60 Å. The Na(2)-O(2) bond length is 2.38 Å. The Na(2)-O(9) bond length is 2.78 Å. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(11), one O(5), one O(6), one O(7), and one O(8) atom. The Na(3)-O(11) bond length is 2.65 Å. The Na(3)-O(5) bond length is 2.42 Å. The Na(3)-O(6) bond length is 2.55 Å. The Na(3)-O(7) bond length is 2.49 Å. The Na(3)-O(8) bond length is 2.53 Å. La(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form LaO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The La(1)-O(1) bond length is 2.37 Å. The La(1)-O(11) bond length is 2.43 Å. The La(1)-O(4) bond length is 2.33 Å. The La(1)-O(5) bond length is 2.41 Å. The La(1)-O(8) bond length is 2.17 Å. The La(1)-O(9) bond length is 2.35 Å. Sn(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form SnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Sn(1)-O(10) bond length is 2.07 Å. The Sn(1)-O(12) bond length is 2.15 Å. The Sn(1)-O(2) bond length is 2.19 Å. The Sn(1)-O(3) bond length is 2.08 Å. The Sn(1)-O(6) bond length is 2.07 Å. The Sn(1)-O(7) bond length is 2.34 Å. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. The Si(1)-O(1) bond length is 1.63 Å. The Si(1)-O(10) bond length is 1.69 Å. The Si(1)-O(6) bond length is 1.67 Å. The Si(1)-O(8) bond length is 1.60 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-47°. The P(1)-O(11) bond length is 1.55 Å. The P(1)-O(12) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. The P(2)-O(2) bond length is 1.59 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.58 Å. The P(2)-O(9) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one La(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Sn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one La(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sn(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Sn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(3), one La(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one La(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Sn(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one La(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Sn(1), and one P(1) atom.

[CIF] data_Na3LaSiSn(PO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.340 _cell_length_b 9.390 _cell_length_c 9.390 _cell_angle_alpha 60.214 _cell_angle_beta 89.166 _cell_angle_gamma 119.431 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3LaSiSn(PO6)2 _chemical_formula_sum 'Na6 La2 Si2 Sn2 P4 O24' _cell_volume 584.893 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.428 0.281 0.364 1.0 La La1 1 0.928 0.292 0.853 1.0 Na Na2 1 0.989 0.963 0.535 1.0 Na Na3 1 0.489 0.023 0.974 1.0 Na Na4 1 0.240 0.850 0.407 1.0 Na Na5 1 0.740 0.147 0.610 1.0 Na Na6 1 0.697 0.808 0.257 1.0 Na Na7 1 0.197 0.454 0.111 1.0 O O8 1 0.236 0.942 0.607 1.0 O O9 1 0.256 0.707 0.262 1.0 O O10 1 0.756 0.018 0.451 1.0 O O11 1 0.736 0.342 0.706 1.0 O O12 1 0.411 0.402 0.875 1.0 O O13 1 0.076 0.165 0.010 1.0 O O14 1 0.576 0.586 0.089 1.0 O O15 1 0.911 0.786 0.991 1.0 O O16 1 0.254 0.400 0.378 1.0 O O17 1 0.246 0.796 0.944 1.0 O O18 1 0.746 0.690 0.549 1.0 O O19 1 0.754 0.132 0.146 1.0 O O20 1 0.415 0.642 0.474 1.0 O O21 1 0.103 0.558 0.846 1.0 O O22 1 0.603 0.449 0.455 1.0 O O23 1 0.915 0.389 0.228 1.0 O O24 1 0.080 0.407 0.577 1.0 O O25 1 0.448 0.813 0.723 1.0 O O26 1 0.948 0.671 0.365 1.0 O O27 1 0.580 0.156 0.327 1.0 O O28 1 0.251 0.173 0.205 1.0 O O29 1 0.256 0.027 0.040 1.0 O O30 1 0.756 0.796 0.771 1.0 O O31 1 0.751 0.956 0.922 1.0 P P32 1 0.247 0.194 0.031 1.0 P P33 1 0.747 0.777 0.948 1.0 P P34 1 0.251 0.532 0.429 1.0 P P35 1 0.751 0.180 0.281 1.0 Si Si36 1 0.256 0.784 0.773 1.0 Si Si37 1 0.756 0.529 0.528 1.0 Sn Sn38 1 0.061 0.720 0.140 1.0 Sn Sn39 1 0.561 0.701 0.659 1.0 [/CIF]

Li9Mn2Co5O16

P1

triclinic

Li9Mn2Co5O16 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Co(1), one O(1), one O(16), one O(2), one O(5), and one O(9) atom. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to one Co(2), one Co(4), one O(10), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to one Co(3), one Co(5), one O(10), one O(11), one O(15), one O(3), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 8-coordinate geometry to one Li(9), one Mn(2), one O(11), one O(12), one O(16), one O(4), one O(5), and one O(8) atom. In the fifth Li site, Li(5) is bonded in a 8-coordinate geometry to one Mn(1), one Co(4), one O(1), one O(12), one O(13), one O(5), one O(6), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one Co(1), one Co(5), one O(13), one O(14), one O(2), one O(6), and one O(7) atom. In the seventh Li site, Li(7) is bonded in a 8-coordinate geometry to one Mn(2), one Co(2), one O(11), one O(14), one O(15), one O(3), one O(7), and one O(8) atom. In the eighth Li site, Li(8) is bonded in a 7-coordinate geometry to one Mn(1), one Co(3), one O(1), one O(12), one O(15), one O(16), and one O(8) atom. In the ninth Li site, Li(9) is bonded in a 4-coordinate geometry to one Li(4), one O(1), one O(12), one O(13), one O(5), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Li(5), one Li(8), one O(16), one O(4), one O(5), and one O(9) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one Li(4), one Li(7), one O(15), one O(16), one O(3), one O(4), and one O(8) atom. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(6), one O(10), one O(13), one O(2), one O(5), one O(6), and one O(9) atom. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to one Li(2), one Li(7), one O(10), one O(11), one O(14), one O(3), one O(6), and one O(7) atom. In the third Co site, Co(3) is bonded in a 8-coordinate geometry to one Li(3), one Li(8), one O(11), one O(12), one O(15), one O(4), one O(7), and one O(8) atom. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one Li(2), one Li(5), one O(1), one O(13), one O(14), and one O(2) atom. In the fifth Co site, Co(5) is bonded in a distorted hexagonal bipyramidal geometry to one Li(3), one Li(6), one O(10), one O(14), one O(15), one O(2), one O(3), and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Li(8), one Li(9), and one Co(4) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(6), one Co(1), one Co(4), one Co(5), and one O(10) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(7), one Mn(2), one Co(2), and one Co(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mn(1), one Mn(2), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(9), one Mn(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(5), one Li(6), one Co(1), and one Co(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Li(7), one Co(2), one Co(3), and one Co(5) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(4), one Li(7), one Li(8), one Li(9), one Mn(2), and one Co(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(5), one Mn(1), and one Co(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), one Co(2), one Co(5), and one O(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(7), one Co(2), and one Co(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Li(8), one Li(9), and one Co(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(5), one Li(6), one Li(9), one Co(1), and one Co(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Li(7), one Co(2), one Co(4), and one Co(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Li(7), one Li(8), one Mn(2), one Co(3), and one Co(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Li(8), one Mn(1), and one Mn(2) atom.

Li9Mn2Co5O16 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Co(1), one O(1), one O(16), one O(2), one O(5), and one O(9) atom. The Li(1)-Co(1) bond length is 2.22 Å. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(16) bond length is 2.13 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(5) bond length is 2.42 Å. The Li(1)-O(9) bond length is 2.10 Å. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to one Co(2), one Co(4), one O(10), one O(14), one O(2), one O(3), one O(6), and one O(9) atom. The Li(2)-Co(2) bond length is 2.20 Å. The Li(2)-Co(4) bond length is 2.22 Å. The Li(2)-O(10) bond length is 2.18 Å. The Li(2)-O(14) bond length is 2.54 Å. The Li(2)-O(2) bond length is 2.39 Å. The Li(2)-O(3) bond length is 2.07 Å. The Li(2)-O(6) bond length is 2.30 Å. The Li(2)-O(9) bond length is 2.10 Å. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to one Co(3), one Co(5), one O(10), one O(11), one O(15), one O(3), one O(4), and one O(7) atom. The Li(3)-Co(3) bond length is 2.19 Å. The Li(3)-Co(5) bond length is 2.23 Å. The Li(3)-O(10) bond length is 1.93 Å. The Li(3)-O(11) bond length is 2.34 Å. The Li(3)-O(15) bond length is 2.58 Å. The Li(3)-O(3) bond length is 2.10 Å. The Li(3)-O(4) bond length is 2.08 Å. The Li(3)-O(7) bond length is 2.46 Å. In the fourth Li site, Li(4) is bonded in a 8-coordinate geometry to one Li(9), one Mn(2), one O(11), one O(12), one O(16), one O(4), one O(5), and one O(8) atom. The Li(4)-Li(9) bond length is 2.15 Å. The Li(4)-Mn(2) bond length is 2.27 Å. The Li(4)-O(11) bond length is 2.11 Å. The Li(4)-O(12) bond length is 2.09 Å. The Li(4)-O(16) bond length is 2.36 Å. The Li(4)-O(4) bond length is 2.33 Å. The Li(4)-O(5) bond length is 2.07 Å. The Li(4)-O(8) bond length is 2.59 Å. In the fifth Li site, Li(5) is bonded in a 8-coordinate geometry to one Mn(1), one Co(4), one O(1), one O(12), one O(13), one O(5), one O(6), and one O(9) atom. The Li(5)-Mn(1) bond length is 2.20 Å. The Li(5)-Co(4) bond length is 2.17 Å. The Li(5)-O(1) bond length is 2.47 Å. The Li(5)-O(12) bond length is 2.03 Å. The Li(5)-O(13) bond length is 2.34 Å. The Li(5)-O(5) bond length is 2.36 Å. The Li(5)-O(6) bond length is 2.15 Å. The Li(5)-O(9) bond length is 2.36 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one Co(1), one Co(5), one O(13), one O(14), one O(2), one O(6), and one O(7) atom. The Li(6)-Co(1) bond length is 2.19 Å. The Li(6)-Co(5) bond length is 2.22 Å. The Li(6)-O(13) bond length is 1.88 Å. The Li(6)-O(14) bond length is 2.18 Å. The Li(6)-O(2) bond length is 2.54 Å. The Li(6)-O(6) bond length is 2.12 Å. The Li(6)-O(7) bond length is 2.03 Å. In the seventh Li site, Li(7) is bonded in a 8-coordinate geometry to one Mn(2), one Co(2), one O(11), one O(14), one O(15), one O(3), one O(7), and one O(8) atom. The Li(7)-Mn(2) bond length is 2.20 Å. The Li(7)-Co(2) bond length is 2.22 Å. The Li(7)-O(11) bond length is 2.48 Å. The Li(7)-O(14) bond length is 1.99 Å. The Li(7)-O(15) bond length is 2.39 Å. The Li(7)-O(3) bond length is 2.49 Å. The Li(7)-O(7) bond length is 2.11 Å. The Li(7)-O(8) bond length is 1.91 Å. In the eighth Li site, Li(8) is bonded in a 7-coordinate geometry to one Mn(1), one Co(3), one O(1), one O(12), one O(15), one O(16), and one O(8) atom. The Li(8)-Mn(1) bond length is 2.29 Å. The Li(8)-Co(3) bond length is 2.15 Å. The Li(8)-O(1) bond length is 1.89 Å. The Li(8)-O(12) bond length is 2.32 Å. The Li(8)-O(15) bond length is 2.14 Å. The Li(8)-O(16) bond length is 2.23 Å. The Li(8)-O(8) bond length is 2.35 Å. In the ninth Li site, Li(9) is bonded in a 4-coordinate geometry to one Li(4), one O(1), one O(12), one O(13), one O(5), and one O(8) atom. The Li(9)-O(1) bond length is 2.13 Å. The Li(9)-O(12) bond length is 2.15 Å. The Li(9)-O(13) bond length is 2.10 Å. The Li(9)-O(5) bond length is 2.41 Å. The Li(9)-O(8) bond length is 2.14 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Li(5), one Li(8), one O(16), one O(4), one O(5), and one O(9) atom. The Mn(1)-O(16) bond length is 2.04 Å. The Mn(1)-O(4) bond length is 2.01 Å. The Mn(1)-O(5) bond length is 1.97 Å. The Mn(1)-O(9) bond length is 1.85 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one Li(4), one Li(7), one O(15), one O(16), one O(3), one O(4), and one O(8) atom. The Mn(2)-O(15) bond length is 1.98 Å. The Mn(2)-O(16) bond length is 1.84 Å. The Mn(2)-O(3) bond length is 2.00 Å. The Mn(2)-O(4) bond length is 2.00 Å. The Mn(2)-O(8) bond length is 2.22 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(6), one O(10), one O(13), one O(2), one O(5), one O(6), and one O(9) atom. The Co(1)-O(10) bond length is 2.03 Å. The Co(1)-O(13) bond length is 2.20 Å. The Co(1)-O(2) bond length is 2.32 Å. The Co(1)-O(5) bond length is 1.91 Å. The Co(1)-O(6) bond length is 2.20 Å. The Co(1)-O(9) bond length is 2.23 Å. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to one Li(2), one Li(7), one O(10), one O(11), one O(14), one O(3), one O(6), and one O(7) atom. The Co(2)-O(10) bond length is 2.15 Å. The Co(2)-O(11) bond length is 1.97 Å. The Co(2)-O(14) bond length is 2.32 Å. The Co(2)-O(3) bond length is 2.36 Å. The Co(2)-O(6) bond length is 1.85 Å. The Co(2)-O(7) bond length is 2.14 Å. In the third Co site, Co(3) is bonded in a 8-coordinate geometry to one Li(3), one Li(8), one O(11), one O(12), one O(15), one O(4), one O(7), and one O(8) atom. The Co(3)-O(11) bond length is 2.02 Å. The Co(3)-O(12) bond length is 1.96 Å. The Co(3)-O(15) bond length is 2.33 Å. The Co(3)-O(4) bond length is 2.35 Å. The Co(3)-O(7) bond length is 1.99 Å. The Co(3)-O(8) bond length is 1.97 Å. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one Li(2), one Li(5), one O(1), one O(13), one O(14), and one O(2) atom. The Co(4)-O(1) bond length is 2.02 Å. The Co(4)-O(13) bond length is 1.93 Å. The Co(4)-O(14) bond length is 1.97 Å. The Co(4)-O(2) bond length is 1.98 Å. In the fifth Co site, Co(5) is bonded in a distorted hexagonal bipyramidal geometry to one Li(3), one Li(6), one O(10), one O(14), one O(15), one O(2), one O(3), and one O(7) atom. The Co(5)-O(10) bond length is 2.28 Å. The Co(5)-O(14) bond length is 2.14 Å. The Co(5)-O(15) bond length is 2.00 Å. The Co(5)-O(2) bond length is 1.99 Å. The Co(5)-O(3) bond length is 2.19 Å. The Co(5)-O(7) bond length is 2.31 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Li(8), one Li(9), and one Co(4) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(6), one Co(1), one Co(4), one Co(5), and one O(10) atom. The O(2)-O(10) bond length is 1.94 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(7), one Mn(2), one Co(2), and one Co(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Mn(1), one Mn(2), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(9), one Mn(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(5), one Li(6), one Co(1), and one Co(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Li(7), one Co(2), one Co(3), and one Co(5) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(4), one Li(7), one Li(8), one Li(9), one Mn(2), and one Co(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(5), one Mn(1), and one Co(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), one Co(2), one Co(5), and one O(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(7), one Co(2), and one Co(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Li(8), one Li(9), and one Co(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(5), one Li(6), one Li(9), one Co(1), and one Co(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Li(7), one Co(2), one Co(4), and one Co(5) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Li(7), one Li(8), one Mn(2), one Co(3), and one Co(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Li(8), one Mn(1), and one Mn(2) atom.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.140 _cell_length_b 5.830 _cell_length_c 10.337 _cell_angle_alpha 104.806 _cell_angle_beta 95.178 _cell_angle_gamma 108.162 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 279.661 _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 0.379 0.806 0.122 1.0 Li Li1 1 0.123 0.940 0.372 1.0 Li Li2 1 0.881 0.071 0.621 1.0 Li Li3 1 0.624 0.200 0.881 1.0 Li Li4 1 0.379 0.320 0.124 1.0 Li Li5 1 0.125 0.435 0.373 1.0 Li Li6 1 0.878 0.559 0.623 1.0 Li Li7 1 0.610 0.671 0.885 1.0 Li Li8 1 0.999 0.496 0.002 1.0 Mn Mn9 1 0.006 0.001 0.002 1.0 Mn Mn10 1 0.243 0.875 0.752 1.0 Co Co11 1 0.753 0.122 0.249 1.0 Co Co12 1 0.494 0.252 0.498 1.0 Co Co13 1 0.246 0.382 0.751 1.0 Co Co14 1 0.752 0.615 0.250 1.0 Co Co15 1 0.500 0.750 0.500 1.0 O O16 1 0.708 0.672 0.066 1.0 O O17 1 0.486 0.782 0.313 1.0 O O18 1 0.198 0.926 0.569 1.0 O O19 1 0.967 0.038 0.814 1.0 O O20 1 0.721 0.140 0.066 1.0 O O21 1 0.434 0.274 0.323 1.0 O O22 1 0.206 0.432 0.568 1.0 O O23 1 0.971 0.544 0.803 1.0 O O24 1 0.076 0.968 0.173 1.0 O O25 1 0.787 0.071 0.436 1.0 O O26 1 0.525 0.222 0.684 1.0 O O27 1 0.299 0.330 0.930 1.0 O O28 1 0.016 0.451 0.198 1.0 O O29 1 0.795 0.575 0.434 1.0 O O30 1 0.523 0.723 0.690 1.0 O O31 1 0.297 0.858 0.928 1.0 [/CIF]

Mg5Pb

Amm2

orthorhombic

Mg5Pb crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), and four equivalent Mg(4) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Mg2Pb2 cuboctahedra, corners with four equivalent Mg(5)Mg2Pb2 cuboctahedra, corners with four equivalent Mg(2)Mg2Pb4 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with eight equivalent Pb(1)Mg10 cuboctahedra, faces with two equivalent Pb(1)Mg10 cuboctahedra, and faces with four equivalent Mg(1)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1) and four equivalent Pb(1) atoms to form distorted MgMg2Pb4 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg2Pb4 cuboctahedra, corners with six equivalent Mg(3)Mg2Pb2 cuboctahedra, corners with eight equivalent Mg(5)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(5)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(2)Mg2Pb4 cuboctahedra, edges with three equivalent Mg(3)Mg2Pb2 cuboctahedra, edges with four equivalent Mg(4)Mg4Pb2 cuboctahedra, faces with two equivalent Mg(2)Mg2Pb4 cuboctahedra, and faces with two equivalent Mg(4)Mg4Pb2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1) and two equivalent Pb(1) atoms to form distorted MgMg2Pb2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(3)Mg2Pb2 cuboctahedra, corners with six equivalent Mg(2)Mg2Pb4 cuboctahedra, corners with eight equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with two equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with three equivalent Mg(2)Mg2Pb4 cuboctahedra, and edges with four equivalent Mg(5)Mg2Pb2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to four equivalent Mg(1) and two equivalent Pb(1) atoms to form distorted MgMg4Pb2 cuboctahedra that share corners with four equivalent Mg(4)Mg4Pb2 cuboctahedra, corners with six equivalent Mg(5)Mg2Pb2 cuboctahedra, corners with eight equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(3)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with three equivalent Mg(5)Mg2Pb2 cuboctahedra, edges with four equivalent Mg(2)Mg2Pb4 cuboctahedra, faces with two equivalent Mg(2)Mg2Pb4 cuboctahedra, and faces with two equivalent Mg(4)Mg4Pb2 cuboctahedra. In the fifth Mg site, Mg(5) is bonded to two equivalent Mg(1) and two equivalent Pb(1) atoms to form distorted MgMg2Pb2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(5)Mg2Pb2 cuboctahedra, corners with six equivalent Mg(4)Mg4Pb2 cuboctahedra, corners with eight equivalent Mg(2)Mg2Pb4 cuboctahedra, edges with two equivalent Mg(2)Mg2Pb4 cuboctahedra, edges with three equivalent Mg(4)Mg4Pb2 cuboctahedra, and edges with four equivalent Mg(3)Mg2Pb2 cuboctahedra. Pb(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), and four equivalent Mg(2) atoms to form distorted PbMg10 cuboctahedra that share corners with four equivalent Pb(1)Mg10 cuboctahedra, edges with eight equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with four equivalent Pb(1)Mg10 cuboctahedra.

Mg5Pb crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), and four equivalent Mg(4) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Mg(3)Mg2Pb2 cuboctahedra, corners with four equivalent Mg(5)Mg2Pb2 cuboctahedra, corners with four equivalent Mg(2)Mg2Pb4 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with eight equivalent Pb(1)Mg10 cuboctahedra, faces with two equivalent Pb(1)Mg10 cuboctahedra, and faces with four equivalent Mg(1)Mg12 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.24 Å. Both Mg(1)-Mg(2) bond lengths are 3.19 Å. Both Mg(1)-Mg(3) bond lengths are 3.15 Å. Both Mg(1)-Mg(5) bond lengths are 3.21 Å. All Mg(1)-Mg(4) bond lengths are 3.21 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1) and four equivalent Pb(1) atoms to form distorted MgMg2Pb4 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg2Pb4 cuboctahedra, corners with six equivalent Mg(3)Mg2Pb2 cuboctahedra, corners with eight equivalent Mg(5)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(5)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(2)Mg2Pb4 cuboctahedra, edges with three equivalent Mg(3)Mg2Pb2 cuboctahedra, edges with four equivalent Mg(4)Mg4Pb2 cuboctahedra, faces with two equivalent Mg(2)Mg2Pb4 cuboctahedra, and faces with two equivalent Mg(4)Mg4Pb2 cuboctahedra. All Mg(2)-Pb(1) bond lengths are 3.23 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1) and two equivalent Pb(1) atoms to form distorted MgMg2Pb2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(3)Mg2Pb2 cuboctahedra, corners with six equivalent Mg(2)Mg2Pb4 cuboctahedra, corners with eight equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with two equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with three equivalent Mg(2)Mg2Pb4 cuboctahedra, and edges with four equivalent Mg(5)Mg2Pb2 cuboctahedra. Both Mg(3)-Pb(1) bond lengths are 3.24 Å. In the fourth Mg site, Mg(4) is bonded to four equivalent Mg(1) and two equivalent Pb(1) atoms to form distorted MgMg4Pb2 cuboctahedra that share corners with four equivalent Mg(4)Mg4Pb2 cuboctahedra, corners with six equivalent Mg(5)Mg2Pb2 cuboctahedra, corners with eight equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(3)Mg2Pb2 cuboctahedra, edges with two equivalent Mg(4)Mg4Pb2 cuboctahedra, edges with three equivalent Mg(5)Mg2Pb2 cuboctahedra, edges with four equivalent Mg(2)Mg2Pb4 cuboctahedra, faces with two equivalent Mg(2)Mg2Pb4 cuboctahedra, and faces with two equivalent Mg(4)Mg4Pb2 cuboctahedra. Both Mg(4)-Pb(1) bond lengths are 3.25 Å. In the fifth Mg site, Mg(5) is bonded to two equivalent Mg(1) and two equivalent Pb(1) atoms to form distorted MgMg2Pb2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(5)Mg2Pb2 cuboctahedra, corners with six equivalent Mg(4)Mg4Pb2 cuboctahedra, corners with eight equivalent Mg(2)Mg2Pb4 cuboctahedra, edges with two equivalent Mg(2)Mg2Pb4 cuboctahedra, edges with three equivalent Mg(4)Mg4Pb2 cuboctahedra, and edges with four equivalent Mg(3)Mg2Pb2 cuboctahedra. Both Mg(5)-Pb(1) bond lengths are 3.19 Å. Pb(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), and four equivalent Mg(2) atoms to form distorted PbMg10 cuboctahedra that share corners with four equivalent Pb(1)Mg10 cuboctahedra, edges with eight equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, and faces with four equivalent Pb(1)Mg10 cuboctahedra.

[CIF] data_Mg5Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.408 _cell_length_b 8.408 _cell_length_c 5.274 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 157.747 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Pb _chemical_formula_sum 'Mg5 Pb1' _cell_volume 141.195 _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 0.000 1.000 0.000 1.0 Mg Mg1 1 0.334 0.666 0.000 1.0 Mg Mg2 1 0.663 0.337 0.000 1.0 Mg Mg3 1 0.448 0.552 0.500 1.0 Mg Mg4 1 0.111 0.889 0.500 1.0 Pb Pb5 1 0.777 0.223 0.500 1.0 [/CIF]

U3NbSb5

P-31m

trigonal

U3NbSb5 crystallizes in the trigonal P-31m space group. U(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(3), and five equivalent Sb(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Sb(2) atoms to form face-sharing NbSb6 octahedra. In the second Nb site, Nb(2) is bonded to six equivalent Sb(2) atoms to form face-sharing NbSb6 octahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(3) atoms. In the second Sb site, Sb(2) is bonded to five equivalent U(1), one Nb(1), and one Nb(2) atom to form a mixture of distorted corner, face, and edge-sharing SbU5Nb2 pentagonal bipyramids. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(1) atoms.

U3NbSb5 crystallizes in the trigonal P-31m space group. U(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(3), and five equivalent Sb(2) atoms. Both U(1)-Sb(1) bond lengths are 3.28 Å. Both U(1)-Sb(3) bond lengths are 3.26 Å. There are a spread of U(1)-Sb(2) bond distances ranging from 3.17-3.32 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Sb(2) atoms to form face-sharing NbSb6 octahedra. All Nb(1)-Sb(2) bond lengths are 2.90 Å. In the second Nb site, Nb(2) is bonded to six equivalent Sb(2) atoms to form face-sharing NbSb6 octahedra. All Nb(2)-Sb(2) bond lengths are 2.89 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(3) atoms. Both Sb(1)-Sb(3) bond lengths are 3.10 Å. In the second Sb site, Sb(2) is bonded to five equivalent U(1), one Nb(1), and one Nb(2) atom to form a mixture of distorted corner, face, and edge-sharing SbU5Nb2 pentagonal bipyramids. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(1) atoms.

[CIF] data_U3NbSb5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.280 _cell_length_b 9.280 _cell_length_c 6.202 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3NbSb5 _chemical_formula_sum 'U6 Nb2 Sb10' _cell_volume 462.514 _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 0.000 0.614 0.253 1.0 U U1 1 1.000 0.386 0.747 1.0 U U2 1 0.386 0.000 0.747 1.0 U U3 1 0.386 0.386 0.253 1.0 U U4 1 0.614 1.000 0.253 1.0 U U5 1 0.614 0.614 0.747 1.0 Nb Nb6 1 0.000 0.000 0.000 1.0 Nb Nb7 1 1.000 0.000 0.500 1.0 Sb Sb8 1 0.667 0.333 0.000 1.0 Sb Sb9 1 0.737 1.000 0.749 1.0 Sb Sb10 1 0.333 0.667 0.500 1.0 Sb Sb11 1 0.263 0.263 0.749 1.0 Sb Sb12 1 1.000 0.737 0.749 1.0 Sb Sb13 1 0.263 0.000 0.251 1.0 Sb Sb14 1 0.667 0.333 0.500 1.0 Sb Sb15 1 0.737 0.737 0.251 1.0 Sb Sb16 1 0.333 0.667 1.000 1.0 Sb Sb17 1 0.000 0.263 0.251 1.0 [/CIF]

Cr(H2O)6SiF6

R-3

trigonal

Cr(H2O)6SiF6 is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium;hexahydrate molecules and three SiF6 clusters. In each SiF6 cluster, Si(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. F(1) is bonded in a single-bond geometry to one Si(1) atom.

Cr(H2O)6SiF6 is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium;hexahydrate molecules and three SiF6 clusters. In each SiF6 cluster, Si(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. All Si(1)-F(1) bond lengths are 1.72 Å. F(1) is bonded in a single-bond geometry to one Si(1) atom.

[CIF] data_CrSiH12(OF)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.419 _cell_length_b 6.419 _cell_length_c 6.419 _cell_angle_alpha 96.915 _cell_angle_beta 96.915 _cell_angle_gamma 96.915 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSiH12(OF)6 _chemical_formula_sum 'Cr1 Si1 H12 O6 F6' _cell_volume 258.141 _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 0.000 0.000 0.000 1.0 Si Si1 1 0.500 0.500 0.500 1.0 H H2 1 0.826 0.317 0.234 1.0 H H3 1 0.937 0.588 0.790 1.0 H H4 1 0.790 0.937 0.588 1.0 H H5 1 0.766 0.174 0.683 1.0 H H6 1 0.683 0.766 0.174 1.0 H H7 1 0.412 0.210 0.063 1.0 H H8 1 0.588 0.790 0.937 1.0 H H9 1 0.317 0.234 0.826 1.0 H H10 1 0.234 0.826 0.317 1.0 H H11 1 0.210 0.063 0.412 1.0 H H12 1 0.063 0.412 0.210 1.0 H H13 1 0.174 0.683 0.766 1.0 O O14 1 0.940 0.308 0.146 1.0 O O15 1 0.854 0.060 0.692 1.0 O O16 1 0.692 0.854 0.060 1.0 O O17 1 0.308 0.146 0.940 1.0 O O18 1 0.146 0.940 0.308 1.0 O O19 1 0.060 0.692 0.854 1.0 F F20 1 0.697 0.677 0.433 1.0 F F21 1 0.677 0.433 0.697 1.0 F F22 1 0.567 0.303 0.323 1.0 F F23 1 0.433 0.697 0.677 1.0 F F24 1 0.323 0.567 0.303 1.0 F F25 1 0.303 0.323 0.567 1.0 [/CIF]

CaLaAu2

Fm-3m

cubic

CaLaAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. La(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 Ca(1) and four equivalent La(1) atoms.

CaLaAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Ca(1)-Au(1) bond lengths are 3.20 Å. La(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All La(1)-Au(1) bond lengths are 3.20 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent La(1) atoms.

[CIF] data_CaLaAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.227 _cell_length_b 5.227 _cell_length_c 5.227 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaAu2 _chemical_formula_sum 'Ca1 La1 Au2' _cell_volume 100.995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.500 0.500 1.0 La La1 1 0.000 0.000 0.000 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]

K2YSbO7

Imma

orthorhombic

K2YSbO7 crystallizes in the orthorhombic Imma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form KO8 hexagonal bipyramids that share corners with two equivalent K(1)O8 hexagonal bipyramids, corners with two equivalent Sb(1)O6 octahedra, edges with four equivalent K(2)O8 hexagonal bipyramids, edges with two equivalent Sb(1)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second K site, K(2) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted KO8 hexagonal bipyramids that share edges with two equivalent K(2)O8 hexagonal bipyramids, edges with four equivalent K(1)O8 hexagonal bipyramids, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. Y(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form YO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent K(2)O8 hexagonal bipyramids, and edges with four equivalent K(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 35-51°. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with two equivalent K(1)O8 hexagonal bipyramids, corners with four equivalent Y(1)O6 octahedra, edges with two equivalent K(1)O8 hexagonal bipyramids, and edges with four equivalent K(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent K(2), and one Sb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Y(1), and one Sb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Y(1) atoms.

K2YSbO7 crystallizes in the orthorhombic Imma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form KO8 hexagonal bipyramids that share corners with two equivalent K(1)O8 hexagonal bipyramids, corners with two equivalent Sb(1)O6 octahedra, edges with four equivalent K(2)O8 hexagonal bipyramids, edges with two equivalent Sb(1)O6 octahedra, and edges with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both K(1)-O(1) bond lengths are 2.67 Å. Both K(1)-O(3) bond lengths are 3.07 Å. All K(1)-O(2) bond lengths are 2.97 Å. In the second K site, K(2) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted KO8 hexagonal bipyramids that share edges with two equivalent K(2)O8 hexagonal bipyramids, edges with four equivalent K(1)O8 hexagonal bipyramids, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. All K(2)-O(1) bond lengths are 2.80 Å. All K(2)-O(2) bond lengths are 3.17 Å. Y(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form YO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent K(2)O8 hexagonal bipyramids, and edges with four equivalent K(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 35-51°. Both Y(1)-O(3) bond lengths are 2.24 Å. All Y(1)-O(2) bond lengths are 2.28 Å. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with two equivalent K(1)O8 hexagonal bipyramids, corners with four equivalent Y(1)O6 octahedra, edges with two equivalent K(1)O8 hexagonal bipyramids, and edges with four equivalent K(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. Both Sb(1)-O(1) bond lengths are 1.97 Å. All Sb(1)-O(2) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent K(2), and one Sb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Y(1), and one Sb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Y(1) atoms.

[CIF] data_K2YSbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.161 _cell_length_b 8.161 _cell_length_c 8.161 _cell_angle_alpha 120.399 _cell_angle_beta 117.816 _cell_angle_gamma 91.566 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2YSbO7 _chemical_formula_sum 'K4 Y2 Sb2 O14' _cell_volume 389.144 _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 0.000 0.000 1.0 K K1 1 0.500 0.500 0.000 1.0 K K2 1 0.500 0.000 0.000 1.0 K K3 1 0.500 0.500 0.500 1.0 Y Y4 1 0.000 0.000 0.500 1.0 Y Y5 1 0.000 0.500 0.000 1.0 Sb Sb6 1 0.500 0.000 0.500 1.0 Sb Sb7 1 0.000 0.500 0.500 1.0 O O8 1 0.379 0.084 0.295 1.0 O O9 1 0.711 0.416 0.295 1.0 O O10 1 0.680 0.287 0.744 1.0 O O11 1 0.957 0.213 0.392 1.0 O O12 1 0.957 0.565 0.744 1.0 O O13 1 0.680 0.935 0.392 1.0 O O14 1 0.320 0.065 0.608 1.0 O O15 1 0.043 0.435 0.256 1.0 O O16 1 0.043 0.787 0.608 1.0 O O17 1 0.320 0.713 0.256 1.0 O O18 1 0.886 0.750 0.136 1.0 O O19 1 0.621 0.916 0.705 1.0 O O20 1 0.289 0.584 0.705 1.0 O O21 1 0.114 0.250 0.864 1.0 [/CIF]

Zr5Sb3As

P6_3/mcm

hexagonal

Zr5Sb3As crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded to five equivalent Sb(1) and two equivalent As(1) atoms to form a mixture of distorted corner, face, and edge-sharing ZrSb5As2 pentagonal bipyramids. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. As(1) is bonded to six equivalent Zr(2) atoms to form face-sharing AsZr6 octahedra.

Zr5Sb3As crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. All Zr(1)-Sb(1) bond lengths are 3.04 Å. In the second Zr site, Zr(2) is bonded to five equivalent Sb(1) and two equivalent As(1) atoms to form a mixture of distorted corner, face, and edge-sharing ZrSb5As2 pentagonal bipyramids. There are a spread of Zr(2)-Sb(1) bond distances ranging from 2.95-3.19 Å. Both Zr(2)-As(1) bond lengths are 2.71 Å. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. As(1) is bonded to six equivalent Zr(2) atoms to form face-sharing AsZr6 octahedra.

[CIF] data_Zr5Sb3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.949 _cell_length_b 8.634 _cell_length_c 8.634 _cell_angle_alpha 120.001 _cell_angle_beta 89.998 _cell_angle_gamma 90.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Sb3As _chemical_formula_sum 'Zr10 Sb6 As2' _cell_volume 384.037 _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 Zr Zr0 1 0.500 0.333 0.667 1.0 Zr Zr1 1 0.500 0.667 0.333 1.0 Zr Zr2 1 0.000 0.667 0.333 1.0 Zr Zr3 1 1.000 0.333 0.667 1.0 Zr Zr4 1 0.750 0.263 0.000 1.0 Zr Zr5 1 0.750 0.737 0.737 1.0 Zr Zr6 1 0.750 1.000 0.263 1.0 Zr Zr7 1 0.250 0.737 0.000 1.0 Zr Zr8 1 0.250 0.263 0.263 1.0 Zr Zr9 1 0.250 1.000 0.737 1.0 Sb Sb10 1 0.750 0.604 1.000 1.0 Sb Sb11 1 0.750 0.396 0.396 1.0 Sb Sb12 1 0.750 0.000 0.604 1.0 Sb Sb13 1 0.250 0.396 0.000 1.0 Sb Sb14 1 0.250 0.604 0.604 1.0 Sb Sb15 1 0.250 1.000 0.396 1.0 As As16 1 0.500 1.000 0.000 1.0 As As17 1 0.000 0.000 0.000 1.0 [/CIF]

Mg16Al12Sn

Cm

monoclinic

Mg16Al12Sn is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to one Mg(2), two equivalent Mg(6), two equivalent Al(3), two equivalent Al(4), two equivalent Al(7), and one Sn(1) atom. In the second Mg site, Mg(2) is bonded in a 16-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(8), one Al(1), one Al(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(6), and two equivalent Al(7) atoms. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(7), two equivalent Al(3), two equivalent Al(5), two equivalent Al(6), and one Sn(1) atom. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(6), one Al(1), two equivalent Al(3), and two equivalent Al(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(2), one Al(3), one Al(6), one Al(7), and one Sn(1) atom. In the sixth Mg site, Mg(6) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(4), one Mg(5), one Mg(7), one Mg(9), two equivalent Mg(10), one Al(1), one Al(4), one Al(5), one Al(6), and one Al(7) atom. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(3), one Mg(5), one Mg(6), two equivalent Mg(9), one Al(2), one Al(4), one Al(5), one Al(6), one Al(7), and one Sn(1) atom. In the eighth Mg site, Mg(8) is bonded in a 10-coordinate geometry to one Mg(10), one Mg(2), one Mg(5), one Mg(9), one Al(1), one Al(2), one Al(4), one Al(5), one Al(6), and one Al(7) atom. In the ninth Mg site, Mg(9) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(5), one Mg(6), one Mg(8), two equivalent Mg(7), one Al(3), one Al(4), one Al(5), two equivalent Al(7), and one Sn(1) atom. In the tenth Mg site, Mg(10) is bonded in a 12-coordinate geometry to one Mg(4), one Mg(5), one Mg(7), one Mg(8), one Mg(9), two equivalent Mg(6), one Al(3), one Al(4), one Al(5), and two equivalent Al(6) atoms. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(8), one Al(2), and two equivalent Al(5) atoms. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to one Mg(2), two equivalent Mg(5), two equivalent Mg(7), two equivalent Mg(8), one Al(1), two equivalent Al(4), and one Sn(1) atom. In the third Al site, Al(3) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(9), one Al(3), one Al(6), and one Al(7) atom. In the fourth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mg(10), one Mg(2), one Mg(3), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(5), one Al(6), and one Sn(1) atom. In the fifth Al site, Al(6) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(3), one Mg(5), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(10), one Al(3), one Al(5), and one Al(7) atom. In the sixth Al site, Al(7) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(2), one Mg(5), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(9), one Al(3), one Al(4), and one Al(6) atom. In the seventh Al site, Al(4) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(2), one Al(4), and one Al(7) atom. Sn(1) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(5), two equivalent Mg(7), two equivalent Mg(9), one Al(2), and two equivalent Al(5) atoms.

Mg16Al12Sn is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to one Mg(2), two equivalent Mg(6), two equivalent Al(3), two equivalent Al(4), two equivalent Al(7), and one Sn(1) atom. The Mg(1)-Mg(2) bond length is 3.13 Å. Both Mg(1)-Mg(6) bond lengths are 3.07 Å. Both Mg(1)-Al(3) bond lengths are 3.08 Å. Both Mg(1)-Al(4) bond lengths are 3.09 Å. Both Mg(1)-Al(7) bond lengths are 3.10 Å. The Mg(1)-Sn(1) bond length is 3.10 Å. In the second Mg site, Mg(2) is bonded in a 16-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(8), one Al(1), one Al(2), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(6), and two equivalent Al(7) atoms. The Mg(2)-Mg(3) bond length is 3.13 Å. Both Mg(2)-Mg(8) bond lengths are 3.18 Å. The Mg(2)-Al(1) bond length is 3.24 Å. The Mg(2)-Al(2) bond length is 3.10 Å. Both Mg(2)-Al(3) bond lengths are 3.17 Å. Both Mg(2)-Al(4) bond lengths are 3.21 Å. Both Mg(2)-Al(5) bond lengths are 3.18 Å. Both Mg(2)-Al(6) bond lengths are 3.22 Å. Both Mg(2)-Al(7) bond lengths are 3.21 Å. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(7), two equivalent Al(3), two equivalent Al(5), two equivalent Al(6), and one Sn(1) atom. The Mg(3)-Mg(4) bond length is 3.05 Å. Both Mg(3)-Mg(7) bond lengths are 3.05 Å. Both Mg(3)-Al(3) bond lengths are 3.08 Å. Both Mg(3)-Al(5) bond lengths are 3.12 Å. Both Mg(3)-Al(6) bond lengths are 3.11 Å. The Mg(3)-Sn(1) bond length is 3.45 Å. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to one Mg(3), two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(6), one Al(1), two equivalent Al(3), and two equivalent Al(4) atoms. Both Mg(4)-Mg(10) bond lengths are 3.17 Å. Both Mg(4)-Mg(5) bond lengths are 3.13 Å. Both Mg(4)-Mg(6) bond lengths are 3.12 Å. The Mg(4)-Al(1) bond length is 2.91 Å. Both Mg(4)-Al(3) bond lengths are 3.15 Å. Both Mg(4)-Al(4) bond lengths are 2.97 Å. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(2), one Al(3), one Al(6), one Al(7), and one Sn(1) atom. The Mg(5)-Mg(10) bond length is 3.19 Å. The Mg(5)-Mg(6) bond length is 3.17 Å. The Mg(5)-Mg(7) bond length is 3.25 Å. The Mg(5)-Mg(8) bond length is 3.06 Å. The Mg(5)-Mg(9) bond length is 3.15 Å. The Mg(5)-Al(1) bond length is 3.10 Å. The Mg(5)-Al(2) bond length is 3.24 Å. The Mg(5)-Al(3) bond length is 2.90 Å. The Mg(5)-Al(6) bond length is 2.98 Å. The Mg(5)-Al(7) bond length is 2.99 Å. The Mg(5)-Sn(1) bond length is 3.16 Å. In the sixth Mg site, Mg(6) is bonded in a 12-coordinate geometry to one Mg(1), one Mg(4), one Mg(5), one Mg(7), one Mg(9), two equivalent Mg(10), one Al(1), one Al(4), one Al(5), one Al(6), and one Al(7) atom. The Mg(6)-Mg(7) bond length is 3.13 Å. The Mg(6)-Mg(9) bond length is 3.14 Å. There is one shorter (3.11 Å) and one longer (3.18 Å) Mg(6)-Mg(10) bond length. The Mg(6)-Al(1) bond length is 2.98 Å. The Mg(6)-Al(4) bond length is 3.16 Å. The Mg(6)-Al(5) bond length is 2.95 Å. The Mg(6)-Al(6) bond length is 2.90 Å. The Mg(6)-Al(7) bond length is 3.22 Å. In the seventh Mg site, Mg(7) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(3), one Mg(5), one Mg(6), two equivalent Mg(9), one Al(2), one Al(4), one Al(5), one Al(6), one Al(7), and one Sn(1) atom. The Mg(7)-Mg(10) bond length is 3.17 Å. Both Mg(7)-Mg(9) bond lengths are 3.15 Å. The Mg(7)-Al(2) bond length is 3.01 Å. The Mg(7)-Al(4) bond length is 2.97 Å. The Mg(7)-Al(5) bond length is 3.24 Å. The Mg(7)-Al(6) bond length is 3.17 Å. The Mg(7)-Al(7) bond length is 2.90 Å. The Mg(7)-Sn(1) bond length is 3.12 Å. In the eighth Mg site, Mg(8) is bonded in a 10-coordinate geometry to one Mg(10), one Mg(2), one Mg(5), one Mg(9), one Al(1), one Al(2), one Al(4), one Al(5), one Al(6), and one Al(7) atom. The Mg(8)-Mg(10) bond length is 3.05 Å. The Mg(8)-Mg(9) bond length is 3.04 Å. The Mg(8)-Al(1) bond length is 3.14 Å. The Mg(8)-Al(2) bond length is 3.06 Å. The Mg(8)-Al(4) bond length is 3.12 Å. The Mg(8)-Al(5) bond length is 3.07 Å. The Mg(8)-Al(6) bond length is 3.11 Å. The Mg(8)-Al(7) bond length is 3.11 Å. In the ninth Mg site, Mg(9) is bonded in a 12-coordinate geometry to one Mg(10), one Mg(5), one Mg(6), one Mg(8), two equivalent Mg(7), one Al(3), one Al(4), one Al(5), two equivalent Al(7), and one Sn(1) atom. The Mg(9)-Mg(10) bond length is 3.14 Å. The Mg(9)-Al(3) bond length is 3.04 Å. The Mg(9)-Al(4) bond length is 3.21 Å. The Mg(9)-Al(5) bond length is 2.94 Å. There is one shorter (3.00 Å) and one longer (3.18 Å) Mg(9)-Al(7) bond length. The Mg(9)-Sn(1) bond length is 3.13 Å. In the tenth Mg site, Mg(10) is bonded in a 12-coordinate geometry to one Mg(4), one Mg(5), one Mg(7), one Mg(8), one Mg(9), two equivalent Mg(6), one Al(3), one Al(4), one Al(5), and two equivalent Al(6) atoms. The Mg(10)-Al(3) bond length is 2.96 Å. The Mg(10)-Al(4) bond length is 2.92 Å. The Mg(10)-Al(5) bond length is 3.08 Å. There is one shorter (2.99 Å) and one longer (3.12 Å) Mg(10)-Al(6) bond length. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(8), one Al(2), and two equivalent Al(5) atoms. The Al(1)-Al(2) bond length is 2.68 Å. Both Al(1)-Al(5) bond lengths are 2.74 Å. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to one Mg(2), two equivalent Mg(5), two equivalent Mg(7), two equivalent Mg(8), one Al(1), two equivalent Al(4), and one Sn(1) atom. Both Al(2)-Al(4) bond lengths are 2.72 Å. The Al(2)-Sn(1) bond length is 2.92 Å. In the third Al site, Al(3) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(9), one Al(3), one Al(6), and one Al(7) atom. The Al(3)-Al(3) bond length is 2.72 Å. The Al(3)-Al(6) bond length is 2.75 Å. The Al(3)-Al(7) bond length is 2.74 Å. In the fourth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mg(10), one Mg(2), one Mg(3), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(1), one Al(5), one Al(6), and one Sn(1) atom. The Al(5)-Al(5) bond length is 2.81 Å. The Al(5)-Al(6) bond length is 2.67 Å. The Al(5)-Sn(1) bond length is 3.02 Å. In the fifth Al site, Al(6) is bonded in a 11-coordinate geometry to one Mg(2), one Mg(3), one Mg(5), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(10), one Al(3), one Al(5), and one Al(7) atom. The Al(6)-Al(7) bond length is 2.78 Å. In the sixth Al site, Al(7) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(2), one Mg(5), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(9), one Al(3), one Al(4), and one Al(6) atom. The Al(7)-Al(4) bond length is 2.70 Å. In the seventh Al site, Al(4) is bonded in a 11-coordinate geometry to one Mg(1), one Mg(10), one Mg(2), one Mg(4), one Mg(6), one Mg(7), one Mg(8), one Mg(9), one Al(2), one Al(4), and one Al(7) atom. The Al(4)-Al(4) bond length is 2.75 Å. Sn(1) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(5), two equivalent Mg(7), two equivalent Mg(9), one Al(2), and two equivalent Al(5) atoms.

[CIF] data_Mg16Al12Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.094 _cell_length_b 9.094 _cell_length_c 9.101 _cell_angle_alpha 70.908 _cell_angle_beta 70.908 _cell_angle_gamma 109.295 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg16Al12Sn _chemical_formula_sum 'Mg16 Al12 Sn1' _cell_volume 585.949 _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 0.341 0.341 0.666 1.0 Mg Mg1 1 1.000 1.000 0.001 1.0 Mg Mg2 1 0.999 0.999 0.345 1.0 Mg Mg3 1 0.313 0.313 0.289 1.0 Mg Mg4 1 0.397 0.678 0.003 1.0 Mg Mg5 1 0.286 0.598 0.400 1.0 Mg Mg6 1 0.686 0.005 0.600 1.0 Mg Mg7 1 0.653 0.004 0.995 1.0 Mg Mg8 1 0.320 0.712 0.683 1.0 Mg Mg9 1 0.999 0.401 0.317 1.0 Mg Mg10 1 0.401 0.999 0.317 1.0 Mg Mg11 1 0.712 0.320 0.683 1.0 Mg Mg12 1 0.004 0.653 0.995 1.0 Mg Mg13 1 0.005 0.686 0.600 1.0 Mg Mg14 1 0.598 0.286 0.400 1.0 Mg Mg15 1 0.678 0.397 0.003 1.0 Al Al16 1 0.633 0.633 0.176 1.0 Al Al17 1 0.824 0.824 0.819 1.0 Al Al18 1 0.177 0.360 0.008 1.0 Al Al19 1 0.002 0.187 0.633 1.0 Al Al20 1 0.634 0.824 0.355 1.0 Al Al21 1 0.810 0.180 0.188 1.0 Al Al22 1 0.997 0.366 0.818 1.0 Al Al23 1 0.366 0.997 0.818 1.0 Al Al24 1 0.180 0.810 0.188 1.0 Al Al25 1 0.824 0.634 0.355 1.0 Al Al26 1 0.187 0.002 0.633 1.0 Al Al27 1 0.360 0.177 0.008 1.0 Sn Sn28 1 0.617 0.617 0.701 1.0 [/CIF]

SmHg2

C2/m

monoclinic

SmHg2 crystallizes in the monoclinic C2/m space group. Sm(1) is bonded to eight equivalent Hg(1) atoms to form SmHg8 hexagonal bipyramids that share corners with eight equivalent Hg(1)Sm4Hg4 hexagonal bipyramids, edges with twelve equivalent Sm(1)Hg8 hexagonal bipyramids, and edges with twelve equivalent Hg(1)Sm4Hg4 hexagonal bipyramids. Hg(1) is bonded to four equivalent Sm(1) and four equivalent Hg(1) atoms to form distorted HgSm4Hg4 hexagonal bipyramids that share corners with four equivalent Sm(1)Hg8 hexagonal bipyramids, corners with four equivalent Hg(1)Sm4Hg4 hexagonal bipyramids, edges with six equivalent Sm(1)Hg8 hexagonal bipyramids, and edges with eighteen equivalent Hg(1)Sm4Hg4 hexagonal bipyramids.

SmHg2 crystallizes in the monoclinic C2/m space group. Sm(1) is bonded to eight equivalent Hg(1) atoms to form SmHg8 hexagonal bipyramids that share corners with eight equivalent Hg(1)Sm4Hg4 hexagonal bipyramids, edges with twelve equivalent Sm(1)Hg8 hexagonal bipyramids, and edges with twelve equivalent Hg(1)Sm4Hg4 hexagonal bipyramids. There are a spread of Sm(1)-Hg(1) bond distances ranging from 3.12-3.14 Å. Hg(1) is bonded to four equivalent Sm(1) and four equivalent Hg(1) atoms to form distorted HgSm4Hg4 hexagonal bipyramids that share corners with four equivalent Sm(1)Hg8 hexagonal bipyramids, corners with four equivalent Hg(1)Sm4Hg4 hexagonal bipyramids, edges with six equivalent Sm(1)Hg8 hexagonal bipyramids, and edges with eighteen equivalent Hg(1)Sm4Hg4 hexagonal bipyramids. There is one shorter (2.98 Å) and three longer (3.13 Å) Hg(1)-Hg(1) bond lengths.

[CIF] data_SmHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.303 _cell_length_b 4.441 _cell_length_c 5.425 _cell_angle_alpha 127.646 _cell_angle_beta 90.000 _cell_angle_gamma 103.550 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmHg2 _chemical_formula_sum 'Sm1 Hg2' _cell_volume 78.410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.000 0.000 0.000 1.0 Hg Hg1 1 0.340 0.323 0.661 1.0 Hg Hg2 1 0.660 0.677 0.339 1.0 [/CIF]

K2NaAlCl6

Fm-3m

cubic

K2NaAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent Cl(1) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Al(1)Cl6 octahedra. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Al(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent Cl(1) atoms to form AlCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Al(1) atom.

K2NaAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent Cl(1) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, faces with four equivalent Na(1)Cl6 octahedra, and faces with four equivalent Al(1)Cl6 octahedra. All K(1)-Cl(1) bond lengths are 3.60 Å. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent Al(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Na(1)-Cl(1) bond lengths are 2.74 Å. Al(1) is bonded to six equivalent Cl(1) atoms to form AlCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Al(1)-Cl(1) bond lengths are 2.34 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and one Al(1) atom.

[CIF] data_K2NaAlCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.192 _cell_length_b 7.192 _cell_length_c 7.192 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NaAlCl6 _chemical_formula_sum 'K2 Na1 Al1 Cl6' _cell_volume 263.062 _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 Na Na2 1 0.500 0.500 0.500 1.0 Al Al3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.770 0.230 0.230 1.0 Cl Cl5 1 0.230 0.230 0.770 1.0 Cl Cl6 1 0.230 0.770 0.770 1.0 Cl Cl7 1 0.230 0.770 0.230 1.0 Cl Cl8 1 0.770 0.230 0.770 1.0 Cl Cl9 1 0.770 0.770 0.230 1.0 [/CIF]

MnBO3

Pm-3m

cubic

MnBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mn(1) is bonded to twelve equivalent O(1) atoms to form MnO12 cuboctahedra that share corners with twelve equivalent Mn(1)O12 cuboctahedra, faces with six equivalent Mn(1)O12 cuboctahedra, and faces with eight equivalent B(1)O6 octahedra. B(1) is bonded to six equivalent O(1) atoms to form BO6 octahedra that share corners with six equivalent B(1)O6 octahedra and faces with eight equivalent Mn(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Mn(1) and two equivalent B(1) atoms.

MnBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mn(1) is bonded to twelve equivalent O(1) atoms to form MnO12 cuboctahedra that share corners with twelve equivalent Mn(1)O12 cuboctahedra, faces with six equivalent Mn(1)O12 cuboctahedra, and faces with eight equivalent B(1)O6 octahedra. All Mn(1)-O(1) bond lengths are 2.40 Å. B(1) is bonded to six equivalent O(1) atoms to form BO6 octahedra that share corners with six equivalent B(1)O6 octahedra and faces with eight equivalent Mn(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All B(1)-O(1) bond lengths are 1.70 Å. O(1) is bonded in a distorted linear geometry to four equivalent Mn(1) and two equivalent B(1) atoms.

[CIF] data_MnBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.397 _cell_length_b 3.397 _cell_length_c 3.397 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBO3 _chemical_formula_sum 'Mn1 B1 O3' _cell_volume 39.208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.000 1.0 B B1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

Na2NiO2

I4/mmm

tetragonal

Na2NiO2 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. Ni(1) is bonded in a linear geometry to two equivalent O(1) atoms. O(1) is bonded in a 5-coordinate geometry to four equivalent Na(1) and one Ni(1) atom.

Na2NiO2 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. All Na(1)-O(1) bond lengths are 2.35 Å. Ni(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Ni(1)-O(1) bond lengths are 1.73 Å. O(1) is bonded in a 5-coordinate geometry to four equivalent Na(1) and one Ni(1) atom.

[CIF] data_Na2NiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.375 _cell_length_b 4.375 _cell_length_c 6.023 _cell_angle_alpha 111.280 _cell_angle_beta 111.280 _cell_angle_gamma 90.010 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2NiO2 _chemical_formula_sum 'Na2 Ni1 O2' _cell_volume 98.951 _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 0.750 0.250 0.500 1.0 Na Na1 1 0.250 0.750 0.500 1.0 Ni Ni2 1 0.500 0.500 1.000 1.0 O O3 1 0.333 0.333 0.666 1.0 O O4 1 0.667 0.667 0.334 1.0 [/CIF]

MgEu2Se4

I-42d

tetragonal

MgEu2Se4 crystallizes in the tetragonal I-42d space group. Mg(1) is bonded in a square co-planar geometry to four equivalent Se(1) atoms. Eu(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Se(1) is bonded to one Mg(1) and four equivalent Eu(1) atoms to form a mixture of distorted face, corner, and edge-sharing SeEu4Mg trigonal bipyramids.

MgEu2Se4 crystallizes in the tetragonal I-42d space group. Mg(1) is bonded in a square co-planar geometry to four equivalent Se(1) atoms. All Mg(1)-Se(1) bond lengths are 2.71 Å. Eu(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. There are a spread of Eu(1)-Se(1) bond distances ranging from 2.95-3.23 Å. Se(1) is bonded to one Mg(1) and four equivalent Eu(1) atoms to form a mixture of distorted face, corner, and edge-sharing SeEu4Mg trigonal bipyramids.

[CIF] data_Eu2MgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.717 _cell_length_b 7.717 _cell_length_c 7.717 _cell_angle_alpha 112.319 _cell_angle_beta 112.319 _cell_angle_gamma 103.914 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2MgSe4 _chemical_formula_sum 'Eu4 Mg2 Se8' _cell_volume 351.258 _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 Eu Eu0 1 0.875 0.750 0.375 1.0 Eu Eu1 1 0.500 0.125 0.875 1.0 Eu Eu2 1 0.375 0.500 0.625 1.0 Eu Eu3 1 0.250 0.625 0.125 1.0 Mg Mg4 1 0.000 0.000 0.000 1.0 Mg Mg5 1 0.750 0.250 0.500 1.0 Se Se6 1 0.510 0.386 0.277 1.0 Se Se7 1 0.767 0.490 0.876 1.0 Se Se8 1 0.109 0.233 0.723 1.0 Se Se9 1 0.614 0.891 0.124 1.0 Se Se10 1 0.240 0.017 0.376 1.0 Se Se11 1 0.983 0.359 0.223 1.0 Se Se12 1 0.641 0.864 0.624 1.0 Se Se13 1 0.136 0.760 0.777 1.0 [/CIF]

Yb5In2Sb6

Pbam

orthorhombic

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 9-coordinate geometry to two equivalent In(1), one Sb(2), two equivalent Sb(3), and four equivalent Sb(1) atoms. In the second Yb site, Yb(2) is bonded to two equivalent Sb(2) and four equivalent Sb(3) atoms to form a mixture of distorted edge, face, and corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles range from 25-51°. In the third Yb site, Yb(3) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form a mixture of edge and corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. In(1) is bonded in a 4-coordinate geometry to two equivalent Yb(1), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Yb(3), four equivalent Yb(1), one In(1), and one Sb(1) atom. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Yb(1), one Yb(3), two equivalent Yb(2), and two equivalent In(1) atoms. In the third Sb site, Sb(3) is bonded to two equivalent Yb(1), four equivalent Yb(2), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing SbYb6In pentagonal bipyramids.

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 9-coordinate geometry to two equivalent In(1), one Sb(2), two equivalent Sb(3), and four equivalent Sb(1) atoms. Both Yb(1)-In(1) bond lengths are 3.59 Å. The Yb(1)-Sb(2) bond length is 3.21 Å. Both Yb(1)-Sb(3) bond lengths are 3.23 Å. There are two shorter (3.25 Å) and two longer (3.57 Å) Yb(1)-Sb(1) bond lengths. In the second Yb site, Yb(2) is bonded to two equivalent Sb(2) and four equivalent Sb(3) atoms to form a mixture of distorted edge, face, and corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles range from 25-51°. There is one shorter (3.19 Å) and one longer (3.21 Å) Yb(2)-Sb(2) bond length. There are two shorter (3.23 Å) and two longer (3.24 Å) Yb(2)-Sb(3) bond lengths. In the third Yb site, Yb(3) is bonded to two equivalent Sb(2) and four equivalent Sb(1) atoms to form a mixture of edge and corner-sharing YbSb6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. Both Yb(3)-Sb(2) bond lengths are 3.17 Å. All Yb(3)-Sb(1) bond lengths are 3.18 Å. In(1) is bonded in a 4-coordinate geometry to two equivalent Yb(1), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms. The In(1)-Sb(1) bond length is 2.94 Å. The In(1)-Sb(3) bond length is 2.83 Å. Both In(1)-Sb(2) bond lengths are 2.83 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Yb(3), four equivalent Yb(1), one In(1), and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 2.90 Å. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Yb(1), one Yb(3), two equivalent Yb(2), and two equivalent In(1) atoms. In the third Sb site, Sb(3) is bonded to two equivalent Yb(1), four equivalent Yb(2), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing SbYb6In pentagonal bipyramids.

[CIF] data_Yb5(InSb3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.507 _cell_length_b 7.398 _cell_length_c 23.033 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb5(InSb3)2 _chemical_formula_sum 'Yb10 In4 Sb12' _cell_volume 767.960 _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 Yb Yb0 1 0.500 0.046 0.909 1.0 Yb Yb1 1 0.500 0.546 0.591 1.0 Yb Yb2 1 0.500 0.954 0.091 1.0 Yb Yb3 1 0.500 0.231 0.744 1.0 Yb Yb4 1 0.500 0.454 0.409 1.0 Yb Yb5 1 0.500 0.500 0.000 1.0 Yb Yb6 1 0.500 0.269 0.244 1.0 Yb Yb7 1 0.500 0.769 0.256 1.0 Yb Yb8 1 0.500 0.731 0.756 1.0 Yb Yb9 1 0.500 0.000 0.500 1.0 In In10 1 0.000 0.320 0.120 1.0 In In11 1 0.000 0.680 0.880 1.0 In In12 1 0.000 0.820 0.380 1.0 In In13 1 0.000 0.180 0.620 1.0 Sb Sb14 1 0.000 0.696 0.501 1.0 Sb Sb15 1 0.500 0.045 0.363 1.0 Sb Sb16 1 0.000 0.005 0.190 1.0 Sb Sb17 1 0.000 0.505 0.310 1.0 Sb Sb18 1 0.000 0.995 0.810 1.0 Sb Sb19 1 0.000 0.495 0.690 1.0 Sb Sb20 1 0.500 0.455 0.863 1.0 Sb Sb21 1 0.000 0.196 0.999 1.0 Sb Sb22 1 0.500 0.545 0.137 1.0 Sb Sb23 1 0.000 0.304 0.499 1.0 Sb Sb24 1 0.000 0.804 0.001 1.0 Sb Sb25 1 0.500 0.955 0.637 1.0 [/CIF]

La2Cu2I

P6_3/mmc

hexagonal

La2Cu2I crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded in a 9-coordinate geometry to six equivalent Cu(1) and three equivalent I(1) atoms. Cu(1) is bonded in a 9-coordinate geometry to six equivalent La(1) and three equivalent Cu(1) atoms. I(1) is bonded in a 6-coordinate geometry to six equivalent La(1) atoms.

La2Cu2I crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded in a 9-coordinate geometry to six equivalent Cu(1) and three equivalent I(1) atoms. There are three shorter (3.04 Å) and three longer (3.06 Å) La(1)-Cu(1) bond lengths. All La(1)-I(1) bond lengths are 3.56 Å. Cu(1) is bonded in a 9-coordinate geometry to six equivalent La(1) and three equivalent Cu(1) atoms. All Cu(1)-Cu(1) bond lengths are 2.48 Å. I(1) is bonded in a 6-coordinate geometry to six equivalent La(1) atoms.

[CIF] data_La2Cu2I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.295 _cell_length_b 4.295 _cell_length_c 17.335 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Cu2I _chemical_formula_sum 'La4 Cu4 I2' _cell_volume 276.944 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.103 1.0 La La1 1 0.000 0.000 0.897 1.0 La La2 1 0.000 0.000 0.603 1.0 La La3 1 0.000 0.000 0.397 1.0 Cu Cu4 1 0.333 0.667 0.501 1.0 Cu Cu5 1 0.667 0.333 0.499 1.0 Cu Cu6 1 0.667 0.333 0.001 1.0 Cu Cu7 1 0.333 0.667 0.999 1.0 I I8 1 0.333 0.667 0.250 1.0 I I9 1 0.667 0.333 0.750 1.0 [/CIF]

KMgMn16O32

P1

triclinic

KMgMn16O32 crystallizes in the triclinic P1 space group. K(1) is bonded in a 8-coordinate geometry to one Mg(1), one O(11), one O(14), one O(25), one O(26), one O(31), one O(32), and one O(9) atom. Mg(1) is bonded to one K(1), one O(16), one O(27), one O(28), one O(29), and one O(30) atom to form distorted MgKO5 square pyramids that share a cornercorner with one Mn(13)O6 octahedra, a cornercorner with one Mn(14)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(9)O6 octahedra, and a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. There are sixteen inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(22), one O(25), one O(26), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Mn site, Mn(2) is bonded to one O(11), one O(21), one O(25), one O(26), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Mn site, Mn(3) is bonded to one O(15), one O(23), one O(27), one O(28), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(15)O6 octahedra, a cornercorner with one Mn(16)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mg(1)KO5 square pyramids, an edgeedge with one Mn(13)O6 octahedra, an edgeedge with one Mn(14)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth Mn site, Mn(4) is bonded to one O(16), one O(24), one O(27), one O(28), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(15)O6 octahedra, a cornercorner with one Mn(16)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, an edgeedge with one Mn(13)O6 octahedra, an edgeedge with one Mn(14)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and a faceface with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 49-52°. In the fifth Mn site, Mn(5) is bonded to one O(19), one O(3), one O(31), one O(32), one O(4), and one O(9) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(20), one O(3), one O(31), one O(32), and one O(4) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(14), one O(18), one O(2), one O(29), and one O(30) atom to form MnO6 octahedra that share a cornercorner with one Mn(11)O6 octahedra, a cornercorner with one Mn(12)O6 octahedra, a cornercorner with one Mn(13)O6 octahedra, a cornercorner with one Mn(14)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(9)O6 octahedra, edges with two equivalent Mn(8)O6 octahedra, and an edgeedge with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 52-53°. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(13), one O(17), one O(2), one O(29), and one O(30) atom to form MnO6 octahedra that share a cornercorner with one Mn(11)O6 octahedra, a cornercorner with one Mn(12)O6 octahedra, a cornercorner with one Mn(13)O6 octahedra, a cornercorner with one Mn(14)O6 octahedra, corners with two equivalent Mg(1)KO5 square pyramids, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the ninth Mn site, Mn(9) is bonded to one O(15), one O(16), one O(17), one O(18), one O(29), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and an edgeedge with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 49-53°. In the tenth Mn site, Mn(10) is bonded to one O(15), one O(16), one O(17), one O(18), one O(30), and one O(4) atom to form MnO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(9)O6 octahedra, and an edgeedge with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 49-53°. In the eleventh Mn site, Mn(11) is bonded to one O(13), one O(14), one O(19), one O(20), one O(31), and one O(7) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the twelfth Mn site, Mn(12) is bonded to one O(13), one O(14), one O(19), one O(20), one O(32), and one O(8) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the thirteenth Mn site, Mn(13) is bonded to one O(1), one O(11), one O(12), one O(23), one O(24), and one O(27) atom to form MnO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, a cornercorner with one Mg(1)KO5 square pyramid, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(14)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourteenth Mn site, Mn(14) is bonded to one O(11), one O(12), one O(2), one O(23), one O(24), and one O(28) atom to form MnO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, a cornercorner with one Mg(1)KO5 square pyramid, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(13)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fifteenth Mn site, Mn(15) is bonded to one O(10), one O(21), one O(22), one O(25), one O(5), and one O(9) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the sixteenth Mn site, Mn(16) is bonded to one O(10), one O(21), one O(22), one O(26), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(13), one Mn(7), and one Mn(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(14), one Mn(7), and one Mn(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(9) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(10), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(15), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(16), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(11), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(12), and one Mn(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one K(1), one Mn(15), one Mn(16), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(15), one Mn(16), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(13), one Mn(14), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(1), one Mn(13), and one Mn(14) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(11), one Mn(12), and one Mn(7) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Mn(10), one Mn(3), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a trigonal pyramidal geometry to one Mg(1), one Mn(10), one Mn(4), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(8), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(6) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal non-coplanar geometry to one Mn(15), one Mn(16), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(15), and one Mn(16) atom. In the twenty-third O site, O(23) is bonded in a trigonal non-coplanar geometry to one Mn(13), one Mn(14), and one Mn(3) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal non-coplanar geometry to one Mn(13), one Mn(14), and one Mn(4) atom. In the twenty-fifth O site, O(25) is bonded to one K(1), one Mn(1), one Mn(15), and one Mn(2) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, and an edgeedge with one O(26)KMn3 trigonal pyramid. In the twenty-sixth O site, O(26) is bonded to one K(1), one Mn(1), one Mn(16), and one Mn(2) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, and an edgeedge with one O(25)KMn3 trigonal pyramid. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(13), one Mn(3), and one Mn(4) atom. In the twenty-eighth O site, O(28) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(14), one Mn(3), and one Mn(4) atom. In the twenty-ninth O site, O(29) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(7), one Mn(8), and one Mn(9) atom. In the thirtieth O site, O(30) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(10), one Mn(7), and one Mn(8) atom. In the thirty-first O site, O(31) is bonded to one K(1), one Mn(11), one Mn(5), and one Mn(6) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, and an edgeedge with one O(32)KMn3 trigonal pyramid. In the thirty-second O site, O(32) is bonded to one K(1), one Mn(12), one Mn(5), and one Mn(6) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, and an edgeedge with one O(31)KMn3 trigonal pyramid.

KMgMn16O32 crystallizes in the triclinic P1 space group. K(1) is bonded in a 8-coordinate geometry to one Mg(1), one O(11), one O(14), one O(25), one O(26), one O(31), one O(32), and one O(9) atom. The K(1)-Mg(1) bond length is 2.69 Å. The K(1)-O(11) bond length is 3.01 Å. The K(1)-O(14) bond length is 3.15 Å. The K(1)-O(25) bond length is 2.55 Å. The K(1)-O(26) bond length is 2.54 Å. The K(1)-O(31) bond length is 2.58 Å. The K(1)-O(32) bond length is 2.57 Å. The K(1)-O(9) bond length is 2.86 Å. Mg(1) is bonded to one K(1), one O(16), one O(27), one O(28), one O(29), and one O(30) atom to form distorted MgKO5 square pyramids that share a cornercorner with one Mn(13)O6 octahedra, a cornercorner with one Mn(14)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(9)O6 octahedra, and a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. The Mg(1)-O(16) bond length is 1.99 Å. The Mg(1)-O(27) bond length is 2.05 Å. The Mg(1)-O(28) bond length is 2.06 Å. The Mg(1)-O(29) bond length is 2.03 Å. The Mg(1)-O(30) bond length is 2.03 Å. There are sixteen inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(22), one O(25), one O(26), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Mn(1)-O(12) bond length is 1.95 Å. The Mn(1)-O(22) bond length is 1.98 Å. The Mn(1)-O(25) bond length is 1.94 Å. The Mn(1)-O(26) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.93 Å. The Mn(1)-O(8) bond length is 1.93 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(21), one O(25), one O(26), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Mn(2)-O(11) bond length is 1.97 Å. The Mn(2)-O(21) bond length is 1.97 Å. The Mn(2)-O(25) bond length is 1.96 Å. The Mn(2)-O(26) bond length is 1.96 Å. The Mn(2)-O(7) bond length is 1.91 Å. The Mn(2)-O(8) bond length is 1.91 Å. In the third Mn site, Mn(3) is bonded to one O(15), one O(23), one O(27), one O(28), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(15)O6 octahedra, a cornercorner with one Mn(16)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mg(1)KO5 square pyramids, an edgeedge with one Mn(13)O6 octahedra, an edgeedge with one Mn(14)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Mn(3)-O(15) bond length is 1.93 Å. The Mn(3)-O(23) bond length is 1.94 Å. The Mn(3)-O(27) bond length is 2.06 Å. The Mn(3)-O(28) bond length is 2.07 Å. The Mn(3)-O(5) bond length is 2.04 Å. The Mn(3)-O(6) bond length is 2.03 Å. In the fourth Mn site, Mn(4) is bonded to one O(16), one O(24), one O(27), one O(28), one O(5), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(15)O6 octahedra, a cornercorner with one Mn(16)O6 octahedra, a cornercorner with one Mn(9)O6 octahedra, an edgeedge with one Mn(13)O6 octahedra, an edgeedge with one Mn(14)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and a faceface with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 49-52°. The Mn(4)-O(16) bond length is 2.11 Å. The Mn(4)-O(24) bond length is 1.91 Å. The Mn(4)-O(27) bond length is 1.99 Å. The Mn(4)-O(28) bond length is 1.99 Å. The Mn(4)-O(5) bond length is 1.87 Å. The Mn(4)-O(6) bond length is 1.88 Å. In the fifth Mn site, Mn(5) is bonded to one O(19), one O(3), one O(31), one O(32), one O(4), and one O(9) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Mn(5)-O(19) bond length is 1.95 Å. The Mn(5)-O(3) bond length is 1.92 Å. The Mn(5)-O(31) bond length is 1.98 Å. The Mn(5)-O(32) bond length is 1.98 Å. The Mn(5)-O(4) bond length is 1.92 Å. The Mn(5)-O(9) bond length is 1.96 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(20), one O(3), one O(31), one O(32), and one O(4) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Mn(6)-O(10) bond length is 1.94 Å. The Mn(6)-O(20) bond length is 1.96 Å. The Mn(6)-O(3) bond length is 1.93 Å. The Mn(6)-O(31) bond length is 1.96 Å. The Mn(6)-O(32) bond length is 1.96 Å. The Mn(6)-O(4) bond length is 1.93 Å. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(14), one O(18), one O(2), one O(29), and one O(30) atom to form MnO6 octahedra that share a cornercorner with one Mn(11)O6 octahedra, a cornercorner with one Mn(12)O6 octahedra, a cornercorner with one Mn(13)O6 octahedra, a cornercorner with one Mn(14)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(9)O6 octahedra, edges with two equivalent Mn(8)O6 octahedra, and an edgeedge with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The Mn(7)-O(1) bond length is 1.89 Å. The Mn(7)-O(14) bond length is 2.01 Å. The Mn(7)-O(18) bond length is 2.00 Å. The Mn(7)-O(2) bond length is 1.89 Å. The Mn(7)-O(29) bond length is 2.00 Å. The Mn(7)-O(30) bond length is 1.99 Å. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(13), one O(17), one O(2), one O(29), and one O(30) atom to form MnO6 octahedra that share a cornercorner with one Mn(11)O6 octahedra, a cornercorner with one Mn(12)O6 octahedra, a cornercorner with one Mn(13)O6 octahedra, a cornercorner with one Mn(14)O6 octahedra, corners with two equivalent Mg(1)KO5 square pyramids, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Mn(8)-O(1) bond length is 1.98 Å. The Mn(8)-O(13) bond length is 1.95 Å. The Mn(8)-O(17) bond length is 2.00 Å. The Mn(8)-O(2) bond length is 1.97 Å. The Mn(8)-O(29) bond length is 2.08 Å. The Mn(8)-O(30) bond length is 2.10 Å. In the ninth Mn site, Mn(9) is bonded to one O(15), one O(16), one O(17), one O(18), one O(29), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and an edgeedge with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 49-53°. The Mn(9)-O(15) bond length is 1.92 Å. The Mn(9)-O(16) bond length is 1.97 Å. The Mn(9)-O(17) bond length is 1.93 Å. The Mn(9)-O(18) bond length is 1.96 Å. The Mn(9)-O(29) bond length is 2.01 Å. The Mn(9)-O(3) bond length is 1.92 Å. In the tenth Mn site, Mn(10) is bonded to one O(15), one O(16), one O(17), one O(18), one O(30), and one O(4) atom to form MnO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(9)O6 octahedra, and an edgeedge with one Mg(1)KO5 square pyramid. The corner-sharing octahedral tilt angles range from 49-53°. The Mn(10)-O(15) bond length is 1.92 Å. The Mn(10)-O(16) bond length is 1.97 Å. The Mn(10)-O(17) bond length is 1.93 Å. The Mn(10)-O(18) bond length is 1.96 Å. The Mn(10)-O(30) bond length is 2.01 Å. The Mn(10)-O(4) bond length is 1.92 Å. In the eleventh Mn site, Mn(11) is bonded to one O(13), one O(14), one O(19), one O(20), one O(31), and one O(7) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Mn(11)-O(13) bond length is 1.94 Å. The Mn(11)-O(14) bond length is 1.96 Å. The Mn(11)-O(19) bond length is 1.96 Å. The Mn(11)-O(20) bond length is 1.95 Å. The Mn(11)-O(31) bond length is 1.97 Å. The Mn(11)-O(7) bond length is 1.91 Å. In the twelfth Mn site, Mn(12) is bonded to one O(13), one O(14), one O(19), one O(20), one O(32), and one O(8) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Mn(12)-O(13) bond length is 1.94 Å. The Mn(12)-O(14) bond length is 1.96 Å. The Mn(12)-O(19) bond length is 1.96 Å. The Mn(12)-O(20) bond length is 1.95 Å. The Mn(12)-O(32) bond length is 1.97 Å. The Mn(12)-O(8) bond length is 1.91 Å. In the thirteenth Mn site, Mn(13) is bonded to one O(1), one O(11), one O(12), one O(23), one O(24), and one O(27) atom to form MnO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, a cornercorner with one Mg(1)KO5 square pyramid, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(14)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Mn(13)-O(1) bond length is 1.95 Å. The Mn(13)-O(11) bond length is 1.95 Å. The Mn(13)-O(12) bond length is 1.95 Å. The Mn(13)-O(23) bond length is 1.95 Å. The Mn(13)-O(24) bond length is 1.98 Å. The Mn(13)-O(27) bond length is 2.10 Å. In the fourteenth Mn site, Mn(14) is bonded to one O(11), one O(12), one O(2), one O(23), one O(24), and one O(28) atom to form MnO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, a cornercorner with one Mg(1)KO5 square pyramid, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(13)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Mn(14)-O(11) bond length is 1.95 Å. The Mn(14)-O(12) bond length is 1.95 Å. The Mn(14)-O(2) bond length is 1.96 Å. The Mn(14)-O(23) bond length is 1.95 Å. The Mn(14)-O(24) bond length is 1.98 Å. The Mn(14)-O(28) bond length is 2.10 Å. In the fifteenth Mn site, Mn(15) is bonded to one O(10), one O(21), one O(22), one O(25), one O(5), and one O(9) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Mn(15)-O(10) bond length is 1.94 Å. The Mn(15)-O(21) bond length is 1.96 Å. The Mn(15)-O(22) bond length is 1.96 Å. The Mn(15)-O(25) bond length is 2.00 Å. The Mn(15)-O(5) bond length is 1.90 Å. The Mn(15)-O(9) bond length is 1.95 Å. In the sixteenth Mn site, Mn(16) is bonded to one O(10), one O(21), one O(22), one O(26), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Mn(16)-O(10) bond length is 1.94 Å. The Mn(16)-O(21) bond length is 1.96 Å. The Mn(16)-O(22) bond length is 1.96 Å. The Mn(16)-O(26) bond length is 1.99 Å. The Mn(16)-O(6) bond length is 1.91 Å. The Mn(16)-O(9) bond length is 1.95 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(13), one Mn(7), and one Mn(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(14), one Mn(7), and one Mn(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(9) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(10), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(15), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(16), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(11), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(12), and one Mn(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one K(1), one Mn(15), one Mn(16), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(15), one Mn(16), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(13), one Mn(14), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(1), one Mn(13), and one Mn(14) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(11), one Mn(12), and one Mn(7) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Mn(10), one Mn(3), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a trigonal pyramidal geometry to one Mg(1), one Mn(10), one Mn(4), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(8), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(6) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal non-coplanar geometry to one Mn(15), one Mn(16), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(15), and one Mn(16) atom. In the twenty-third O site, O(23) is bonded in a trigonal non-coplanar geometry to one Mn(13), one Mn(14), and one Mn(3) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal non-coplanar geometry to one Mn(13), one Mn(14), and one Mn(4) atom. In the twenty-fifth O site, O(25) is bonded to one K(1), one Mn(1), one Mn(15), and one Mn(2) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, and an edgeedge with one O(26)KMn3 trigonal pyramid. In the twenty-sixth O site, O(26) is bonded to one K(1), one Mn(1), one Mn(16), and one Mn(2) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, and an edgeedge with one O(25)KMn3 trigonal pyramid. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(13), one Mn(3), and one Mn(4) atom. In the twenty-eighth O site, O(28) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(14), one Mn(3), and one Mn(4) atom. In the twenty-ninth O site, O(29) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(7), one Mn(8), and one Mn(9) atom. In the thirtieth O site, O(30) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(10), one Mn(7), and one Mn(8) atom. In the thirty-first O site, O(31) is bonded to one K(1), one Mn(11), one Mn(5), and one Mn(6) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(32)KMn3 trigonal pyramid, and an edgeedge with one O(32)KMn3 trigonal pyramid. In the thirty-second O site, O(32) is bonded to one K(1), one Mn(12), one Mn(5), and one Mn(6) atom to form distorted OKMn3 trigonal pyramids that share a cornercorner with one Mg(1)KO5 square pyramid, a cornercorner with one O(25)KMn3 trigonal pyramid, a cornercorner with one O(26)KMn3 trigonal pyramid, a cornercorner with one O(31)KMn3 trigonal pyramid, and an edgeedge with one O(31)KMn3 trigonal pyramid.

[CIF] data_KMgMn16O32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.901 _cell_length_b 9.640 _cell_length_c 10.451 _cell_angle_alpha 88.217 _cell_angle_beta 90.001 _cell_angle_gamma 89.936 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgMn16O32 _chemical_formula_sum 'K1 Mg1 Mn16 O32' _cell_volume 594.219 _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 0.001 0.483 0.423 1.0 Mg Mg1 1 0.998 0.531 0.675 1.0 Mn Mn2 1 0.501 0.166 0.348 1.0 Mn Mn3 1 0.000 0.162 0.346 1.0 Mn Mn4 1 0.500 0.356 0.829 1.0 Mn Mn5 1 0.000 0.330 0.848 1.0 Mn Mn6 1 0.000 0.659 0.155 1.0 Mn Mn7 1 0.500 0.655 0.159 1.0 Mn Mn8 1 1.000 0.839 0.647 1.0 Mn Mn9 1 0.500 0.826 0.639 1.0 Mn Mn10 1 0.747 0.682 0.859 1.0 Mn Mn11 1 0.251 0.682 0.859 1.0 Mn Mn12 1 0.750 0.839 0.337 1.0 Mn Mn13 1 0.251 0.839 0.337 1.0 Mn Mn14 1 0.751 0.164 0.652 1.0 Mn Mn15 1 0.250 0.164 0.651 1.0 Mn Mn16 1 0.751 0.324 0.141 1.0 Mn Mn17 1 0.251 0.324 0.140 1.0 O O18 1 0.750 0.962 0.640 1.0 O O19 1 0.250 0.961 0.639 1.0 O O20 1 0.747 0.692 0.043 1.0 O O21 1 0.252 0.691 0.042 1.0 O O22 1 0.751 0.315 0.959 1.0 O O23 1 0.250 0.315 0.958 1.0 O O24 1 0.749 0.036 0.352 1.0 O O25 1 0.252 0.036 0.353 1.0 O O26 1 0.000 0.456 0.151 1.0 O O27 1 0.500 0.455 0.145 1.0 O O28 1 0.000 0.190 0.531 1.0 O O29 1 0.500 0.191 0.533 1.0 O O30 1 0.500 0.806 0.455 1.0 O O31 1 0.000 0.807 0.457 1.0 O O32 1 0.500 0.553 0.860 1.0 O O33 1 0.999 0.548 0.864 1.0 O O34 1 0.499 0.810 0.830 1.0 O O35 1 0.999 0.813 0.838 1.0 O O36 1 0.000 0.850 0.214 1.0 O O37 1 0.500 0.848 0.214 1.0 O O38 1 0.001 0.191 0.158 1.0 O O39 1 0.501 0.191 0.160 1.0 O O40 1 0.500 0.166 0.773 1.0 O O41 1 0.000 0.150 0.779 1.0 O O42 1 0.751 0.296 0.331 1.0 O O43 1 0.250 0.296 0.330 1.0 O O44 1 0.775 0.370 0.709 1.0 O O45 1 0.222 0.370 0.708 1.0 O O46 1 0.769 0.688 0.667 1.0 O O47 1 0.229 0.687 0.667 1.0 O O48 1 0.752 0.646 0.282 1.0 O O49 1 0.249 0.646 0.282 1.0 [/CIF]

(Ta2NCl10)2(N2)3

I4/mmm

tetragonal

(Ta2NCl10)2(N2)3 is Indium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of six ammonia atoms and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta(1) is bonded to one N(1), one Cl(2), and four equivalent Cl(1) atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Ta(1) atom.

(Ta2NCl10)2(N2)3 is Indium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of six ammonia atoms and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta(1) is bonded to one N(1), one Cl(2), and four equivalent Cl(1) atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedra are not tilted. The Ta(1)-N(1) bond length is 2.14 Å. The Ta(1)-Cl(2) bond length is 2.32 Å. All Ta(1)-Cl(1) bond lengths are 2.35 Å. N(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Ta(1) atom.

[CIF] data_TaN2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.541 _cell_length_b 10.541 _cell_length_c 10.541 _cell_angle_alpha 140.030 _cell_angle_beta 140.030 _cell_angle_gamma 57.808 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaN2Cl5 _chemical_formula_sum 'Ta2 N4 Cl10' _cell_volume 479.043 _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 Ta Ta0 1 0.884 0.884 0.000 1.0 Ta Ta1 1 0.116 0.116 0.000 1.0 N N2 1 0.000 0.000 0.000 1.0 N N3 1 0.750 0.250 0.500 1.0 N N4 1 0.250 0.750 0.500 1.0 N N5 1 0.500 0.500 0.000 1.0 Cl Cl6 1 0.127 0.127 0.459 1.0 Cl Cl7 1 0.668 0.668 0.541 1.0 Cl Cl8 1 0.127 0.668 0.000 1.0 Cl Cl9 1 0.668 0.127 0.000 1.0 Cl Cl10 1 0.873 0.873 0.541 1.0 Cl Cl11 1 0.332 0.332 0.459 1.0 Cl Cl12 1 0.873 0.332 0.000 1.0 Cl Cl13 1 0.332 0.873 0.000 1.0 Cl Cl14 1 0.758 0.758 0.000 1.0 Cl Cl15 1 0.242 0.242 0.000 1.0 [/CIF]

Al2FeCo

P4/mmm

tetragonal

Al2FeCo is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. Fe(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. Co(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Co(1) atoms.

Al2FeCo is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. Fe(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. All Fe(1)-Al(1) bond lengths are 2.48 Å. Co(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. All Co(1)-Al(1) bond lengths are 2.45 Å. Al(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Co(1) atoms.

[CIF] data_Al2FeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.857 _cell_length_b 2.857 _cell_length_c 5.658 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2FeCo _chemical_formula_sum 'Al2 Fe1 Co1' _cell_volume 46.190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.000 0.000 0.754 1.0 Al Al1 1 0.000 0.000 0.246 1.0 Fe Fe2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.500 0.500 0.000 1.0 [/CIF]

Sm5Sb3

P6_3/mcm

hexagonal

Sm5Sb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 5-coordinate geometry to five equivalent Sb(1) atoms. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Sm(2) and five equivalent Sm(1) atoms.

Sm5Sb3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 5-coordinate geometry to five equivalent Sb(1) atoms. There are a spread of Sm(1)-Sb(1) bond distances ranging from 3.12-3.45 Å. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. All Sm(2)-Sb(1) bond lengths are 3.28 Å. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Sm(2) and five equivalent Sm(1) atoms.

[CIF] data_Sm5Sb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.201 _cell_length_b 9.202 _cell_length_c 6.436 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.004 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm5Sb3 _chemical_formula_sum 'Sm10 Sb6' _cell_volume 471.921 _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 0.250 0.000 0.250 1.0 Sm Sm1 1 0.750 0.000 0.750 1.0 Sm Sm2 1 1.000 0.250 0.250 1.0 Sm Sm3 1 0.750 0.750 0.250 1.0 Sm Sm4 1 0.250 0.250 0.750 1.0 Sm Sm5 1 1.000 0.750 0.750 1.0 Sm Sm6 1 0.333 0.667 1.000 1.0 Sm Sm7 1 0.667 0.333 0.500 1.0 Sm Sm8 1 0.667 0.333 0.000 1.0 Sm Sm9 1 0.333 0.667 0.500 1.0 Sb Sb10 1 0.614 1.000 0.250 1.0 Sb Sb11 1 0.386 0.000 0.750 1.0 Sb Sb12 1 0.000 0.615 0.250 1.0 Sb Sb13 1 0.386 0.386 0.250 1.0 Sb Sb14 1 0.614 0.614 0.750 1.0 Sb Sb15 1 0.000 0.385 0.750 1.0 [/CIF]

Ac2NiGe

Fm-3m

cubic

Ac2NiGe is Heusler structured and crystallizes in the cubic Fm-3m space group. Ac(1) is bonded in a body-centered cubic geometry to four equivalent Ni(1) and four equivalent Ge(1) atoms. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms. Ge(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms.

Ac2NiGe is Heusler structured and crystallizes in the cubic Fm-3m space group. Ac(1) is bonded in a body-centered cubic geometry to four equivalent Ni(1) and four equivalent Ge(1) atoms. All Ac(1)-Ni(1) bond lengths are 3.30 Å. All Ac(1)-Ge(1) bond lengths are 3.30 Å. Ni(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms. Ge(1) is bonded in a body-centered cubic geometry to eight equivalent Ac(1) atoms.

[CIF] data_Ac2NiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.382 _cell_length_b 5.382 _cell_length_c 5.382 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ac2NiGe _chemical_formula_sum 'Ac2 Ni1 Ge1' _cell_volume 110.214 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 0.750 0.750 0.750 1.0 Ac Ac1 1 0.250 0.250 0.250 1.0 Ni Ni2 1 0.000 0.000 0.000 1.0 Ge Ge3 1 0.500 0.500 0.500 1.0 [/CIF]

BaTbEuBiO6

F-43m

cubic

BaTbEuBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Eu(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. 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 Ba(1)O12 cuboctahedra, faces with four equivalent Tb(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 Tb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Tb(1), two equivalent Eu(1), and one Bi(1) atom.

BaTbEuBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 Eu(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.07 Å. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tb(1)-O(1) bond lengths are 2.22 Å. 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 Ba(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 3.07 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-O(1) bond lengths are 2.13 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Tb(1), two equivalent Eu(1), and one Bi(1) atom.

[CIF] data_BaTbEuBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.141 _cell_length_b 6.141 _cell_length_c 6.141 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbEuBiO6 _chemical_formula_sum 'Ba1 Tb1 Eu1 Bi1 O6' _cell_volume 163.746 _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 Tb Tb1 1 0.500 0.500 0.500 1.0 Eu Eu2 1 0.750 0.750 0.750 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 O O4 1 0.755 0.245 0.245 1.0 O O5 1 0.245 0.755 0.755 1.0 O O6 1 0.755 0.245 0.755 1.0 O O7 1 0.245 0.755 0.245 1.0 O O8 1 0.755 0.755 0.245 1.0 O O9 1 0.245 0.245 0.755 1.0 [/CIF]

CuBiS2

Pnma

orthorhombic

CuBiS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. Bi(1) is bonded in a 3-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Bi(1) atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(1) atoms.

CuBiS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. There is one shorter (2.28 Å) and one longer (2.29 Å) Cu(1)-S(1) bond length. Both Cu(1)-S(2) bond lengths are 2.33 Å. Bi(1) is bonded in a 3-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. Both Bi(1)-S(1) bond lengths are 2.68 Å. There is one shorter (2.58 Å) and two longer (3.14 Å) Bi(1)-S(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Bi(1) atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(1) atoms.

[CIF] data_CuBiS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.916 _cell_length_b 6.230 _cell_length_c 14.391 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBiS2 _chemical_formula_sum 'Cu4 Bi4 S8' _cell_volume 351.084 _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 0.250 0.244 0.829 1.0 Cu Cu1 1 0.250 0.744 0.671 1.0 Cu Cu2 1 0.750 0.756 0.171 1.0 Cu Cu3 1 0.750 0.256 0.329 1.0 Bi Bi4 1 0.250 0.734 0.437 1.0 Bi Bi5 1 0.750 0.266 0.563 1.0 Bi Bi6 1 0.250 0.234 0.063 1.0 Bi Bi7 1 0.750 0.766 0.937 1.0 S S8 1 0.750 0.621 0.320 1.0 S S9 1 0.250 0.379 0.680 1.0 S S10 1 0.750 0.121 0.180 1.0 S S11 1 0.250 0.879 0.820 1.0 S S12 1 0.250 0.139 0.401 1.0 S S13 1 0.750 0.361 0.901 1.0 S S14 1 0.250 0.639 0.099 1.0 S S15 1 0.750 0.861 0.599 1.0 [/CIF]

BaCuSb

P6_3/mmc

hexagonal

BaCuSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent Cu(1) and six equivalent Sb(1) atoms to form a mixture of face and edge-sharing BaCu6Sb6 cuboctahedra. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Cu(1) atoms.

BaCuSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent Cu(1) and six equivalent Sb(1) atoms to form a mixture of face and edge-sharing BaCu6Sb6 cuboctahedra. All Ba(1)-Cu(1) bond lengths are 3.58 Å. All Ba(1)-Sb(1) bond lengths are 3.58 Å. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Sb(1) atoms. All Cu(1)-Sb(1) bond lengths are 2.66 Å. Sb(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Cu(1) atoms.

[CIF] data_BaCuSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.600 _cell_length_b 4.600 _cell_length_c 9.630 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuSb _chemical_formula_sum 'Ba2 Cu2 Sb2' _cell_volume 176.478 _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 0.000 0.000 0.500 1.0 Ba Ba1 1 0.000 0.000 0.000 1.0 Cu Cu2 1 0.667 0.333 0.750 1.0 Cu Cu3 1 0.333 0.667 0.250 1.0 Sb Sb4 1 0.333 0.667 0.750 1.0 Sb Sb5 1 0.667 0.333 0.250 1.0 [/CIF]

Tb3RuO7

Cmcm

orthorhombic

Tb3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Tb site, Tb(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Tb(2)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Tb(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. Ru(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Tb(2)O7 pentagonal bipyramids, and edges with four equivalent Tb(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Tb(1), two equivalent Tb(2), and one Ru(1) atom to form distorted OTb3Ru trigonal pyramids that share corners with four equivalent O(2)Tb4 tetrahedra, corners with eight equivalent O(1)Tb3Ru trigonal pyramids, edges with two equivalent O(2)Tb4 tetrahedra, and edges with two equivalent O(1)Tb3Ru trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Tb(2) atoms to form OTb4 tetrahedra that share corners with six equivalent O(2)Tb4 tetrahedra, corners with eight equivalent O(1)Tb3Ru trigonal pyramids, an edgeedge with one O(2)Tb4 tetrahedra, and edges with four equivalent O(1)Tb3Ru trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Tb(2) and two equivalent Ru(1) atoms.

Tb3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Tb(1)-O(1) bond lengths are 2.64 Å. All Tb(1)-O(2) bond lengths are 2.31 Å. In the second Tb site, Tb(2) is bonded to one O(3), two equivalent O(2), and four equivalent O(1) atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Tb(2)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Tb(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. The Tb(2)-O(3) bond length is 2.49 Å. There is one shorter (2.21 Å) and one longer (2.22 Å) Tb(2)-O(2) bond length. There are two shorter (2.34 Å) and two longer (2.36 Å) Tb(2)-O(1) bond lengths. Ru(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Tb(2)O7 pentagonal bipyramids, and edges with four equivalent Tb(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. Both Ru(1)-O(3) bond lengths are 1.95 Å. All Ru(1)-O(1) bond lengths are 1.94 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Tb(1), two equivalent Tb(2), and one Ru(1) atom to form distorted OTb3Ru trigonal pyramids that share corners with four equivalent O(2)Tb4 tetrahedra, corners with eight equivalent O(1)Tb3Ru trigonal pyramids, edges with two equivalent O(2)Tb4 tetrahedra, and edges with two equivalent O(1)Tb3Ru trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Tb(2) atoms to form OTb4 tetrahedra that share corners with six equivalent O(2)Tb4 tetrahedra, corners with eight equivalent O(1)Tb3Ru trigonal pyramids, an edgeedge with one O(2)Tb4 tetrahedra, and edges with four equivalent O(1)Tb3Ru trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Tb(2) and two equivalent Ru(1) atoms.

[CIF] data_Tb3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.385 _cell_length_b 6.385 _cell_length_c 7.355 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 110.836 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3RuO7 _chemical_formula_sum 'Tb6 Ru2 O14' _cell_volume 280.209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.000 0.000 0.500 1.0 Tb Tb1 1 0.000 0.000 0.000 1.0 Tb Tb2 1 0.523 0.076 0.250 1.0 Tb Tb3 1 0.924 0.477 0.750 1.0 Tb Tb4 1 0.477 0.924 0.750 1.0 Tb Tb5 1 0.076 0.523 0.250 1.0 Ru Ru6 1 0.500 0.500 0.500 1.0 Ru Ru7 1 0.500 0.500 0.000 1.0 O O8 1 0.438 0.183 0.539 1.0 O O9 1 0.817 0.562 0.461 1.0 O O10 1 0.438 0.183 0.961 1.0 O O11 1 0.817 0.562 0.039 1.0 O O12 1 0.562 0.817 0.461 1.0 O O13 1 0.183 0.438 0.539 1.0 O O14 1 0.562 0.817 0.039 1.0 O O15 1 0.183 0.438 0.961 1.0 O O16 1 0.157 0.892 0.250 1.0 O O17 1 0.108 0.843 0.750 1.0 O O18 1 0.843 0.108 0.750 1.0 O O19 1 0.892 0.157 0.250 1.0 O O20 1 0.411 0.411 0.250 1.0 O O21 1 0.589 0.589 0.750 1.0 [/CIF]

LiF

Fm-3m

cubic

LiF is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent F(1) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to six equivalent Li(1) atoms to form a mixture of corner and edge-sharing FLi6 octahedra. The corner-sharing octahedra are not tilted.

LiF is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded to six equivalent F(1) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra are not tilted. All Li(1)-F(1) bond lengths are 2.04 Å. F(1) is bonded to six equivalent Li(1) atoms to form a mixture of corner and edge-sharing FLi6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LiF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.887 _cell_length_b 2.887 _cell_length_c 2.887 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiF _chemical_formula_sum 'Li1 F1' _cell_volume 17.022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 F F1 1 0.500 0.500 0.500 1.0 [/CIF]

Sr6Yb4(CdSb2)5

Cm

monoclinic

Sr6Yb4(CdSb2)5 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Cm space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one Sb(1,5); one Sb(2); two equivalent Sb(16); and two equivalent Sb(6) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), two equivalent Sb(17), and two equivalent Sb(7) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one Sb(3), one Sb(4), two equivalent Sb(18), and two equivalent Sb(8) atoms. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one Sb(1,5); one Sb(4); two equivalent Sb(19,20); and two equivalent Sb(9) atoms. In the fifth Sr site, Sr(5) is bonded in a 6-coordinate geometry to two equivalent Sb(1,5); two equivalent Sb(10); and two equivalent Sb(19,20) atoms. In the sixth Sr site, Sr(6) is bonded in a 6-coordinate geometry to one Sb(10); one Sb(6); two equivalent Sb(1,5); and two equivalent Sb(11,15) atoms. In the seventh Sr site, Sr(7) is bonded in a 6-coordinate geometry to one Sb(6), one Sb(7), two equivalent Sb(12), and two equivalent Sb(2) atoms. In the eighth Sr site, Sr(8) is bonded in a 6-coordinate geometry to one Sb(7), one Sb(8), two equivalent Sb(13), and two equivalent Sb(3) atoms. In the ninth Sr site, Sr(9) is bonded in a 6-coordinate geometry to one Sb(8), one Sb(9), two equivalent Sb(14), and two equivalent Sb(4) atoms. In the tenth Sr site, Sr(10) is bonded in a 6-coordinate geometry to one Sb(10); one Sb(9); two equivalent Sb(1,5); and two equivalent Sb(11,15) atoms. In the eleventh Sr site, Sr(11) is bonded in a 7-coordinate geometry to two equivalent Cd(7), one Sb(7), two equivalent Sb(12), and two equivalent Sb(17) atoms. In the twelfth Sr site, Sr(12) is bonded in a 7-coordinate geometry to two equivalent Cd(8), one Sb(8), two equivalent Sb(13), and two equivalent Sb(18) atoms. There are seven inequivalent Yb sites. In the first Yb site, Yb(1,5) is bonded in a 5-coordinate geometry to one Sb(1,5); two equivalent Sb(11,15); and two equivalent Sb(19,20) atoms. In the second Yb site, Yb(2) is bonded in a 5-coordinate geometry to one Sb(2), two equivalent Sb(12), and two equivalent Sb(16) atoms. In the third Yb site, Yb(3) is bonded in a 5-coordinate geometry to one Sb(3), two equivalent Sb(13), and two equivalent Sb(17) atoms. In the fourth Yb site, Yb(4) is bonded in a 5-coordinate geometry to one Sb(4), two equivalent Sb(14), and two equivalent Sb(18) atoms. In the fifth Yb site, Yb(6) is bonded in a 5-coordinate geometry to one Sb(6); two equivalent Sb(11,15); and two equivalent Sb(16) atoms. In the sixth Yb site, Yb(7) is bonded in a 5-coordinate geometry to one Sb(9); two equivalent Sb(14); and two equivalent Sb(19,20) atoms. In the seventh Yb site, Yb(8) is bonded in a 5-coordinate geometry to one Sb(10); two equivalent Sb(11,15); and two equivalent Sb(19,20) atoms. There are eight inequivalent Cd sites. In the first Cd site, Cd(1,5,10) is bonded in a 4-coordinate geometry to one Sb(11,15); one Sb(19,20); and two equivalent Sb(10) atoms. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one Sb(12), one Sb(16), and two equivalent Sb(6) atoms. In the third Cd site, Cd(3) is bonded in a 4-coordinate geometry to one Sb(13), one Sb(17), and two equivalent Sb(7) atoms. In the fourth Cd site, Cd(4) is bonded in a 4-coordinate geometry to one Sb(14), one Sb(18), and two equivalent Sb(8) atoms. In the fifth Cd site, Cd(6) is bonded in a 4-coordinate geometry to one Sb(11,15); one Sb(16); and two equivalent Sb(1,5) atoms. In the sixth Cd site, Cd(7) is bonded in a 6-coordinate geometry to two equivalent Sr(11), one Sb(12), one Sb(17), and two equivalent Sb(2) atoms. In the seventh Cd site, Cd(8) is bonded in a 6-coordinate geometry to two equivalent Sr(12), one Sb(13), one Sb(18), and two equivalent Sb(3) atoms. In the eighth Cd site, Cd(9) is bonded in a 4-coordinate geometry to one Sb(14); one Sb(19,20); and two equivalent Sb(4) atoms. There are seventeen inequivalent Sb sites. In the first Sb site, Sb(1,5) is bonded in a 7-coordinate geometry to one Sr(1); one Sr(5); two equivalent Sr(6); one Yb(1,5); and two equivalent Cd(6) atoms. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(7), one Yb(2), and two equivalent Cd(7) atoms. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(8), one Yb(3), and two equivalent Cd(8) atoms. In the fourth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(9), one Yb(4), and two equivalent Cd(9) atoms. In the fifth Sb site, Sb(6) is bonded in a 7-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(1), one Yb(6), and two equivalent Cd(2) atoms. In the sixth Sb site, Sb(7) is bonded in a 7-coordinate geometry to one Sr(11), one Sr(7), one Sr(8), two equivalent Sr(2), and two equivalent Cd(3) atoms. In the seventh Sb site, Sb(8) is bonded in a 7-coordinate geometry to one Sr(12), one Sr(8), one Sr(9), two equivalent Sr(3), and two equivalent Cd(4) atoms. In the eighth Sb site, Sb(9) is bonded in a 7-coordinate geometry to one Sr(10); one Sr(9); two equivalent Sr(4); one Yb(7); and two equivalent Cd(1,5,10) atoms. In the ninth Sb site, Sb(10) is bonded in a 7-coordinate geometry to one Sr(10); one Sr(6); two equivalent Sr(5); one Yb(8); and two equivalent Cd(1,5,10) atoms. In the tenth Sb site, Sb(11,15) is bonded in a 8-coordinate geometry to two equivalent Sr(6); two equivalent Yb(1,5); two equivalent Yb(6); one Cd(1,5,10); and one Cd(6) atom. In the eleventh Sb site, Sb(12) is bonded in a 8-coordinate geometry to two equivalent Sr(11), two equivalent Sr(7), two equivalent Yb(2), one Cd(2), and one Cd(7) atom. In the twelfth Sb site, Sb(13) is bonded in a 8-coordinate geometry to two equivalent Sr(12), two equivalent Sr(8), two equivalent Yb(3), one Cd(3), and one Cd(8) atom. In the thirteenth Sb site, Sb(14) is bonded in a 8-coordinate geometry to two equivalent Sr(9), two equivalent Yb(4), two equivalent Yb(7), one Cd(4), and one Cd(9) atom. In the fourteenth Sb site, Sb(16) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Yb(2), two equivalent Yb(6), one Cd(2), and one Cd(6) atom. In the fifteenth Sb site, Sb(17) is bonded in a 8-coordinate geometry to two equivalent Sr(11), two equivalent Sr(2), two equivalent Yb(3), one Cd(3), and one Cd(7) atom. In the sixteenth Sb site, Sb(18) is bonded in a 8-coordinate geometry to two equivalent Sr(12), two equivalent Sr(3), two equivalent Yb(4), one Cd(4), and one Cd(8) atom. In the seventeenth Sb site, Sb(19,20) is bonded in a 8-coordinate geometry to two equivalent Sr(4); two equivalent Yb(1,5); two equivalent Yb(7); one Cd(1,5,10); and one Cd(9) atom.

Sr6Yb4(CdSb2)5 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Cm space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one Sb(1,5); one Sb(2); two equivalent Sb(16); and two equivalent Sb(6) atoms. The Sr(1)-Sb(1,5) bond length is 3.61 Å. The Sr(1)-Sb(2) bond length is 3.87 Å. Both Sr(1)-Sb(16) bond lengths are 3.43 Å. Both Sr(1)-Sb(6) bond lengths are 3.35 Å. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), two equivalent Sb(17), and two equivalent Sb(7) atoms. The Sr(2)-Sb(2) bond length is 3.64 Å. The Sr(2)-Sb(3) bond length is 3.86 Å. Both Sr(2)-Sb(17) bond lengths are 3.40 Å. Both Sr(2)-Sb(7) bond lengths are 3.31 Å. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one Sb(3), one Sb(4), two equivalent Sb(18), and two equivalent Sb(8) atoms. The Sr(3)-Sb(3) bond length is 3.63 Å. The Sr(3)-Sb(4) bond length is 3.86 Å. Both Sr(3)-Sb(18) bond lengths are 3.40 Å. Both Sr(3)-Sb(8) bond lengths are 3.32 Å. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one Sb(1,5); one Sb(4); two equivalent Sb(19,20); and two equivalent Sb(9) atoms. The Sr(4)-Sb(1,5) bond length is 3.87 Å. The Sr(4)-Sb(4) bond length is 3.61 Å. Both Sr(4)-Sb(19,20) bond lengths are 3.43 Å. Both Sr(4)-Sb(9) bond lengths are 3.36 Å. In the fifth Sr site, Sr(5) is bonded in a 6-coordinate geometry to two equivalent Sb(1,5); two equivalent Sb(10); and two equivalent Sb(19,20) atoms. There is one shorter (3.62 Å) and one longer (3.87 Å) Sr(5)-Sb(1,5) bond length. Both Sr(5)-Sb(10) bond lengths are 3.36 Å. Both Sr(5)-Sb(19,20) bond lengths are 3.43 Å. In the sixth Sr site, Sr(6) is bonded in a 6-coordinate geometry to one Sb(10); one Sb(6); two equivalent Sb(1,5); and two equivalent Sb(11,15) atoms. The Sr(6)-Sb(10) bond length is 3.62 Å. The Sr(6)-Sb(6) bond length is 3.87 Å. Both Sr(6)-Sb(1,5) bond lengths are 3.36 Å. Both Sr(6)-Sb(11,15) bond lengths are 3.43 Å. In the seventh Sr site, Sr(7) is bonded in a 6-coordinate geometry to one Sb(6), one Sb(7), two equivalent Sb(12), and two equivalent Sb(2) atoms. The Sr(7)-Sb(6) bond length is 3.60 Å. The Sr(7)-Sb(7) bond length is 3.93 Å. Both Sr(7)-Sb(12) bond lengths are 3.42 Å. Both Sr(7)-Sb(2) bond lengths are 3.35 Å. In the eighth Sr site, Sr(8) is bonded in a 6-coordinate geometry to one Sb(7), one Sb(8), two equivalent Sb(13), and two equivalent Sb(3) atoms. The Sr(8)-Sb(7) bond length is 3.55 Å. The Sr(8)-Sb(8) bond length is 3.94 Å. Both Sr(8)-Sb(13) bond lengths are 3.42 Å. Both Sr(8)-Sb(3) bond lengths are 3.34 Å. In the ninth Sr site, Sr(9) is bonded in a 6-coordinate geometry to one Sb(8), one Sb(9), two equivalent Sb(14), and two equivalent Sb(4) atoms. The Sr(9)-Sb(8) bond length is 3.56 Å. The Sr(9)-Sb(9) bond length is 3.87 Å. Both Sr(9)-Sb(14) bond lengths are 3.43 Å. Both Sr(9)-Sb(4) bond lengths are 3.35 Å. In the tenth Sr site, Sr(10) is bonded in a 6-coordinate geometry to one Sb(10); one Sb(9); two equivalent Sb(1,5); and two equivalent Sb(11,15) atoms. The Sr(10)-Sb(10) bond length is 3.87 Å. The Sr(10)-Sb(9) bond length is 3.62 Å. Both Sr(10)-Sb(1,5) bond lengths are 3.36 Å. Both Sr(10)-Sb(11,15) bond lengths are 3.43 Å. In the eleventh Sr site, Sr(11) is bonded in a 7-coordinate geometry to two equivalent Cd(7), one Sb(7), two equivalent Sb(12), and two equivalent Sb(17) atoms. Both Sr(11)-Cd(7) bond lengths are 3.43 Å. The Sr(11)-Sb(7) bond length is 3.26 Å. Both Sr(11)-Sb(12) bond lengths are 3.29 Å. Both Sr(11)-Sb(17) bond lengths are 3.30 Å. In the twelfth Sr site, Sr(12) is bonded in a 7-coordinate geometry to two equivalent Cd(8), one Sb(8), two equivalent Sb(13), and two equivalent Sb(18) atoms. Both Sr(12)-Cd(8) bond lengths are 3.43 Å. The Sr(12)-Sb(8) bond length is 3.26 Å. Both Sr(12)-Sb(13) bond lengths are 3.29 Å. Both Sr(12)-Sb(18) bond lengths are 3.30 Å. There are seven inequivalent Yb sites. In the first Yb site, Yb(1,5) is bonded in a 5-coordinate geometry to one Sb(1,5); two equivalent Sb(11,15); and two equivalent Sb(19,20) atoms. The Yb(1,5)-Sb(1,5) bond length is 3.18 Å. Both Yb(1,5)-Sb(11,15) bond lengths are 3.25 Å. Both Yb(1,5)-Sb(19,20) bond lengths are 3.25 Å. In the second Yb site, Yb(2) is bonded in a 5-coordinate geometry to one Sb(2), two equivalent Sb(12), and two equivalent Sb(16) atoms. The Yb(2)-Sb(2) bond length is 3.19 Å. Both Yb(2)-Sb(12) bond lengths are 3.24 Å. Both Yb(2)-Sb(16) bond lengths are 3.23 Å. In the third Yb site, Yb(3) is bonded in a 5-coordinate geometry to one Sb(3), two equivalent Sb(13), and two equivalent Sb(17) atoms. The Yb(3)-Sb(3) bond length is 3.17 Å. Both Yb(3)-Sb(13) bond lengths are 3.24 Å. Both Yb(3)-Sb(17) bond lengths are 3.23 Å. In the fourth Yb site, Yb(4) is bonded in a 5-coordinate geometry to one Sb(4), two equivalent Sb(14), and two equivalent Sb(18) atoms. The Yb(4)-Sb(4) bond length is 3.16 Å. Both Yb(4)-Sb(14) bond lengths are 3.25 Å. Both Yb(4)-Sb(18) bond lengths are 3.24 Å. In the fifth Yb site, Yb(6) is bonded in a 5-coordinate geometry to one Sb(6); two equivalent Sb(11,15); and two equivalent Sb(16) atoms. The Yb(6)-Sb(6) bond length is 3.18 Å. Both Yb(6)-Sb(11,15) bond lengths are 3.25 Å. Both Yb(6)-Sb(16) bond lengths are 3.25 Å. In the sixth Yb site, Yb(7) is bonded in a 5-coordinate geometry to one Sb(9); two equivalent Sb(14); and two equivalent Sb(19,20) atoms. The Yb(7)-Sb(9) bond length is 3.17 Å. Both Yb(7)-Sb(14) bond lengths are 3.25 Å. Both Yb(7)-Sb(19,20) bond lengths are 3.25 Å. In the seventh Yb site, Yb(8) is bonded in a 5-coordinate geometry to one Sb(10); two equivalent Sb(11,15); and two equivalent Sb(19,20) atoms. The Yb(8)-Sb(10) bond length is 3.17 Å. Both Yb(8)-Sb(11,15) bond lengths are 3.25 Å. Both Yb(8)-Sb(19,20) bond lengths are 3.25 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd(1,5,10) is bonded in a 4-coordinate geometry to one Sb(11,15); one Sb(19,20); and two equivalent Sb(10) atoms. The Cd(1,5,10)-Sb(11,15) bond length is 2.96 Å. The Cd(1,5,10)-Sb(19,20) bond length is 2.99 Å. Both Cd(1,5,10)-Sb(10) bond lengths are 2.88 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one Sb(12), one Sb(16), and two equivalent Sb(6) atoms. The Cd(2)-Sb(12) bond length is 2.91 Å. The Cd(2)-Sb(16) bond length is 2.99 Å. Both Cd(2)-Sb(6) bond lengths are 2.88 Å. In the third Cd site, Cd(3) is bonded in a 4-coordinate geometry to one Sb(13), one Sb(17), and two equivalent Sb(7) atoms. The Cd(3)-Sb(13) bond length is 2.90 Å. The Cd(3)-Sb(17) bond length is 3.04 Å. Both Cd(3)-Sb(7) bond lengths are 2.89 Å. In the fourth Cd site, Cd(4) is bonded in a 4-coordinate geometry to one Sb(14), one Sb(18), and two equivalent Sb(8) atoms. The Cd(4)-Sb(14) bond length is 2.94 Å. The Cd(4)-Sb(18) bond length is 3.04 Å. Both Cd(4)-Sb(8) bond lengths are 2.89 Å. In the fifth Cd site, Cd(6) is bonded in a 4-coordinate geometry to one Sb(11,15); one Sb(16); and two equivalent Sb(1,5) atoms. The Cd(6)-Sb(11,15) bond length is 2.99 Å. The Cd(6)-Sb(16) bond length is 2.95 Å. Both Cd(6)-Sb(1,5) bond lengths are 2.88 Å. In the sixth Cd site, Cd(7) is bonded in a 6-coordinate geometry to two equivalent Sr(11), one Sb(12), one Sb(17), and two equivalent Sb(2) atoms. The Cd(7)-Sb(12) bond length is 3.05 Å. The Cd(7)-Sb(17) bond length is 3.01 Å. Both Cd(7)-Sb(2) bond lengths are 2.87 Å. In the seventh Cd site, Cd(8) is bonded in a 6-coordinate geometry to two equivalent Sr(12), one Sb(13), one Sb(18), and two equivalent Sb(3) atoms. The Cd(8)-Sb(13) bond length is 3.05 Å. The Cd(8)-Sb(18) bond length is 3.01 Å. Both Cd(8)-Sb(3) bond lengths are 2.87 Å. In the eighth Cd site, Cd(9) is bonded in a 4-coordinate geometry to one Sb(14); one Sb(19,20); and two equivalent Sb(4) atoms. The Cd(9)-Sb(14) bond length is 2.99 Å. The Cd(9)-Sb(19,20) bond length is 2.96 Å. Both Cd(9)-Sb(4) bond lengths are 2.88 Å. There are seventeen inequivalent Sb sites. In the first Sb site, Sb(1,5) is bonded in a 7-coordinate geometry to one Sr(1); one Sr(5); two equivalent Sr(6); one Yb(1,5); and two equivalent Cd(6) atoms. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(7), one Yb(2), and two equivalent Cd(7) atoms. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(8), one Yb(3), and two equivalent Cd(8) atoms. In the fourth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(9), one Yb(4), and two equivalent Cd(9) atoms. In the fifth Sb site, Sb(6) is bonded in a 7-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(1), one Yb(6), and two equivalent Cd(2) atoms. In the sixth Sb site, Sb(7) is bonded in a 7-coordinate geometry to one Sr(11), one Sr(7), one Sr(8), two equivalent Sr(2), and two equivalent Cd(3) atoms. In the seventh Sb site, Sb(8) is bonded in a 7-coordinate geometry to one Sr(12), one Sr(8), one Sr(9), two equivalent Sr(3), and two equivalent Cd(4) atoms. In the eighth Sb site, Sb(9) is bonded in a 7-coordinate geometry to one Sr(10); one Sr(9); two equivalent Sr(4); one Yb(7); and two equivalent Cd(1,5,10) atoms. Both Sb(9)-Cd(1,5,10) bond lengths are 2.88 Å. In the ninth Sb site, Sb(10) is bonded in a 7-coordinate geometry to one Sr(10); one Sr(6); two equivalent Sr(5); one Yb(8); and two equivalent Cd(1,5,10) atoms. In the tenth Sb site, Sb(11,15) is bonded in a 8-coordinate geometry to two equivalent Sr(6); two equivalent Yb(1,5); two equivalent Yb(6); one Cd(1,5,10); and one Cd(6) atom. In the eleventh Sb site, Sb(12) is bonded in a 8-coordinate geometry to two equivalent Sr(11), two equivalent Sr(7), two equivalent Yb(2), one Cd(2), and one Cd(7) atom. In the twelfth Sb site, Sb(13) is bonded in a 8-coordinate geometry to two equivalent Sr(12), two equivalent Sr(8), two equivalent Yb(3), one Cd(3), and one Cd(8) atom. In the thirteenth Sb site, Sb(14) is bonded in a 8-coordinate geometry to two equivalent Sr(9), two equivalent Yb(4), two equivalent Yb(7), one Cd(4), and one Cd(9) atom. In the fourteenth Sb site, Sb(16) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Yb(2), two equivalent Yb(6), one Cd(2), and one Cd(6) atom. In the fifteenth Sb site, Sb(17) is bonded in a 8-coordinate geometry to two equivalent Sr(11), two equivalent Sr(2), two equivalent Yb(3), one Cd(3), and one Cd(7) atom. In the sixteenth Sb site, Sb(18) is bonded in a 8-coordinate geometry to two equivalent Sr(12), two equivalent Sr(3), two equivalent Yb(4), one Cd(4), and one Cd(8) atom. In the seventeenth Sb site, Sb(19,20) is bonded in a 8-coordinate geometry to two equivalent Sr(4); two equivalent Yb(1,5); two equivalent Yb(7); one Cd(1,5,10); and one Cd(9) atom.

[CIF] data_Sr6Yb4(CdSb2)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.418 _cell_length_b 9.418 _cell_length_c 37.133 _cell_angle_alpha 89.945 _cell_angle_beta 89.945 _cell_angle_gamma 29.153 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6Yb4(CdSb2)5 _chemical_formula_sum 'Sr12 Yb8 Cd10 Sb20' _cell_volume 1604.654 _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 0.302 0.302 0.805 1.0 Sr Sr1 1 0.301 0.301 0.605 1.0 Sr Sr2 1 0.302 0.302 0.405 1.0 Sr Sr3 1 0.302 0.302 0.205 1.0 Sr Sr4 1 0.302 0.302 0.005 1.0 Sr Sr5 1 0.698 0.698 0.905 1.0 Sr Sr6 1 0.699 0.699 0.706 1.0 Sr Sr7 1 0.699 0.699 0.506 1.0 Sr Sr8 1 0.698 0.698 0.305 1.0 Sr Sr9 1 0.698 0.698 0.105 1.0 Sr Sr10 1 0.520 0.520 0.645 1.0 Sr Sr11 1 0.520 0.520 0.445 1.0 Yb Yb12 1 0.479 0.479 0.944 1.0 Yb Yb13 1 0.479 0.479 0.745 1.0 Yb Yb14 1 0.479 0.479 0.545 1.0 Yb Yb15 1 0.479 0.479 0.344 1.0 Yb Yb16 1 0.479 0.479 0.144 1.0 Yb Yb17 1 0.521 0.521 0.845 1.0 Yb Yb18 1 0.521 0.521 0.244 1.0 Yb Yb19 1 0.521 0.521 0.044 1.0 Cd Cd20 1 0.095 0.095 0.979 1.0 Cd Cd21 1 0.095 0.095 0.779 1.0 Cd Cd22 1 0.096 0.096 0.579 1.0 Cd Cd23 1 0.096 0.096 0.378 1.0 Cd Cd24 1 0.095 0.095 0.179 1.0 Cd Cd25 1 0.905 0.905 0.879 1.0 Cd Cd26 1 0.903 0.903 0.679 1.0 Cd Cd27 1 0.903 0.903 0.479 1.0 Cd Cd28 1 0.905 0.905 0.279 1.0 Cd Cd29 1 0.905 0.905 0.079 1.0 Sb Sb30 1 0.328 0.328 0.902 1.0 Sb Sb31 1 0.328 0.328 0.702 1.0 Sb Sb32 1 0.328 0.328 0.502 1.0 Sb Sb33 1 0.328 0.328 0.302 1.0 Sb Sb34 1 0.328 0.328 0.102 1.0 Sb Sb35 1 0.672 0.672 0.802 1.0 Sb Sb36 1 0.675 0.675 0.600 1.0 Sb Sb37 1 0.675 0.675 0.400 1.0 Sb Sb38 1 0.672 0.672 0.202 1.0 Sb Sb39 1 0.672 0.672 0.002 1.0 Sb Sb40 1 0.063 0.063 0.901 1.0 Sb Sb41 1 0.064 0.064 0.703 1.0 Sb Sb42 1 0.064 0.064 0.502 1.0 Sb Sb43 1 0.063 0.063 0.300 1.0 Sb Sb44 1 0.063 0.063 0.101 1.0 Sb Sb45 1 0.937 0.937 0.801 1.0 Sb Sb46 1 0.935 0.935 0.599 1.0 Sb Sb47 1 0.935 0.935 0.399 1.0 Sb Sb48 1 0.937 0.937 0.201 1.0 Sb Sb49 1 0.937 0.937 0.001 1.0 [/CIF]

Y2Ba3Cu2PtO10

C2/m

monoclinic

Y2Ba3Cu2PtO10 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Y(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Pt(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(3) atoms. Cu(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ba(1), one Y(1), one Pt(1), and one Cu(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa3YCuPt octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), one Y(1), one Pt(1), and one Cu(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa3YCuPt octahedra. The corner-sharing octahedral tilt angles range from 0-74°.

Y2Ba3Cu2PtO10 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Both Ba(1)-O(2) bond lengths are 3.11 Å. There is one shorter (2.54 Å) and two longer (2.94 Å) Ba(1)-O(1) bond lengths. There are two shorter (2.94 Å) and two longer (2.97 Å) Ba(1)-O(3) bond lengths. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ba(2)-O(2) bond lengths are 2.75 Å. All Ba(2)-O(3) bond lengths are 2.74 Å. Y(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. The Y(1)-O(1) bond length is 2.36 Å. Both Y(1)-O(3) bond lengths are 2.53 Å. There are two shorter (2.27 Å) and two longer (2.34 Å) Y(1)-O(2) bond lengths. Pt(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(3) atoms. Both Pt(1)-O(1) bond lengths are 2.04 Å. All Pt(1)-O(3) bond lengths are 2.06 Å. Cu(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Cu(1)-O(1) bond length is 2.57 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. Both Cu(1)-O(3) bond lengths are 2.08 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ba(1), one Y(1), one Pt(1), and one Cu(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa3YCuPt octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), two equivalent Y(1), and one Cu(1) atom. In the third O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), one Y(1), one Pt(1), and one Cu(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa3YCuPt octahedra. The corner-sharing octahedral tilt angles range from 0-74°.

[CIF] data_Ba3Y2Cu2PtO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.954 _cell_length_b 6.954 _cell_length_c 7.531 _cell_angle_alpha 75.954 _cell_angle_beta 75.954 _cell_angle_gamma 49.993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Y2Cu2PtO10 _chemical_formula_sum 'Ba3 Y2 Cu2 Pt1 O10' _cell_volume 268.757 _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 0.153 0.153 0.460 1.0 Ba Ba1 1 0.000 0.000 0.000 1.0 Ba Ba2 1 0.847 0.847 0.540 1.0 Y Y3 1 0.311 0.311 0.874 1.0 Y Y4 1 0.689 0.689 0.126 1.0 Cu Cu5 1 0.411 0.411 0.200 1.0 Cu Cu6 1 0.589 0.589 0.800 1.0 Pt Pt7 1 0.500 0.500 0.500 1.0 O O8 1 0.333 0.333 0.552 1.0 O O9 1 0.667 0.667 0.448 1.0 O O10 1 0.911 0.454 0.875 1.0 O O11 1 0.546 0.089 0.125 1.0 O O12 1 0.089 0.546 0.125 1.0 O O13 1 0.454 0.911 0.875 1.0 O O14 1 0.738 0.296 0.282 1.0 O O15 1 0.704 0.262 0.718 1.0 O O16 1 0.296 0.738 0.282 1.0 O O17 1 0.262 0.704 0.718 1.0 [/CIF]

Cs2AgBiI6

Fm-3m

cubic

Cs2AgBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Ag(1)I6 octahedra, and faces with four equivalent Bi(1)I6 octahedra. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Bi(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded to four equivalent Cs(1), one Ag(1), and one Bi(1) atom to form a mixture of distorted edge, corner, and face-sharing ICs4AgBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Cs2AgBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, faces with four equivalent Ag(1)I6 octahedra, and faces with four equivalent Bi(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.33 Å. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent Bi(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-I(1) bond lengths are 3.03 Å. Bi(1) is bonded to six equivalent I(1) atoms to form BiI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Cs(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-I(1) bond lengths are 3.10 Å. I(1) is bonded to four equivalent Cs(1), one Ag(1), and one Bi(1) atom to form a mixture of distorted edge, corner, and face-sharing ICs4AgBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Cs2AgBiI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.665 _cell_length_b 8.665 _cell_length_c 8.665 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2AgBiI6 _chemical_formula_sum 'Cs2 Ag1 Bi1 I6' _cell_volume 459.985 _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 Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 I I4 1 0.747 0.253 0.253 1.0 I I5 1 0.253 0.253 0.747 1.0 I I6 1 0.253 0.747 0.747 1.0 I I7 1 0.253 0.747 0.253 1.0 I I8 1 0.747 0.253 0.747 1.0 I I9 1 0.747 0.747 0.253 1.0 [/CIF]

MgSi2

P-1

triclinic

MgSi2 crystallizes in the triclinic P-1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), one Si(6), one Si(7), one Si(8), and two equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a 13-coordinate geometry to two equivalent Mg(4), one Si(1), one Si(5), one Si(7), two equivalent Si(2), two equivalent Si(4), two equivalent Si(6), and two equivalent Si(8) atoms. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), one Si(5), one Si(8), and two equivalent Si(7) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), one Si(1), one Si(5), one Si(6), one Si(7), two equivalent Si(2), two equivalent Si(4), and two equivalent Si(8) atoms. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(1), one Si(3), one Si(7), and one Si(8) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one Si(4), one Si(7), and two equivalent Si(8) atoms. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(3), one Si(1), and two equivalent Si(5) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one Si(2), one Si(5), and two equivalent Si(6) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Si(4), one Si(7), and two equivalent Si(3) atoms. In the sixth Si site, Si(6) is bonded in a 1-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), one Si(8), and two equivalent Si(4) atoms. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), two equivalent Mg(3), one Si(1), one Si(2), and one Si(5) atom. In the eighth Si site, Si(8) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one Si(1), one Si(6), and two equivalent Si(2) atoms.

MgSi2 crystallizes in the triclinic P-1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), one Si(6), one Si(7), one Si(8), and two equivalent Si(1) atoms. The Mg(1)-Si(2) bond length is 3.08 Å. The Mg(1)-Si(3) bond length is 2.89 Å. The Mg(1)-Si(4) bond length is 3.09 Å. The Mg(1)-Si(5) bond length is 2.82 Å. The Mg(1)-Si(6) bond length is 2.99 Å. The Mg(1)-Si(7) bond length is 2.97 Å. The Mg(1)-Si(8) bond length is 3.03 Å. There is one shorter (2.79 Å) and one longer (3.03 Å) Mg(1)-Si(1) bond length. In the second Mg site, Mg(2) is bonded in a 13-coordinate geometry to two equivalent Mg(4), one Si(1), one Si(5), one Si(7), two equivalent Si(2), two equivalent Si(4), two equivalent Si(6), and two equivalent Si(8) atoms. There is one shorter (3.10 Å) and one longer (3.13 Å) Mg(2)-Mg(4) bond length. The Mg(2)-Si(1) bond length is 2.88 Å. The Mg(2)-Si(5) bond length is 2.97 Å. The Mg(2)-Si(7) bond length is 2.95 Å. There is one shorter (2.98 Å) and one longer (3.09 Å) Mg(2)-Si(2) bond length. There is one shorter (2.80 Å) and one longer (3.17 Å) Mg(2)-Si(4) bond length. There is one shorter (2.69 Å) and one longer (3.14 Å) Mg(2)-Si(6) bond length. There is one shorter (2.91 Å) and one longer (3.10 Å) Mg(2)-Si(8) bond length. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), one Si(5), one Si(8), and two equivalent Si(7) atoms. The Mg(3)-Si(1) bond length is 2.76 Å. The Mg(3)-Si(2) bond length is 3.10 Å. The Mg(3)-Si(3) bond length is 3.06 Å. The Mg(3)-Si(4) bond length is 2.97 Å. The Mg(3)-Si(5) bond length is 3.08 Å. The Mg(3)-Si(8) bond length is 3.12 Å. There is one shorter (2.81 Å) and one longer (2.85 Å) Mg(3)-Si(7) bond length. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), one Si(1), one Si(5), one Si(6), one Si(7), two equivalent Si(2), two equivalent Si(4), and two equivalent Si(8) atoms. The Mg(4)-Si(1) bond length is 2.89 Å. The Mg(4)-Si(5) bond length is 2.93 Å. The Mg(4)-Si(6) bond length is 2.96 Å. The Mg(4)-Si(7) bond length is 3.05 Å. There is one shorter (2.80 Å) and one longer (2.96 Å) Mg(4)-Si(2) bond length. There is one shorter (2.97 Å) and one longer (3.05 Å) Mg(4)-Si(4) bond length. There is one shorter (2.85 Å) and one longer (3.02 Å) Mg(4)-Si(8) bond length. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(1), one Si(3), one Si(7), and one Si(8) atom. The Si(1)-Si(3) bond length is 2.50 Å. The Si(1)-Si(7) bond length is 2.40 Å. The Si(1)-Si(8) bond length is 2.55 Å. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one Si(4), one Si(7), and two equivalent Si(8) atoms. The Si(2)-Si(4) bond length is 2.45 Å. The Si(2)-Si(7) bond length is 2.60 Å. There is one shorter (2.44 Å) and one longer (2.56 Å) Si(2)-Si(8) bond length. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(3), one Si(1), and two equivalent Si(5) atoms. There is one shorter (2.42 Å) and one longer (2.57 Å) Si(3)-Si(5) bond length. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one Si(2), one Si(5), and two equivalent Si(6) atoms. The Si(4)-Si(5) bond length is 2.60 Å. There is one shorter (2.39 Å) and one longer (2.61 Å) Si(4)-Si(6) bond length. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Si(4), one Si(7), and two equivalent Si(3) atoms. The Si(5)-Si(7) bond length is 2.45 Å. In the sixth Si site, Si(6) is bonded in a 1-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), one Si(8), and two equivalent Si(4) atoms. The Si(6)-Si(8) bond length is 2.45 Å. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), two equivalent Mg(3), one Si(1), one Si(2), and one Si(5) atom. In the eighth Si site, Si(8) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(2), two equivalent Mg(4), one Si(1), one Si(6), and two equivalent Si(2) atoms.

[CIF] data_MgSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.084 _cell_length_b 7.233 _cell_length_c 9.766 _cell_angle_alpha 101.600 _cell_angle_beta 98.015 _cell_angle_gamma 89.946 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi2 _chemical_formula_sum 'Mg8 Si16' _cell_volume 416.717 _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 Mg Mg0 1 0.420 0.207 0.637 1.0 Mg Mg1 1 0.529 0.329 0.126 1.0 Mg Mg2 1 0.086 0.886 0.364 1.0 Mg Mg3 1 0.969 0.766 0.876 1.0 Mg Mg4 1 0.580 0.793 0.363 1.0 Mg Mg5 1 0.471 0.671 0.874 1.0 Mg Mg6 1 0.914 0.114 0.636 1.0 Mg Mg7 1 0.031 0.234 0.124 1.0 Si Si8 1 0.625 0.829 0.655 1.0 Si Si9 1 0.733 0.936 0.114 1.0 Si Si10 1 0.281 0.511 0.412 1.0 Si Si11 1 0.159 0.388 0.877 1.0 Si Si12 1 0.375 0.171 0.345 1.0 Si Si13 1 0.267 0.064 0.886 1.0 Si Si14 1 0.719 0.489 0.588 1.0 Si Si15 1 0.841 0.612 0.123 1.0 Si Si16 1 0.881 0.496 0.360 1.0 Si Si17 1 0.766 0.393 0.873 1.0 Si Si18 1 0.229 0.831 0.643 1.0 Si Si19 1 0.332 0.930 0.112 1.0 Si Si20 1 0.119 0.504 0.640 1.0 Si Si21 1 0.234 0.607 0.127 1.0 Si Si22 1 0.771 0.169 0.357 1.0 Si Si23 1 0.668 0.070 0.888 1.0 [/CIF]

Ba2PrTiO6

Pn-3

cubic

Ba2PrTiO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. O(1) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pr(1), and one Ti(1) atom.

Ba2PrTiO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.06 Å. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Pr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. There are a spread of Ba(2)-O(1) bond distances ranging from 2.92-3.20 Å. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Pr(1)-O(1) bond lengths are 2.35 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ti(1)-O(1) bond lengths are 1.98 Å. O(1) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pr(1), and one Ti(1) atom.

[CIF] data_Ba2PrTiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.642 _cell_length_b 8.642 _cell_length_c 8.642 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2PrTiO6 _chemical_formula_sum 'Ba8 Pr4 Ti4 O24' _cell_volume 645.404 _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 Ba Ba0 1 0.500 0.500 0.500 1.0 Ba Ba1 1 0.000 0.000 0.000 1.0 Ba Ba2 1 0.000 0.000 0.500 1.0 Ba Ba3 1 0.000 0.500 0.000 1.0 Ba Ba4 1 0.500 0.000 0.000 1.0 Ba Ba5 1 0.500 0.500 0.000 1.0 Ba Ba6 1 0.500 0.000 0.500 1.0 Ba Ba7 1 0.000 0.500 0.500 1.0 Pr Pr8 1 0.750 0.750 0.750 1.0 Pr Pr9 1 0.750 0.250 0.250 1.0 Pr Pr10 1 0.250 0.750 0.250 1.0 Pr Pr11 1 0.250 0.250 0.750 1.0 Ti Ti12 1 0.250 0.250 0.250 1.0 Ti Ti13 1 0.250 0.750 0.750 1.0 Ti Ti14 1 0.750 0.250 0.750 1.0 Ti Ti15 1 0.750 0.750 0.250 1.0 O O16 1 0.239 0.262 0.479 1.0 O O17 1 0.239 0.738 0.521 1.0 O O18 1 0.761 0.262 0.521 1.0 O O19 1 0.761 0.738 0.479 1.0 O O20 1 0.262 0.479 0.239 1.0 O O21 1 0.738 0.521 0.239 1.0 O O22 1 0.262 0.521 0.761 1.0 O O23 1 0.738 0.479 0.761 1.0 O O24 1 0.479 0.239 0.262 1.0 O O25 1 0.521 0.239 0.738 1.0 O O26 1 0.521 0.761 0.262 1.0 O O27 1 0.479 0.761 0.738 1.0 O O28 1 0.261 0.238 0.021 1.0 O O29 1 0.261 0.762 0.979 1.0 O O30 1 0.739 0.238 0.979 1.0 O O31 1 0.739 0.762 0.021 1.0 O O32 1 0.238 0.021 0.261 1.0 O O33 1 0.762 0.979 0.261 1.0 O O34 1 0.238 0.979 0.739 1.0 O O35 1 0.762 0.021 0.739 1.0 O O36 1 0.021 0.261 0.238 1.0 O O37 1 0.979 0.261 0.762 1.0 O O38 1 0.979 0.739 0.238 1.0 O O39 1 0.021 0.739 0.762 1.0 [/CIF]

Al4Mo

Cm

monoclinic

Al4Mo crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. In the second Mo site, Mo(2) is bonded in a 11-coordinate geometry to one Al(1), one Al(2), one Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(6), and two equivalent Al(7) atoms. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. In the third Al site, Al(3) is bonded in a distorted linear geometry to one Mo(1), one Mo(2), and one Al(6) atom. In the fourth Al site, Al(4) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(6) atom. In the fifth Al site, Al(5) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(6) atom. In the sixth Al site, Al(6) is bonded in a 10-coordinate geometry to two equivalent Mo(2), one Al(3), one Al(4), one Al(5), two equivalent Al(6), and three equivalent Al(7) atoms. In the seventh Al site, Al(7) is bonded in a 2-coordinate geometry to two equivalent Mo(2) and three equivalent Al(6) atoms.

Al4Mo crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. There is one shorter (2.69 Å) and one longer (2.79 Å) Mo(1)-Al(1) bond length. There is one shorter (2.68 Å) and one longer (2.84 Å) Mo(1)-Al(2) bond length. Both Mo(1)-Al(3) bond lengths are 2.55 Å. Both Mo(1)-Al(4) bond lengths are 2.64 Å. Both Mo(1)-Al(5) bond lengths are 2.66 Å. In the second Mo site, Mo(2) is bonded in a 11-coordinate geometry to one Al(1), one Al(2), one Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(6), and two equivalent Al(7) atoms. The Mo(2)-Al(1) bond length is 2.85 Å. The Mo(2)-Al(2) bond length is 2.84 Å. The Mo(2)-Al(3) bond length is 2.55 Å. There is one shorter (2.70 Å) and one longer (2.76 Å) Mo(2)-Al(4) bond length. There is one shorter (2.72 Å) and one longer (2.76 Å) Mo(2)-Al(5) bond length. There is one shorter (2.73 Å) and one longer (2.80 Å) Mo(2)-Al(6) bond length. There is one shorter (2.71 Å) and one longer (2.78 Å) Mo(2)-Al(7) bond length. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. In the third Al site, Al(3) is bonded in a distorted linear geometry to one Mo(1), one Mo(2), and one Al(6) atom. The Al(3)-Al(6) bond length is 2.88 Å. In the fourth Al site, Al(4) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(6) atom. The Al(4)-Al(6) bond length is 3.01 Å. In the fifth Al site, Al(5) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(6) atom. The Al(5)-Al(6) bond length is 2.80 Å. In the sixth Al site, Al(6) is bonded in a 10-coordinate geometry to two equivalent Mo(2), one Al(3), one Al(4), one Al(5), two equivalent Al(6), and three equivalent Al(7) atoms. Both Al(6)-Al(6) bond lengths are 2.69 Å. There are a spread of Al(6)-Al(7) bond distances ranging from 2.67-2.87 Å. In the seventh Al site, Al(7) is bonded in a 2-coordinate geometry to two equivalent Mo(2) and three equivalent Al(6) atoms.

[CIF] data_Al4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.303 _cell_length_b 9.303 _cell_length_c 5.238 _cell_angle_alpha 87.184 _cell_angle_beta 87.184 _cell_angle_gamma 147.048 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4Mo _chemical_formula_sum 'Al12 Mo3' _cell_volume 242.856 _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 Al Al0 1 0.838 0.838 0.520 1.0 Al Al1 1 0.483 0.483 0.159 1.0 Al Al2 1 0.245 0.399 0.696 1.0 Al Al3 1 0.399 0.245 0.696 1.0 Al Al4 1 0.048 0.284 0.226 1.0 Al Al5 1 0.284 0.048 0.226 1.0 Al Al6 1 0.675 0.921 0.822 1.0 Al Al7 1 0.921 0.675 0.822 1.0 Al Al8 1 0.060 0.530 0.595 1.0 Al Al9 1 0.530 0.060 0.595 1.0 Al Al10 1 0.209 0.708 0.085 1.0 Al Al11 1 0.708 0.209 0.085 1.0 Mo Mo12 1 0.994 0.994 0.003 1.0 Mo Mo13 1 0.514 0.789 0.344 1.0 Mo Mo14 1 0.789 0.514 0.344 1.0 [/CIF]

KLi2FeO3

Cmcm

orthorhombic

KLi2FeO3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Li(1), and two equivalent Fe(1) atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Fe(1) atom.

KLi2FeO3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Both K(1)-O(1) bond lengths are 2.62 Å. There are two shorter (2.71 Å) and two longer (3.04 Å) K(1)-O(2) bond lengths. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 2.05 Å. Both Li(1)-O(2) bond lengths are 2.02 Å. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. Both Fe(1)-O(1) bond lengths are 1.94 Å. Both Fe(1)-O(2) bond lengths are 1.88 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Li(1), and two equivalent Fe(1) atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Fe(1) atom.

[CIF] data_KLi2FeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.499 _cell_length_b 5.499 _cell_length_c 6.125 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 106.836 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLi2FeO3 _chemical_formula_sum 'K2 Li4 Fe2 O6' _cell_volume 177.293 _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 0.675 0.675 0.750 1.0 K K1 1 0.325 0.325 0.250 1.0 Li Li2 1 0.768 0.232 0.500 1.0 Li Li3 1 0.768 0.232 1.000 1.0 Li Li4 1 0.232 0.768 0.500 1.0 Li Li5 1 0.232 0.768 1.000 1.0 Fe Fe6 1 0.818 0.818 0.250 1.0 Fe Fe7 1 0.182 0.182 0.750 1.0 O O8 1 0.000 0.000 0.000 1.0 O O9 1 0.000 0.000 0.500 1.0 O O10 1 0.484 0.840 0.250 1.0 O O11 1 0.840 0.484 0.250 1.0 O O12 1 0.516 0.160 0.750 1.0 O O13 1 0.160 0.516 0.750 1.0 [/CIF]

Ag3SbS3

R3c

trigonal

Ag3SbS3 crystallizes in the trigonal R3c space group. Ag(1) is bonded in a distorted T-shaped geometry to three equivalent S(1) atoms. Sb(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. S(1) is bonded to three equivalent Ag(1) and one Sb(1) atom to form corner-sharing SAg3Sb trigonal pyramids.

Ag3SbS3 crystallizes in the trigonal R3c space group. Ag(1) is bonded in a distorted T-shaped geometry to three equivalent S(1) atoms. There are a spread of Ag(1)-S(1) bond distances ranging from 2.43-2.79 Å. Sb(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. All Sb(1)-S(1) bond lengths are 2.48 Å. S(1) is bonded to three equivalent Ag(1) and one Sb(1) atom to form corner-sharing SAg3Sb trigonal pyramids.

[CIF] data_Ag3SbS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.006 _cell_length_b 7.006 _cell_length_c 7.006 _cell_angle_alpha 101.769 _cell_angle_beta 101.769 _cell_angle_gamma 101.769 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3SbS3 _chemical_formula_sum 'Ag6 Sb2 S6' _cell_volume 318.631 _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 Ag Ag0 1 0.414 0.740 0.952 1.0 Ag Ag1 1 0.952 0.414 0.740 1.0 Ag Ag2 1 0.914 0.452 0.240 1.0 Ag Ag3 1 0.452 0.240 0.914 1.0 Ag Ag4 1 0.740 0.952 0.414 1.0 Ag Ag5 1 0.240 0.914 0.452 1.0 Sb Sb6 1 0.506 0.506 0.506 1.0 Sb Sb7 1 0.006 0.006 0.006 1.0 S S8 1 0.098 0.765 0.751 1.0 S S9 1 0.765 0.751 0.098 1.0 S S10 1 0.265 0.598 0.251 1.0 S S11 1 0.598 0.251 0.265 1.0 S S12 1 0.751 0.098 0.765 1.0 S S13 1 0.251 0.265 0.598 1.0 [/CIF]

Mg2Si3

P1

triclinic

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to one Si(1), one Si(10), two equivalent Si(11), two equivalent Si(3), and two equivalent Si(6) atoms. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to one Si(2), one Si(5), one Si(9), two equivalent Si(12), and two equivalent Si(4) atoms. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(1), two equivalent Si(11), and two equivalent Si(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Si(4), two equivalent Si(1), two equivalent Si(12), and two equivalent Si(2) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(4), one Si(5), one Si(9), and two equivalent Si(12) atoms. In the sixth Mg site, Mg(6) is bonded in a 7-coordinate geometry to one Si(3), one Si(8), two equivalent Si(10), two equivalent Si(11), and two equivalent Si(6) atoms. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(5), one Si(9), two equivalent Si(7), and two equivalent Si(8) atoms. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Si(10), two equivalent Si(6), two equivalent Si(7), and two equivalent Si(8) atoms. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(1), and two equivalent Si(4) atoms to form a mixture of distorted edge and corner-sharing SiMg5Si3 hexagonal bipyramids. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), one Si(11), and two equivalent Si(1) atoms. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(2), one Si(12), and two equivalent Si(2) atoms. In the fifth Si site, Si(5) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(5), one Mg(7), one Si(7), and two equivalent Si(9) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(6), two equivalent Mg(8), one Si(10), and one Si(11) atom. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to two equivalent Mg(7), two equivalent Mg(8), one Si(5), one Si(8), and one Si(9) atom. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(7), two equivalent Mg(8), one Si(7), and two equivalent Si(10) atoms. In the ninth Si site, Si(9) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(5), one Mg(7), one Si(7), and two equivalent Si(5) atoms. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(8), two equivalent Mg(6), one Si(6), and two equivalent Si(8) atoms. In the eleventh Si site, Si(11) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(6), one Si(3), and one Si(6) atom. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), and one Si(4) atom.

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to one Si(1), one Si(10), two equivalent Si(11), two equivalent Si(3), and two equivalent Si(6) atoms. The Mg(1)-Si(1) bond length is 3.08 Å. The Mg(1)-Si(10) bond length is 2.84 Å. There is one shorter (2.73 Å) and one longer (2.75 Å) Mg(1)-Si(11) bond length. There is one shorter (2.86 Å) and one longer (2.92 Å) Mg(1)-Si(3) bond length. There is one shorter (2.86 Å) and one longer (2.93 Å) Mg(1)-Si(6) bond length. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to one Si(2), one Si(5), one Si(9), two equivalent Si(12), and two equivalent Si(4) atoms. The Mg(2)-Si(2) bond length is 3.01 Å. The Mg(2)-Si(5) bond length is 2.92 Å. The Mg(2)-Si(9) bond length is 2.82 Å. There is one shorter (2.80 Å) and one longer (2.87 Å) Mg(2)-Si(12) bond length. There is one shorter (2.81 Å) and one longer (2.84 Å) Mg(2)-Si(4) bond length. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(1), two equivalent Si(11), and two equivalent Si(2) atoms. The Mg(3)-Si(3) bond length is 3.00 Å. There is one shorter (2.93 Å) and one longer (3.08 Å) Mg(3)-Si(1) bond length. There is one shorter (2.74 Å) and one longer (2.90 Å) Mg(3)-Si(11) bond length. There is one shorter (2.80 Å) and one longer (3.04 Å) Mg(3)-Si(2) bond length. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Si(4), two equivalent Si(1), two equivalent Si(12), and two equivalent Si(2) atoms. The Mg(4)-Si(4) bond length is 2.90 Å. There is one shorter (2.79 Å) and one longer (3.18 Å) Mg(4)-Si(1) bond length. There is one shorter (2.70 Å) and one longer (2.83 Å) Mg(4)-Si(12) bond length. There is one shorter (2.95 Å) and one longer (3.03 Å) Mg(4)-Si(2) bond length. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(4), one Si(5), one Si(9), and two equivalent Si(12) atoms. The Mg(5)-Si(4) bond length is 3.01 Å. The Mg(5)-Si(5) bond length is 2.80 Å. The Mg(5)-Si(9) bond length is 2.70 Å. There is one shorter (2.68 Å) and one longer (2.83 Å) Mg(5)-Si(12) bond length. In the sixth Mg site, Mg(6) is bonded in a 7-coordinate geometry to one Si(3), one Si(8), two equivalent Si(10), two equivalent Si(11), and two equivalent Si(6) atoms. The Mg(6)-Si(3) bond length is 2.80 Å. The Mg(6)-Si(8) bond length is 3.14 Å. There is one shorter (2.86 Å) and one longer (2.87 Å) Mg(6)-Si(10) bond length. There is one shorter (2.86 Å) and one longer (2.93 Å) Mg(6)-Si(11) bond length. There is one shorter (2.75 Å) and one longer (2.76 Å) Mg(6)-Si(6) bond length. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(5), one Si(9), two equivalent Si(7), and two equivalent Si(8) atoms. The Mg(7)-Si(5) bond length is 2.74 Å. The Mg(7)-Si(9) bond length is 2.98 Å. There is one shorter (2.91 Å) and one longer (3.10 Å) Mg(7)-Si(7) bond length. Both Mg(7)-Si(8) bond lengths are 2.90 Å. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Si(10), two equivalent Si(6), two equivalent Si(7), and two equivalent Si(8) atoms. The Mg(8)-Si(10) bond length is 3.10 Å. There is one shorter (2.75 Å) and one longer (2.83 Å) Mg(8)-Si(6) bond length. There is one shorter (2.71 Å) and one longer (2.76 Å) Mg(8)-Si(7) bond length. There is one shorter (2.92 Å) and one longer (3.05 Å) Mg(8)-Si(8) bond length. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and two equivalent Si(3) atoms. The Si(1)-Si(2) bond length is 2.49 Å. There is one shorter (2.41 Å) and one longer (2.45 Å) Si(1)-Si(3) bond length. In the second Si site, Si(2) is bonded to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(1), and two equivalent Si(4) atoms to form a mixture of distorted edge and corner-sharing SiMg5Si3 hexagonal bipyramids. There is one shorter (2.42 Å) and one longer (2.46 Å) Si(2)-Si(4) bond length. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), one Si(11), and two equivalent Si(1) atoms. The Si(3)-Si(11) bond length is 2.46 Å. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(2), one Si(12), and two equivalent Si(2) atoms. The Si(4)-Si(12) bond length is 2.44 Å. In the fifth Si site, Si(5) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(5), one Mg(7), one Si(7), and two equivalent Si(9) atoms. The Si(5)-Si(7) bond length is 2.43 Å. There is one shorter (2.36 Å) and one longer (2.48 Å) Si(5)-Si(9) bond length. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(6), two equivalent Mg(8), one Si(10), and one Si(11) atom. The Si(6)-Si(10) bond length is 2.46 Å. The Si(6)-Si(11) bond length is 2.47 Å. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to two equivalent Mg(7), two equivalent Mg(8), one Si(5), one Si(8), and one Si(9) atom. The Si(7)-Si(8) bond length is 2.45 Å. The Si(7)-Si(9) bond length is 2.41 Å. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(7), two equivalent Mg(8), one Si(7), and two equivalent Si(10) atoms. Both Si(8)-Si(10) bond lengths are 2.44 Å. In the ninth Si site, Si(9) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(5), one Mg(7), one Si(7), and two equivalent Si(5) atoms. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(8), two equivalent Mg(6), one Si(6), and two equivalent Si(8) atoms. In the eleventh Si site, Si(11) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(6), one Si(3), and one Si(6) atom. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), and one Si(4) atom.

[CIF] data_Mg2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.784 _cell_length_b 5.889 _cell_length_c 17.369 _cell_angle_alpha 93.781 _cell_angle_beta 92.918 _cell_angle_gamma 97.956 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Si3 _chemical_formula_sum 'Mg8 Si12' _cell_volume 381.739 _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 Mg Mg0 1 0.297 0.924 0.217 1.0 Mg Mg1 1 0.814 0.127 0.795 1.0 Mg Mg2 1 0.346 0.160 0.062 1.0 Mg Mg3 1 0.779 0.847 0.946 1.0 Mg Mg4 1 0.673 0.613 0.727 1.0 Mg Mg5 1 0.422 0.484 0.283 1.0 Mg Mg6 1 0.001 0.569 0.551 1.0 Mg Mg7 1 0.390 0.257 0.436 1.0 Si Si8 1 0.182 0.658 0.058 1.0 Si Si9 1 0.912 0.355 0.956 1.0 Si Si10 1 0.698 0.607 0.142 1.0 Si Si11 1 0.400 0.421 0.872 1.0 Si Si12 1 0.085 0.953 0.651 1.0 Si Si13 1 0.859 0.167 0.320 1.0 Si Si14 1 0.880 0.070 0.527 1.0 Si Si15 1 0.518 0.759 0.446 1.0 Si Si16 1 0.618 0.208 0.641 1.0 Si Si17 1 0.005 0.794 0.358 1.0 Si Si18 1 0.859 0.238 0.181 1.0 Si Si19 1 0.264 0.788 0.830 1.0 [/CIF]

Cr(PO3)3

Cc

monoclinic

Cr(PO3)3 crystallizes in the monoclinic Cc space group. Cr(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 CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)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(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-39°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the third P site, P(3) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-36°. There are nine inequivalent O sites. In the first O site, O(9) is bonded in a linear geometry to one P(1) and one P(2) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom.

Cr(PO3)3 crystallizes in the monoclinic Cc space group. Cr(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 CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Cr(1)-O(1) bond length is 2.00 Å. The Cr(1)-O(2) bond length is 2.01 Å. The Cr(1)-O(3) bond length is 2.00 Å. The Cr(1)-O(4) bond length is 1.99 Å. The Cr(1)-O(5) bond length is 2.02 Å. The Cr(1)-O(6) bond length is 2.01 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-39°. The P(1)-O(5) bond length is 1.50 Å. The P(1)-O(6) bond length is 1.50 Å. The P(1)-O(8) bond length is 1.60 Å. The P(1)-O(9) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-42°. The P(2)-O(1) bond length is 1.50 Å. The P(2)-O(3) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.59 Å. The P(2)-O(9) bond length is 1.59 Å. In the third P site, P(3) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-36°. The P(3)-O(2) bond length is 1.50 Å. The P(3)-O(4) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.59 Å. The P(3)-O(8) bond length is 1.60 Å. There are nine inequivalent O sites. In the first O site, O(9) is bonded in a linear geometry to one P(1) and one P(2) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the ninth O site, O(8) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom.

[CIF] data_Cr(PO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.517 _cell_length_b 7.403 _cell_length_c 8.401 _cell_angle_alpha 86.283 _cell_angle_beta 67.178 _cell_angle_gamma 63.888 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr(PO3)3 _chemical_formula_sum 'Cr2 P6 O18' _cell_volume 332.707 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.993 0.499 0.998 1.0 Cr Cr1 1 0.010 0.999 0.498 1.0 O O2 1 0.327 0.775 0.334 1.0 O O3 1 0.064 0.275 0.834 1.0 O O4 1 0.752 0.688 0.899 1.0 O O5 1 0.160 0.188 0.399 1.0 O O6 1 0.156 0.948 0.676 1.0 O O7 1 0.720 0.448 0.176 1.0 O O8 1 0.224 0.291 0.091 1.0 O O9 1 0.893 0.791 0.591 1.0 O O10 1 0.847 0.041 0.328 1.0 O O11 1 0.283 0.541 0.828 1.0 O O12 1 0.700 0.231 0.665 1.0 O O13 1 0.903 0.731 0.165 1.0 O O14 1 0.300 0.453 0.301 1.0 O O15 1 0.447 0.953 0.801 1.0 O O16 1 0.667 0.587 0.653 1.0 O O17 1 0.592 0.087 0.153 1.0 O O18 1 0.045 0.978 0.001 1.0 O O19 1 0.477 0.478 0.501 1.0 P P20 1 0.527 0.450 0.673 1.0 P P21 1 0.850 0.950 0.173 1.0 P P22 1 0.165 0.049 0.820 1.0 P P23 1 0.466 0.549 0.320 1.0 P P24 1 0.705 0.751 0.739 1.0 P P25 1 0.306 0.251 0.239 1.0 [/CIF]

Li2MnF4

P2_1/c

monoclinic

Li2MnF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1) and three equivalent F(2) atoms to form distorted LiF4 tetrahedra that share corners with five equivalent Mn(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-80°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra and corners with ten equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to three equivalent Li(1) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids.

Li2MnF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1) and three equivalent F(2) atoms to form distorted LiF4 tetrahedra that share corners with five equivalent Mn(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-80°. The Li(1)-F(1) bond length is 1.94 Å. There are a spread of Li(1)-F(2) bond distances ranging from 1.91-1.99 Å. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra and corners with ten equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Mn(1)-F(2) bond lengths are 2.15 Å. There are two shorter (2.14 Å) and two longer (2.17 Å) Mn(1)-F(1) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to three equivalent Li(1) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids.

[CIF] data_Li2MnF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.386 _cell_length_b 5.519 _cell_length_c 5.972 _cell_angle_alpha 64.730 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnF4 _chemical_formula_sum 'Li4 Mn2 F8' _cell_volume 160.550 _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 0.534 0.622 0.653 1.0 Li Li1 1 0.966 0.122 0.653 1.0 Li Li2 1 0.466 0.378 0.347 1.0 Li Li3 1 0.034 0.878 0.347 1.0 Mn Mn4 1 0.500 0.000 0.000 1.0 Mn Mn5 1 0.000 0.500 0.000 1.0 F F6 1 0.158 0.224 0.874 1.0 F F7 1 0.352 0.720 0.349 1.0 F F8 1 0.842 0.776 0.126 1.0 F F9 1 0.648 0.280 0.651 1.0 F F10 1 0.148 0.220 0.349 1.0 F F11 1 0.342 0.724 0.874 1.0 F F12 1 0.852 0.780 0.651 1.0 F F13 1 0.658 0.276 0.126 1.0 [/CIF]

Fe3Al5O12

Cm

monoclinic

Fe3Al5O12 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), and two equivalent O(3) atoms to form FeO4 tetrahedra that share a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. In the second Fe site, Fe(2) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), and two equivalent O(7) atoms to form FeO4 tetrahedra that share a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), and two equivalent O(13) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(7)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(9), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the sixth Fe site, Fe(6) is bonded to one O(15), one O(17), and two equivalent O(11) atoms to form FeO4 tetrahedra that share a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(3)O6 octahedra. In the second Al site, Al(2) is bonded to one O(11), one O(14), one O(15), one O(4), one O(6), and one O(7) atom to form AlO6 octahedra that share a cornercorner with one Fe(4)O4 tetrahedra, a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, an edgeedge with one Al(4)O6 octahedra, an edgeedge with one Al(6)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. In the third Al site, Al(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. In the fourth Al site, Al(4) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(5)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(18) atom to form AlO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(6)O6 octahedra, edges with two equivalent Al(5)O6 octahedra, and edges with two equivalent Al(7)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(10), one O(15), two equivalent O(11), and two equivalent O(13) atoms to form AlO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra, an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. In the seventh Al site, Al(7) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(16) atoms to form AlO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(6)O6 octahedra, and edges with four equivalent Al(5)O6 octahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Al(3) atoms to form distorted OAl2Fe2 trigonal pyramids that share a cornercorner with one O(12)Al3Fe trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, corners with two equivalent O(9)Al3Fe trigonal pyramids, an edgeedge with one O(2)Al3Fe trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(3), one Al(1), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(9)Al3Fe trigonal pyramids, an edgeedge with one O(1)Al2Fe2 trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Al(1), and one Al(3) atom to form distorted OAl2Fe2 trigonal pyramids that share a cornercorner with one O(1)Al2Fe2 trigonal pyramid, a cornercorner with one O(3)Al2Fe2 trigonal pyramid, a cornercorner with one O(12)Al3Fe trigonal pyramid, a cornercorner with one O(9)Al3Fe trigonal pyramid, an edgeedge with one O(1)Al2Fe2 trigonal pyramid, an edgeedge with one O(3)Al2Fe2 trigonal pyramid, and an edgeedge with one O(2)Al3Fe trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Al(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), one Al(1), one Al(3), and one Al(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Al(2) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Al(2), and one Al(4) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(3) atoms. In the ninth O site, O(9) is bonded to one Fe(5), one Al(4), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(1)Al2Fe2 trigonal pyramids, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, and corners with two equivalent O(2)Al3Fe trigonal pyramids. In the tenth O site, O(10) is bonded to one Fe(4), one Al(6), and two equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(6), one Al(2), and one Al(6) atom. In the twelfth O site, O(12) is bonded to one Fe(1), one Al(7), and two equivalent Al(5) atoms to form distorted OAl3Fe trigonal pyramids that share a cornercorner with one O(1)Al2Fe2 trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, an edgeedge with one O(10)Al3Fe tetrahedra, and edges with two equivalent O(13)Al3Fe tetrahedra. In the thirteenth O site, O(13) is bonded to one Fe(4), one Al(5), one Al(6), and one Al(7) atom to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Al(2) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(6), and two equivalent Al(2) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Fe(2), one Al(5), and one Al(7) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(7), and two equivalent Al(5) atoms. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Al(5) atoms.

Fe3Al5O12 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), and two equivalent O(3) atoms to form FeO4 tetrahedra that share a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(12) bond length is 1.92 Å. Both Fe(1)-O(3) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. The Fe(2)-O(1) bond length is 2.19 Å. The Fe(2)-O(18) bond length is 1.95 Å. Both Fe(2)-O(16) bond lengths are 1.95 Å. Both Fe(2)-O(3) bond lengths are 2.19 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), and two equivalent O(7) atoms to form FeO4 tetrahedra that share a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(4) bond length is 1.96 Å. Both Fe(3)-O(7) bond lengths are 1.87 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(6), and two equivalent O(13) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(7)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Fe(4)-O(10) bond length is 1.97 Å. The Fe(4)-O(6) bond length is 1.87 Å. Both Fe(4)-O(13) bond lengths are 1.96 Å. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(9), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with three equivalent Al(4)O6 octahedra, and corners with four equivalent Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. The Fe(5)-O(14) bond length is 1.83 Å. The Fe(5)-O(9) bond length is 1.97 Å. Both Fe(5)-O(5) bond lengths are 1.95 Å. In the sixth Fe site, Fe(6) is bonded to one O(15), one O(17), and two equivalent O(11) atoms to form FeO4 tetrahedra that share a cornercorner with one Al(7)O6 octahedra, corners with two equivalent Al(5)O6 octahedra, corners with three equivalent Al(6)O6 octahedra, and corners with four equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. The Fe(6)-O(15) bond length is 1.95 Å. The Fe(6)-O(17) bond length is 1.92 Å. Both Fe(6)-O(11) bond lengths are 1.87 Å. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, and edges with four equivalent Al(3)O6 octahedra. The Al(1)-O(2) bond length is 1.99 Å. The Al(1)-O(8) bond length is 1.85 Å. Both Al(1)-O(3) bond lengths are 1.94 Å. Both Al(1)-O(5) bond lengths are 1.96 Å. In the second Al site, Al(2) is bonded to one O(11), one O(14), one O(15), one O(4), one O(6), and one O(7) atom to form AlO6 octahedra that share a cornercorner with one Fe(4)O4 tetrahedra, a cornercorner with one Fe(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, an edgeedge with one Al(4)O6 octahedra, an edgeedge with one Al(6)O6 octahedra, and edges with two equivalent Al(2)O6 octahedra. The Al(2)-O(11) bond length is 1.89 Å. The Al(2)-O(14) bond length is 1.92 Å. The Al(2)-O(15) bond length is 1.93 Å. The Al(2)-O(4) bond length is 1.98 Å. The Al(2)-O(6) bond length is 1.94 Å. The Al(2)-O(7) bond length is 1.93 Å. In the third Al site, Al(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(5)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(4)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(3)-O(1) bond length is 1.94 Å. The Al(3)-O(2) bond length is 1.98 Å. The Al(3)-O(3) bond length is 1.93 Å. The Al(3)-O(5) bond length is 1.99 Å. The Al(3)-O(8) bond length is 1.84 Å. The Al(3)-O(9) bond length is 2.00 Å. In the fourth Al site, Al(4) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 octahedra that share corners with three equivalent Fe(3)O4 tetrahedra, corners with three equivalent Fe(5)O4 tetrahedra, an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(3)O6 octahedra. The Al(4)-O(4) bond length is 1.96 Å. The Al(4)-O(9) bond length is 1.94 Å. Both Al(4)-O(5) bond lengths are 2.01 Å. Both Al(4)-O(7) bond lengths are 1.84 Å. In the fifth Al site, Al(5) is bonded to one O(10), one O(12), one O(13), one O(16), one O(17), and one O(18) atom to form AlO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(6)O6 octahedra, edges with two equivalent Al(5)O6 octahedra, and edges with two equivalent Al(7)O6 octahedra. The Al(5)-O(10) bond length is 1.98 Å. The Al(5)-O(12) bond length is 1.97 Å. The Al(5)-O(13) bond length is 1.97 Å. The Al(5)-O(16) bond length is 1.86 Å. The Al(5)-O(17) bond length is 1.99 Å. The Al(5)-O(18) bond length is 1.86 Å. In the sixth Al site, Al(6) is bonded to one O(10), one O(15), two equivalent O(11), and two equivalent O(13) atoms to form AlO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(6)O4 tetrahedra, an edgeedge with one Al(7)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. The Al(6)-O(10) bond length is 1.92 Å. The Al(6)-O(15) bond length is 1.99 Å. Both Al(6)-O(11) bond lengths are 1.84 Å. Both Al(6)-O(13) bond lengths are 1.98 Å. In the seventh Al site, Al(7) is bonded to one O(12), one O(17), two equivalent O(13), and two equivalent O(16) atoms to form AlO6 octahedra that share a cornercorner with one Fe(1)O4 tetrahedra, a cornercorner with one Fe(6)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Al(6)O6 octahedra, and edges with four equivalent Al(5)O6 octahedra. The Al(7)-O(12) bond length is 1.98 Å. The Al(7)-O(17) bond length is 1.99 Å. Both Al(7)-O(13) bond lengths are 1.95 Å. Both Al(7)-O(16) bond lengths are 1.86 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Al(3) atoms to form distorted OAl2Fe2 trigonal pyramids that share a cornercorner with one O(12)Al3Fe trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, corners with two equivalent O(9)Al3Fe trigonal pyramids, an edgeedge with one O(2)Al3Fe trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Fe(3), one Al(1), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(9)Al3Fe trigonal pyramids, an edgeedge with one O(1)Al2Fe2 trigonal pyramid, and edges with two equivalent O(3)Al2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Al(1), and one Al(3) atom to form distorted OAl2Fe2 trigonal pyramids that share a cornercorner with one O(1)Al2Fe2 trigonal pyramid, a cornercorner with one O(3)Al2Fe2 trigonal pyramid, a cornercorner with one O(12)Al3Fe trigonal pyramid, a cornercorner with one O(9)Al3Fe trigonal pyramid, an edgeedge with one O(1)Al2Fe2 trigonal pyramid, an edgeedge with one O(3)Al2Fe2 trigonal pyramid, and an edgeedge with one O(2)Al3Fe trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Al(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(5), one Al(1), one Al(3), and one Al(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Al(2) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Al(2), and one Al(4) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(3) atoms. In the ninth O site, O(9) is bonded to one Fe(5), one Al(4), and two equivalent Al(3) atoms to form distorted OAl3Fe trigonal pyramids that share corners with two equivalent O(1)Al2Fe2 trigonal pyramids, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, and corners with two equivalent O(2)Al3Fe trigonal pyramids. In the tenth O site, O(10) is bonded to one Fe(4), one Al(6), and two equivalent Al(5) atoms to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(6), one Al(2), and one Al(6) atom. In the twelfth O site, O(12) is bonded to one Fe(1), one Al(7), and two equivalent Al(5) atoms to form distorted OAl3Fe trigonal pyramids that share a cornercorner with one O(1)Al2Fe2 trigonal pyramid, corners with two equivalent O(3)Al2Fe2 trigonal pyramids, an edgeedge with one O(10)Al3Fe tetrahedra, and edges with two equivalent O(13)Al3Fe tetrahedra. In the thirteenth O site, O(13) is bonded to one Fe(4), one Al(5), one Al(6), and one Al(7) atom to form a mixture of distorted corner and edge-sharing OAl3Fe tetrahedra. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Al(2) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(6), and two equivalent Al(2) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Fe(2), one Al(5), and one Al(7) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Fe(6), one Al(7), and two equivalent Al(5) atoms. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Al(5) atoms.

[CIF] data_Al5(FeO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.780 _cell_length_b 5.780 _cell_length_c 14.274 _cell_angle_alpha 89.905 _cell_angle_beta 89.905 _cell_angle_gamma 59.986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al5(FeO4)3 _chemical_formula_sum 'Al10 Fe6 O24' _cell_volume 412.944 _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 Al Al0 1 0.669 0.669 0.833 1.0 Al Al1 1 0.002 0.498 0.497 1.0 Al Al2 1 0.669 0.158 0.833 1.0 Al Al3 1 0.838 0.838 0.659 1.0 Al Al4 1 0.158 0.669 0.833 1.0 Al Al5 1 0.827 0.334 0.167 1.0 Al Al6 1 0.159 0.159 0.338 1.0 Al Al7 1 0.498 0.002 0.497 1.0 Al Al8 1 0.335 0.335 0.167 1.0 Al Al9 1 0.334 0.827 0.167 1.0 Fe Fe10 1 0.165 0.165 0.962 1.0 Fe Fe11 1 0.499 0.499 0.012 1.0 Fe Fe12 1 0.494 0.494 0.622 1.0 Fe Fe13 1 0.829 0.829 0.292 1.0 Fe Fe14 1 0.169 0.169 0.699 1.0 Fe Fe15 1 0.505 0.505 0.380 1.0 O O16 1 0.342 0.342 0.905 1.0 O O17 1 0.498 0.498 0.762 1.0 O O18 1 0.342 0.811 0.905 1.0 O O19 1 0.811 0.342 0.905 1.0 O O20 1 0.680 0.680 0.578 1.0 O O21 1 0.531 0.980 0.750 1.0 O O22 1 0.980 0.531 0.750 1.0 O O23 1 0.821 0.821 0.423 1.0 O O24 1 0.656 0.136 0.585 1.0 O O25 1 0.833 0.833 0.893 1.0 O O26 1 0.136 0.656 0.585 1.0 O O27 1 0.985 0.985 0.748 1.0 O O28 1 0.016 0.016 0.249 1.0 O O29 1 0.866 0.340 0.415 1.0 O O30 1 0.340 0.866 0.415 1.0 O O31 1 0.165 0.165 0.097 1.0 O O32 1 0.021 0.458 0.247 1.0 O O33 1 0.177 0.177 0.571 1.0 O O34 1 0.458 0.021 0.247 1.0 O O35 1 0.319 0.319 0.421 1.0 O O36 1 0.198 0.649 0.099 1.0 O O37 1 0.649 0.198 0.099 1.0 O O38 1 0.499 0.499 0.246 1.0 O O39 1 0.650 0.650 0.098 1.0 [/CIF]

Lu2GeO5

P2_1/c

monoclinic

Lu2GeO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Lu site, Lu(2) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent Ge(1)O4 tetrahedra, edges with three equivalent Lu(2)O7 pentagonal bipyramids, and an edgeedge with one Ge(1)O4 tetrahedra. Ge(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form GeO4 tetrahedra that share corners with four equivalent Lu(2)O7 pentagonal bipyramids and an edgeedge with one Lu(2)O7 pentagonal bipyramid. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Lu(1) and one Ge(1) atom to form distorted OLu3Ge trigonal pyramids that share corners with two equivalent O(3)Lu3Ge tetrahedra, corners with five equivalent O(2)Lu4 tetrahedra, corners with four equivalent O(1)Lu3Ge trigonal pyramids, an edgeedge with one O(3)Lu3Ge tetrahedra, edges with two equivalent O(2)Lu4 tetrahedra, and an edgeedge with one O(1)Lu3Ge trigonal pyramid. In the second O site, O(2) is bonded to one Lu(2) and three equivalent Lu(1) atoms to form OLu4 tetrahedra that share a cornercorner with one O(3)Lu3Ge tetrahedra, corners with four equivalent O(2)Lu4 tetrahedra, corners with five equivalent O(1)Lu3Ge trigonal pyramids, an edgeedge with one O(2)Lu4 tetrahedra, edges with two equivalent O(3)Lu3Ge tetrahedra, and edges with two equivalent O(1)Lu3Ge trigonal pyramids. In the third O site, O(3) is bonded to one Lu(1), two equivalent Lu(2), and one Ge(1) atom to form distorted OLu3Ge tetrahedra that share a cornercorner with one O(2)Lu4 tetrahedra, corners with two equivalent O(3)Lu3Ge tetrahedra, corners with two equivalent O(1)Lu3Ge trigonal pyramids, edges with two equivalent O(2)Lu4 tetrahedra, and an edgeedge with one O(1)Lu3Ge trigonal pyramid. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Lu(2) and one Ge(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(2) and one Ge(1) atom.

Lu2GeO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to one O(3), three equivalent O(1), and three equivalent O(2) atoms. The Lu(1)-O(3) bond length is 2.27 Å. There are a spread of Lu(1)-O(1) bond distances ranging from 2.32-2.53 Å. There are a spread of Lu(1)-O(2) bond distances ranging from 2.18-2.30 Å. In the second Lu site, Lu(2) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent Ge(1)O4 tetrahedra, edges with three equivalent Lu(2)O7 pentagonal bipyramids, and an edgeedge with one Ge(1)O4 tetrahedra. The Lu(2)-O(2) bond length is 2.23 Å. There is one shorter (2.21 Å) and one longer (2.40 Å) Lu(2)-O(3) bond length. There is one shorter (2.30 Å) and one longer (2.31 Å) Lu(2)-O(4) bond length. There is one shorter (2.21 Å) and one longer (2.29 Å) Lu(2)-O(5) bond length. Ge(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form GeO4 tetrahedra that share corners with four equivalent Lu(2)O7 pentagonal bipyramids and an edgeedge with one Lu(2)O7 pentagonal bipyramid. The Ge(1)-O(1) bond length is 1.80 Å. The Ge(1)-O(3) bond length is 1.82 Å. The Ge(1)-O(4) bond length is 1.74 Å. The Ge(1)-O(5) bond length is 1.75 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Lu(1) and one Ge(1) atom to form distorted OLu3Ge trigonal pyramids that share corners with two equivalent O(3)Lu3Ge tetrahedra, corners with five equivalent O(2)Lu4 tetrahedra, corners with four equivalent O(1)Lu3Ge trigonal pyramids, an edgeedge with one O(3)Lu3Ge tetrahedra, edges with two equivalent O(2)Lu4 tetrahedra, and an edgeedge with one O(1)Lu3Ge trigonal pyramid. In the second O site, O(2) is bonded to one Lu(2) and three equivalent Lu(1) atoms to form OLu4 tetrahedra that share a cornercorner with one O(3)Lu3Ge tetrahedra, corners with four equivalent O(2)Lu4 tetrahedra, corners with five equivalent O(1)Lu3Ge trigonal pyramids, an edgeedge with one O(2)Lu4 tetrahedra, edges with two equivalent O(3)Lu3Ge tetrahedra, and edges with two equivalent O(1)Lu3Ge trigonal pyramids. In the third O site, O(3) is bonded to one Lu(1), two equivalent Lu(2), and one Ge(1) atom to form distorted OLu3Ge tetrahedra that share a cornercorner with one O(2)Lu4 tetrahedra, corners with two equivalent O(3)Lu3Ge tetrahedra, corners with two equivalent O(1)Lu3Ge trigonal pyramids, edges with two equivalent O(2)Lu4 tetrahedra, and an edgeedge with one O(1)Lu3Ge trigonal pyramid. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Lu(2) and one Ge(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(2) and one Ge(1) atom.

[CIF] data_Lu2GeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.870 _cell_length_b 6.634 _cell_length_c 9.180 _cell_angle_alpha 78.211 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2GeO5 _chemical_formula_sum 'Lu8 Ge4 O20' _cell_volume 409.601 _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 Lu Lu0 1 0.874 0.273 0.029 1.0 Lu Lu1 1 0.626 0.773 0.029 1.0 Lu Lu2 1 0.860 0.488 0.354 1.0 Lu Lu3 1 0.640 0.988 0.354 1.0 Lu Lu4 1 0.360 0.012 0.646 1.0 Lu Lu5 1 0.140 0.512 0.646 1.0 Lu Lu6 1 0.374 0.227 0.971 1.0 Lu Lu7 1 0.126 0.727 0.971 1.0 Ge Ge8 1 0.402 0.490 0.301 1.0 Ge Ge9 1 0.098 0.990 0.301 1.0 Ge Ge10 1 0.902 0.010 0.699 1.0 Ge Ge11 1 0.598 0.510 0.699 1.0 O O12 1 0.143 0.012 0.106 1.0 O O13 1 0.615 0.080 0.107 1.0 O O14 1 0.357 0.512 0.106 1.0 O O15 1 0.885 0.580 0.107 1.0 O O16 1 0.922 0.198 0.279 1.0 O O17 1 0.312 0.012 0.398 1.0 O O18 1 0.578 0.698 0.279 1.0 O O19 1 0.576 0.305 0.380 1.0 O O20 1 0.188 0.512 0.398 1.0 O O21 1 0.924 0.805 0.380 1.0 O O22 1 0.076 0.195 0.620 1.0 O O23 1 0.812 0.488 0.602 1.0 O O24 1 0.424 0.695 0.620 1.0 O O25 1 0.422 0.302 0.721 1.0 O O26 1 0.688 0.988 0.602 1.0 O O27 1 0.078 0.802 0.721 1.0 O O28 1 0.115 0.420 0.893 1.0 O O29 1 0.643 0.488 0.894 1.0 O O30 1 0.385 0.920 0.893 1.0 O O31 1 0.857 0.988 0.894 1.0 [/CIF]

Dy3FeB7

Cmcm

orthorhombic

Dy3FeB7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 11-coordinate geometry to two equivalent B(2), two equivalent B(4), three equivalent B(1), and four equivalent B(3) atoms. In the second Dy site, Dy(2) is bonded in a 10-coordinate geometry to four equivalent B(2) and six equivalent B(1) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(4), four equivalent B(2), and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), one B(2), and two equivalent B(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), two equivalent Fe(1), one B(1), one B(2), and one B(3) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Dy(1), two equivalent Fe(1), one B(2), one B(3), and one B(4) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to four equivalent Dy(1), two equivalent Fe(1), and two equivalent B(3) atoms.

Dy3FeB7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 11-coordinate geometry to two equivalent B(2), two equivalent B(4), three equivalent B(1), and four equivalent B(3) atoms. Both Dy(1)-B(2) bond lengths are 2.65 Å. Both Dy(1)-B(4) bond lengths are 2.65 Å. There is one shorter (2.65 Å) and two longer (2.71 Å) Dy(1)-B(1) bond lengths. There are two shorter (2.61 Å) and two longer (2.64 Å) Dy(1)-B(3) bond lengths. In the second Dy site, Dy(2) is bonded in a 10-coordinate geometry to four equivalent B(2) and six equivalent B(1) atoms. All Dy(2)-B(2) bond lengths are 2.62 Å. There are four shorter (2.66 Å) and two longer (2.67 Å) Dy(2)-B(1) bond lengths. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(4), four equivalent B(2), and four equivalent B(3) atoms. Both Fe(1)-B(4) bond lengths are 2.26 Å. All Fe(1)-B(2) bond lengths are 2.26 Å. All Fe(1)-B(3) bond lengths are 2.26 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), one B(2), and two equivalent B(1) atoms. The B(1)-B(2) bond length is 1.90 Å. Both B(1)-B(1) bond lengths are 1.94 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), two equivalent Fe(1), one B(1), one B(2), and one B(3) atom. The B(2)-B(2) bond length is 1.80 Å. The B(2)-B(3) bond length is 1.77 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Dy(1), two equivalent Fe(1), one B(2), one B(3), and one B(4) atom. The B(3)-B(3) bond length is 1.98 Å. The B(3)-B(4) bond length is 1.70 Å. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to four equivalent Dy(1), two equivalent Fe(1), and two equivalent B(3) atoms.

[CIF] data_Dy3FeB7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.029 _cell_length_b 8.029 _cell_length_c 9.295 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 155.497 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3FeB7 _chemical_formula_sum 'Dy6 Fe2 B14' _cell_volume 248.503 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.895 0.105 0.440 1.0 Dy Dy1 1 0.105 0.895 0.560 1.0 Dy Dy2 1 0.895 0.105 0.060 1.0 Dy Dy3 1 0.105 0.895 0.940 1.0 Dy Dy4 1 0.243 0.757 0.250 1.0 Dy Dy5 1 0.757 0.243 0.750 1.0 Fe Fe6 1 0.055 0.945 0.250 1.0 Fe Fe7 1 0.945 0.055 0.750 1.0 B B8 1 0.727 0.273 0.468 1.0 B B9 1 0.273 0.727 0.532 1.0 B B10 1 0.727 0.273 0.032 1.0 B B11 1 0.273 0.727 0.968 1.0 B B12 1 0.630 0.370 0.153 1.0 B B13 1 0.370 0.630 0.847 1.0 B B14 1 0.630 0.370 0.347 1.0 B B15 1 0.370 0.630 0.653 1.0 B B16 1 0.522 0.478 0.100 1.0 B B17 1 0.478 0.522 0.900 1.0 B B18 1 0.522 0.478 0.400 1.0 B B19 1 0.478 0.522 0.600 1.0 B B20 1 0.460 0.540 0.250 1.0 B B21 1 0.540 0.460 0.750 1.0 [/CIF]

Ca4N4Te

P-1

triclinic

Ca4N4Te crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted edge-sharing CaN5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a distorted see-saw-like geometry to two equivalent N(1) and two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Te(1) atom to form distorted NCa5Te octahedra that share corners with three equivalent N(4)Ca5 square pyramids, a cornercorner with one N(2)Ca4Te trigonal bipyramid, corners with two equivalent N(3)Ca4Te trigonal bipyramids, edges with two equivalent N(1)Ca5Te octahedra, edges with three equivalent N(4)Ca5 square pyramids, an edgeedge with one N(2)Ca4Te trigonal bipyramid, and an edgeedge with one N(3)Ca4Te trigonal bipyramid. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Te(1) atom to form distorted NCa4Te trigonal bipyramids that share a cornercorner with one N(1)Ca5Te octahedra, corners with two equivalent N(4)Ca5 square pyramids, corners with five equivalent N(3)Ca4Te trigonal bipyramids, an edgeedge with one N(1)Ca5Te octahedra, an edgeedge with one N(3)Ca4Te trigonal bipyramid, and edges with two equivalent N(2)Ca4Te trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Te(1) atom to form distorted NCa4Te trigonal bipyramids that share corners with two equivalent N(1)Ca5Te octahedra, a cornercorner with one N(4)Ca5 square pyramid, corners with five equivalent N(2)Ca4Te trigonal bipyramids, an edgeedge with one N(1)Ca5Te octahedra, an edgeedge with one N(4)Ca5 square pyramid, an edgeedge with one N(2)Ca4Te trigonal bipyramid, and an edgeedge with one N(3)Ca4Te trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-69°. In the fourth N site, N(4) is bonded to one Ca(1), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa5 square pyramids that share corners with three equivalent N(1)Ca5Te octahedra, a cornercorner with one N(3)Ca4Te trigonal bipyramid, corners with two equivalent N(2)Ca4Te trigonal bipyramids, edges with three equivalent N(1)Ca5Te octahedra, edges with two equivalent N(4)Ca5 square pyramids, and an edgeedge with one N(3)Ca4Te trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-81°. Te(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom.

Ca4N4Te crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. The Ca(1)-N(1) bond length is 2.74 Å. The Ca(1)-N(3) bond length is 2.52 Å. The Ca(1)-N(4) bond length is 2.36 Å. There is one shorter (2.60 Å) and one longer (2.69 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. There is one shorter (2.31 Å) and one longer (2.59 Å) Ca(2)-N(2) bond length. There is one shorter (2.45 Å) and one longer (2.50 Å) Ca(2)-N(3) bond length. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted edge-sharing CaN5 trigonal bipyramids. The Ca(3)-N(3) bond length is 2.48 Å. There is one shorter (2.43 Å) and one longer (2.69 Å) Ca(3)-N(1) bond length. There is one shorter (2.29 Å) and one longer (2.50 Å) Ca(3)-N(4) bond length. In the fourth Ca site, Ca(4) is bonded in a distorted see-saw-like geometry to two equivalent N(1) and two equivalent N(4) atoms. There is one shorter (2.54 Å) and one longer (2.55 Å) Ca(4)-N(1) bond length. There is one shorter (2.31 Å) and one longer (2.37 Å) Ca(4)-N(4) bond length. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Te(1) atom to form distorted NCa5Te octahedra that share corners with three equivalent N(4)Ca5 square pyramids, a cornercorner with one N(2)Ca4Te trigonal bipyramid, corners with two equivalent N(3)Ca4Te trigonal bipyramids, edges with two equivalent N(1)Ca5Te octahedra, edges with three equivalent N(4)Ca5 square pyramids, an edgeedge with one N(2)Ca4Te trigonal bipyramid, and an edgeedge with one N(3)Ca4Te trigonal bipyramid. The N(1)-Te(1) bond length is 2.00 Å. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Te(1) atom to form distorted NCa4Te trigonal bipyramids that share a cornercorner with one N(1)Ca5Te octahedra, corners with two equivalent N(4)Ca5 square pyramids, corners with five equivalent N(3)Ca4Te trigonal bipyramids, an edgeedge with one N(1)Ca5Te octahedra, an edgeedge with one N(3)Ca4Te trigonal bipyramid, and edges with two equivalent N(2)Ca4Te trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. The N(2)-Te(1) bond length is 2.04 Å. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and one Te(1) atom to form distorted NCa4Te trigonal bipyramids that share corners with two equivalent N(1)Ca5Te octahedra, a cornercorner with one N(4)Ca5 square pyramid, corners with five equivalent N(2)Ca4Te trigonal bipyramids, an edgeedge with one N(1)Ca5Te octahedra, an edgeedge with one N(4)Ca5 square pyramid, an edgeedge with one N(2)Ca4Te trigonal bipyramid, and an edgeedge with one N(3)Ca4Te trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-69°. The N(3)-Te(1) bond length is 2.04 Å. In the fourth N site, N(4) is bonded to one Ca(1), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa5 square pyramids that share corners with three equivalent N(1)Ca5Te octahedra, a cornercorner with one N(3)Ca4Te trigonal bipyramid, corners with two equivalent N(2)Ca4Te trigonal bipyramids, edges with three equivalent N(1)Ca5Te octahedra, edges with two equivalent N(4)Ca5 square pyramids, and an edgeedge with one N(3)Ca4Te trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-81°. Te(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom.

[CIF] data_Ca4TeN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.155 _cell_length_b 6.130 _cell_length_c 9.463 _cell_angle_alpha 80.549 _cell_angle_beta 75.461 _cell_angle_gamma 71.130 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4TeN4 _chemical_formula_sum 'Ca8 Te2 N8' _cell_volume 325.726 _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 0.764 0.565 0.197 1.0 Ca Ca1 1 0.236 0.435 0.803 1.0 Ca Ca2 1 0.744 0.221 0.981 1.0 Ca Ca3 1 0.256 0.779 0.019 1.0 Ca Ca4 1 0.727 0.475 0.571 1.0 Ca Ca5 1 0.273 0.525 0.429 1.0 Ca Ca6 1 0.246 0.988 0.567 1.0 Ca Ca7 1 0.754 0.012 0.433 1.0 Te Te8 1 0.724 0.831 0.798 1.0 Te Te9 1 0.276 0.169 0.202 1.0 N N10 1 0.973 0.738 0.619 1.0 N N11 1 0.027 0.262 0.381 1.0 N N12 1 0.919 0.782 0.952 1.0 N N13 1 0.081 0.218 0.048 1.0 N N14 1 0.567 0.575 0.827 1.0 N N15 1 0.433 0.425 0.173 1.0 N N16 1 0.550 0.756 0.408 1.0 N N17 1 0.450 0.244 0.592 1.0 [/CIF]

Rb2Cu4H3(S2O9)2H2O2

P-1

triclinic

Rb2Cu4H3(S2O9)2H2O2 crystallizes in the triclinic P-1 space group. The structure consists of two water molecules inside a Rb2Cu4H3(S2O9)2 framework. In the Rb2Cu4H3(S2O9)2 framework, there are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Rb site, Rb(2) is bonded in a 2-coordinate geometry to two equivalent O(9) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form distorted edge-sharing CuO4 trigonal pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(10), one O(2), one O(5), and one O(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(3) is bonded in a linear geometry to two equivalent O(6) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(3), and one O(8) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one S(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one Cu(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Cu(2) and one H(3) atom. In the seventh O site, O(8) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(9) is bonded in a distorted single-bond geometry to one Rb(2) and one S(2) atom. In the ninth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one S(1) atom.

Rb2Cu4H3(S2O9)2H2O2 crystallizes in the triclinic P-1 space group. The structure consists of two water molecules inside a Rb2Cu4H3(S2O9)2 framework. In the Rb2Cu4H3(S2O9)2 framework, there are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Rb(1)-O(3) bond lengths are 2.92 Å. Both Rb(1)-O(4) bond lengths are 3.07 Å. In the second Rb site, Rb(2) is bonded in a 2-coordinate geometry to two equivalent O(9) atoms. Both Rb(2)-O(9) bond lengths are 2.90 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form distorted edge-sharing CuO4 trigonal pyramids. The Cu(1)-O(1) bond length is 2.16 Å. The Cu(1)-O(4) bond length is 1.82 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) Cu(1)-O(5) bond length. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(10), one O(2), one O(5), and one O(6) atom. The Cu(2)-O(10) bond length is 1.97 Å. The Cu(2)-O(2) bond length is 2.04 Å. The Cu(2)-O(5) bond length is 1.88 Å. The Cu(2)-O(6) bond length is 2.01 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.98 Å. In the second H site, H(3) is bonded in a linear geometry to two equivalent O(6) atoms. Both H(3)-O(6) bond lengths are 1.22 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one O(10), one O(3), and one O(8) atom. The S(1)-O(10) bond length is 1.52 Å. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(8) bond length is 1.45 Å. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(9) atom. The S(2)-O(1) bond length is 1.46 Å. The S(2)-O(2) bond length is 1.49 Å. The S(2)-O(9) bond length is 1.46 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one S(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one Cu(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Cu(2) and one H(3) atom. In the seventh O site, O(8) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(9) is bonded in a distorted single-bond geometry to one Rb(2) and one S(2) atom. In the ninth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one S(1) atom.

[CIF] data_Rb2Cu4H5(SO5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.578 _cell_length_b 8.026 _cell_length_c 7.043 _cell_angle_alpha 88.239 _cell_angle_beta 64.334 _cell_angle_gamma 55.055 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Cu4H5(SO5)4 _chemical_formula_sum 'Rb2 Cu4 H5 S4 O20' _cell_volume 502.063 _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 0.000 0.500 0.500 1.0 Rb Rb1 1 0.500 0.500 0.500 1.0 Cu Cu2 1 0.102 0.289 0.908 1.0 Cu Cu3 1 0.243 0.527 0.013 1.0 Cu Cu4 1 0.898 0.711 0.092 1.0 Cu Cu5 1 0.757 0.473 0.987 1.0 H H6 1 0.313 0.190 0.551 1.0 H H7 1 0.254 0.759 0.363 1.0 H H8 1 0.500 0.500 0.000 1.0 H H9 1 0.746 0.241 0.637 1.0 H H10 1 0.687 0.810 0.449 1.0 S S11 1 0.574 0.943 0.070 1.0 S S12 1 0.016 0.966 0.835 1.0 S S13 1 0.984 0.034 0.165 1.0 S S14 1 0.426 0.057 0.930 1.0 O O15 1 0.068 0.115 0.134 1.0 O O16 1 0.051 0.825 0.211 1.0 O O17 1 0.279 0.144 0.119 1.0 O O18 1 0.237 0.169 0.614 1.0 O O19 1 0.114 0.505 0.971 1.0 O O20 1 0.372 0.561 0.076 1.0 O O21 1 0.296 0.770 0.213 1.0 O O22 1 0.501 0.126 0.246 1.0 O O23 1 0.178 0.815 0.683 1.0 O O24 1 0.426 0.232 0.841 1.0 O O25 1 0.574 0.768 0.159 1.0 O O26 1 0.822 0.185 0.317 1.0 O O27 1 0.499 0.874 0.754 1.0 O O28 1 0.704 0.230 0.787 1.0 O O29 1 0.628 0.439 0.924 1.0 O O30 1 0.886 0.495 0.029 1.0 O O31 1 0.763 0.831 0.386 1.0 O O32 1 0.721 0.856 0.881 1.0 O O33 1 0.949 0.175 0.789 1.0 O O34 1 0.932 0.885 0.866 1.0 [/CIF]

FePO4

P3_121

trigonal

FePO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom.

FePO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 1.87 Å. Both Fe(1)-O(2) bond lengths are 1.86 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. Both P(1)-O(1) bond lengths are 1.53 Å. Both P(1)-O(2) bond lengths are 1.53 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom.

[CIF] data_FePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.049 _cell_length_b 5.049 _cell_length_c 11.272 _cell_angle_alpha 89.998 _cell_angle_beta 90.002 _cell_angle_gamma 120.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePO4 _chemical_formula_sum 'Fe3 P3 O12' _cell_volume 248.881 _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 Fe Fe0 1 0.542 0.542 0.000 1.0 Fe Fe1 1 0.000 0.458 0.667 1.0 Fe Fe2 1 0.458 0.000 0.333 1.0 P P3 1 0.543 0.543 0.500 1.0 P P4 1 1.000 0.457 0.167 1.0 P P5 1 0.457 1.000 0.833 1.0 O O6 1 0.263 0.411 0.125 1.0 O O7 1 0.589 0.852 0.459 1.0 O O8 1 0.148 0.737 0.792 1.0 O O9 1 0.852 0.589 0.541 1.0 O O10 1 0.737 0.148 0.208 1.0 O O11 1 0.411 0.263 0.875 1.0 O O12 1 0.416 0.317 0.396 1.0 O O13 1 0.683 0.099 0.730 1.0 O O14 1 0.901 0.584 0.063 1.0 O O15 1 0.099 0.683 0.270 1.0 O O16 1 0.584 0.901 0.937 1.0 O O17 1 0.317 0.416 0.604 1.0 [/CIF]

Mn2CdTe3

P-3m1

trigonal

Mn2CdTe3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mn(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form MnTe6 octahedra that share corners with three equivalent Mn(1)Te6 octahedra, corners with three equivalent Cd(1)Te6 octahedra, edges with three equivalent Cd(1)Te6 octahedra, and edges with nine equivalent Mn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Cd(1) is bonded to six equivalent Te(2) atoms to form CdTe6 octahedra that share corners with six equivalent Mn(1)Te6 octahedra, edges with six equivalent Mn(1)Te6 octahedra, and edges with six equivalent Cd(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to six equivalent Mn(1) atoms to form TeMn6 octahedra that share corners with six equivalent Te(2)Mn3Cd3 octahedra, edges with six equivalent Te(2)Mn3Cd3 octahedra, and edges with six equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Te site, Te(2) is bonded to three equivalent Mn(1) and three equivalent Cd(1) atoms to form TeMn3Cd3 octahedra that share corners with three equivalent Te(2)Mn3Cd3 octahedra, corners with three equivalent Te(1)Mn6 octahedra, edges with three equivalent Te(1)Mn6 octahedra, and edges with nine equivalent Te(2)Mn3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

Mn2CdTe3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mn(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form MnTe6 octahedra that share corners with three equivalent Mn(1)Te6 octahedra, corners with three equivalent Cd(1)Te6 octahedra, edges with three equivalent Cd(1)Te6 octahedra, and edges with nine equivalent Mn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. All Mn(1)-Te(1) bond lengths are 2.88 Å. All Mn(1)-Te(2) bond lengths are 2.83 Å. Cd(1) is bonded to six equivalent Te(2) atoms to form CdTe6 octahedra that share corners with six equivalent Mn(1)Te6 octahedra, edges with six equivalent Mn(1)Te6 octahedra, and edges with six equivalent Cd(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cd(1)-Te(2) bond lengths are 3.09 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to six equivalent Mn(1) atoms to form TeMn6 octahedra that share corners with six equivalent Te(2)Mn3Cd3 octahedra, edges with six equivalent Te(2)Mn3Cd3 octahedra, and edges with six equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Te site, Te(2) is bonded to three equivalent Mn(1) and three equivalent Cd(1) atoms to form TeMn3Cd3 octahedra that share corners with three equivalent Te(2)Mn3Cd3 octahedra, corners with three equivalent Te(1)Mn6 octahedra, edges with three equivalent Te(1)Mn6 octahedra, and edges with nine equivalent Te(2)Mn3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

[CIF] data_Mn2CdTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.077 _cell_length_b 4.077 _cell_length_c 10.464 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CdTe3 _chemical_formula_sum 'Mn2 Cd1 Te3' _cell_volume 150.602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.333 0.667 0.659 1.0 Mn Mn1 1 0.667 0.333 0.341 1.0 Cd Cd2 1 0.000 0.000 0.000 1.0 Te Te3 1 0.000 0.000 0.500 1.0 Te Te4 1 0.333 0.667 0.191 1.0 Te Te5 1 0.667 0.333 0.809 1.0 [/CIF]

Y5Co5Ga

Cmcm

orthorhombic

Y5Co5Ga crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to three equivalent Co(3) and four equivalent Co(1) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to two equivalent Co(1), four equivalent Co(2), and three equivalent Ga(1) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to two equivalent Co(2), two equivalent Co(3), three equivalent Co(1), and one Ga(1) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), three equivalent Y(3), one Co(2), and one Co(3) atom. In the second Co site, Co(2) is bonded in a 10-coordinate geometry to two equivalent Y(3), four equivalent Y(2), one Co(1), one Co(2), and two equivalent Ga(1) atoms. In the third Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Y(1), four equivalent Y(3), and two equivalent Co(1) atoms. Ga(1) is bonded to two equivalent Y(3), six equivalent Y(2), and four equivalent Co(2) atoms to form a mixture of distorted edge and face-sharing GaY8Co4 cuboctahedra.

Y5Co5Ga crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to three equivalent Co(3) and four equivalent Co(1) atoms. There are two shorter (2.91 Å) and one longer (3.12 Å) Y(1)-Co(3) bond length. All Y(1)-Co(1) bond lengths are 3.05 Å. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to two equivalent Co(1), four equivalent Co(2), and three equivalent Ga(1) atoms. Both Y(2)-Co(1) bond lengths are 2.90 Å. There is one shorter (2.91 Å) and three longer (3.01 Å) Y(2)-Co(2) bond lengths. There is one shorter (3.11 Å) and two longer (3.41 Å) Y(2)-Ga(1) bond lengths. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to two equivalent Co(2), two equivalent Co(3), three equivalent Co(1), and one Ga(1) atom. Both Y(3)-Co(2) bond lengths are 3.06 Å. Both Y(3)-Co(3) bond lengths are 2.99 Å. There are two shorter (2.88 Å) and one longer (3.17 Å) Y(3)-Co(1) bond length. The Y(3)-Ga(1) bond length is 3.13 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), three equivalent Y(3), one Co(2), and one Co(3) atom. The Co(1)-Co(2) bond length is 2.29 Å. The Co(1)-Co(3) bond length is 2.24 Å. In the second Co site, Co(2) is bonded in a 10-coordinate geometry to two equivalent Y(3), four equivalent Y(2), one Co(1), one Co(2), and two equivalent Ga(1) atoms. The Co(2)-Co(2) bond length is 2.53 Å. Both Co(2)-Ga(1) bond lengths are 2.46 Å. In the third Co site, Co(3) is bonded in a 9-coordinate geometry to three equivalent Y(1), four equivalent Y(3), and two equivalent Co(1) atoms. Ga(1) is bonded to two equivalent Y(3), six equivalent Y(2), and four equivalent Co(2) atoms to form a mixture of distorted edge and face-sharing GaY8Co4 cuboctahedra.

[CIF] data_Y5GaCo5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.549 _cell_length_b 5.549 _cell_length_c 20.150 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 135.356 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y5GaCo5 _chemical_formula_sum 'Y10 Ga2 Co10' _cell_volume 436.004 _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 Y Y0 1 0.269 0.731 0.250 1.0 Y Y1 1 0.274 0.726 0.066 1.0 Y Y2 1 0.016 0.984 0.845 1.0 Y Y3 1 0.731 0.269 0.750 1.0 Y Y4 1 0.726 0.274 0.566 1.0 Y Y5 1 0.984 0.016 0.345 1.0 Y Y6 1 0.016 0.984 0.655 1.0 Y Y7 1 0.726 0.274 0.934 1.0 Y Y8 1 0.984 0.016 0.155 1.0 Y Y9 1 0.274 0.726 0.434 1.0 Ga Ga10 1 0.000 0.000 0.500 1.0 Ga Ga11 1 0.000 0.000 0.000 1.0 Co Co12 1 0.324 0.676 0.652 1.0 Co Co13 1 0.566 0.434 0.447 1.0 Co Co14 1 0.427 0.573 0.750 1.0 Co Co15 1 0.434 0.566 0.947 1.0 Co Co16 1 0.573 0.427 0.250 1.0 Co Co17 1 0.434 0.566 0.553 1.0 Co Co18 1 0.676 0.324 0.348 1.0 Co Co19 1 0.676 0.324 0.152 1.0 Co Co20 1 0.566 0.434 0.053 1.0 Co Co21 1 0.324 0.676 0.848 1.0 [/CIF]

RbYO3

Pm-3m

cubic

RbYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to twelve equivalent O(1) atoms to form RbO12 cuboctahedra that share corners with twelve equivalent Rb(1)O12 cuboctahedra, faces with six equivalent Rb(1)O12 cuboctahedra, and faces with eight equivalent Y(1)O6 octahedra. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent Y(1)O6 octahedra and faces with eight equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Y(1) atoms.

RbYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to twelve equivalent O(1) atoms to form RbO12 cuboctahedra that share corners with twelve equivalent Rb(1)O12 cuboctahedra, faces with six equivalent Rb(1)O12 cuboctahedra, and faces with eight equivalent Y(1)O6 octahedra. All Rb(1)-O(1) bond lengths are 3.21 Å. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent Y(1)O6 octahedra and faces with eight equivalent Rb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Y(1)-O(1) bond lengths are 2.27 Å. O(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Y(1) atoms.

[CIF] data_RbYO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.543 _cell_length_b 4.543 _cell_length_c 4.543 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbYO3 _chemical_formula_sum 'Rb1 Y1 O3' _cell_volume 93.768 _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 0.000 0.000 0.000 1.0 Y Y1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

Cs4Li(Pb2O3)2

C2

monoclinic

Cs4Li(Pb2O3)2 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. In the second Pb site, Pb(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2), one Li(1), one Pb(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(2), one Li(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(2) atoms to form a mixture of face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of face, corner, and edge-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°.

Cs4Li(Pb2O3)2 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. The Cs(1)-O(3) bond length is 3.16 Å. There is one shorter (3.16 Å) and one longer (3.18 Å) Cs(1)-O(4) bond length. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Cs(2)-O(2) bond length is 3.34 Å. The Cs(2)-O(3) bond length is 3.18 Å. There is one shorter (3.56 Å) and one longer (3.60 Å) Cs(2)-O(1) bond length. There is one shorter (3.12 Å) and one longer (3.34 Å) Cs(2)-O(4) bond length. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 1.92 Å. Both Li(1)-O(1) bond lengths are 1.89 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. The Pb(1)-O(1) bond length is 2.28 Å. The Pb(1)-O(2) bond length is 2.29 Å. The Pb(1)-O(4) bond length is 2.24 Å. In the second Pb site, Pb(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. The Pb(2)-O(1) bond length is 2.24 Å. The Pb(2)-O(3) bond length is 2.25 Å. The Pb(2)-O(4) bond length is 2.23 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2), one Li(1), one Pb(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(2), one Li(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(2) atoms to form a mixture of face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of face, corner, and edge-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°.

[CIF] data_Cs4Li(Pb2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.303 _cell_length_b 8.050 _cell_length_c 8.303 _cell_angle_alpha 114.206 _cell_angle_beta 111.945 _cell_angle_gamma 103.648 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Li(Pb2O3)2 _chemical_formula_sum 'Cs4 Li1 Pb4 O6' _cell_volume 416.811 _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 0.041 0.029 0.994 1.0 Cs Cs1 1 0.542 0.013 0.534 1.0 Cs Cs2 1 0.465 0.471 0.012 1.0 Cs Cs3 1 0.022 0.487 0.529 1.0 Li Li4 1 0.709 0.750 0.959 1.0 Pb Pb5 1 0.551 0.525 0.520 1.0 Pb Pb6 1 0.968 0.966 0.497 1.0 Pb Pb7 1 0.496 0.975 0.026 1.0 Pb Pb8 1 0.030 0.534 0.002 1.0 O O9 1 0.775 0.558 0.809 1.0 O O10 1 0.751 0.942 0.217 1.0 O O11 1 0.503 0.750 0.753 1.0 O O12 1 0.002 0.250 0.752 1.0 O O13 1 0.758 0.743 0.504 1.0 O O14 1 0.262 0.757 0.016 1.0 [/CIF]

Ta3InO9

Pnma

orthorhombic

Ta3InO9 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O7 pentagonal bipyramids, and edges with two equivalent Ta(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. In the second Ta site, Ta(2) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(2)O7 pentagonal bipyramids, an edgeedge with one Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. In(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first 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 second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one In(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(2) and one In(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ta(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ta(2) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one In(1) atom.

Ta3InO9 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O7 pentagonal bipyramids, and edges with two equivalent Ta(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. Both Ta(1)-O(1) bond lengths are 2.01 Å. Both Ta(1)-O(2) bond lengths are 2.03 Å. Both Ta(1)-O(6) bond lengths are 1.98 Å. In the second Ta site, Ta(2) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(2)O7 pentagonal bipyramids, an edgeedge with one Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. The Ta(2)-O(4) bond length is 1.97 Å. The Ta(2)-O(5) bond length is 1.94 Å. The Ta(2)-O(6) bond length is 2.28 Å. There is one shorter (2.08 Å) and one longer (2.13 Å) Ta(2)-O(1) bond length. There is one shorter (1.99 Å) and one longer (2.07 Å) Ta(2)-O(3) bond length. In(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(6) atoms. The In(1)-O(2) bond length is 2.28 Å. Both In(1)-O(3) bond lengths are 2.25 Å. Both In(1)-O(6) bond lengths are 2.26 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 Ta(1) and two equivalent Ta(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one In(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(2) and one In(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ta(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ta(2) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one In(1) atom.

[CIF] data_Ta3InO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.399 _cell_length_b 7.640 _cell_length_c 12.717 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3InO9 _chemical_formula_sum 'Ta12 In4 O36' _cell_volume 621.742 _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 0.000 0.000 1.0 Ta Ta1 1 0.000 0.500 0.000 1.0 Ta Ta2 1 0.206 0.003 0.713 1.0 Ta Ta3 1 0.206 0.497 0.713 1.0 Ta Ta4 1 0.294 0.503 0.213 1.0 Ta Ta5 1 0.294 0.997 0.213 1.0 Ta Ta6 1 0.500 0.000 0.500 1.0 Ta Ta7 1 0.500 0.500 0.500 1.0 Ta Ta8 1 0.706 0.003 0.787 1.0 Ta Ta9 1 0.706 0.497 0.787 1.0 Ta Ta10 1 0.794 0.503 0.287 1.0 Ta Ta11 1 0.794 0.997 0.287 1.0 In In12 1 0.052 0.250 0.452 1.0 In In13 1 0.448 0.750 0.952 1.0 In In14 1 0.552 0.250 0.048 1.0 In In15 1 0.948 0.750 0.548 1.0 O O16 1 0.016 0.041 0.844 1.0 O O17 1 0.016 0.459 0.844 1.0 O O18 1 0.095 0.750 0.978 1.0 O O19 1 0.101 0.036 0.333 1.0 O O20 1 0.101 0.464 0.333 1.0 O O21 1 0.167 0.250 0.674 1.0 O O22 1 0.211 0.750 0.701 1.0 O O23 1 0.205 0.549 0.537 1.0 O O24 1 0.205 0.951 0.537 1.0 O O25 1 0.295 0.049 0.037 1.0 O O26 1 0.295 0.451 0.037 1.0 O O27 1 0.289 0.250 0.201 1.0 O O28 1 0.333 0.750 0.174 1.0 O O29 1 0.399 0.536 0.833 1.0 O O30 1 0.399 0.964 0.833 1.0 O O31 1 0.405 0.250 0.478 1.0 O O32 1 0.484 0.541 0.344 1.0 O O33 1 0.484 0.959 0.344 1.0 O O34 1 0.516 0.041 0.656 1.0 O O35 1 0.516 0.459 0.656 1.0 O O36 1 0.595 0.750 0.522 1.0 O O37 1 0.601 0.036 0.167 1.0 O O38 1 0.601 0.464 0.167 1.0 O O39 1 0.667 0.250 0.826 1.0 O O40 1 0.711 0.750 0.799 1.0 O O41 1 0.705 0.549 0.963 1.0 O O42 1 0.705 0.951 0.963 1.0 O O43 1 0.795 0.049 0.463 1.0 O O44 1 0.795 0.451 0.463 1.0 O O45 1 0.789 0.250 0.299 1.0 O O46 1 0.833 0.750 0.326 1.0 O O47 1 0.899 0.536 0.667 1.0 O O48 1 0.899 0.964 0.667 1.0 O O49 1 0.905 0.250 0.022 1.0 O O50 1 0.984 0.541 0.156 1.0 O O51 1 0.984 0.959 0.156 1.0 [/CIF]

FeSc2S4

Fd-3m

cubic

FeSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Sc(1) is bonded to six equivalent S(1) atoms to form ScS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with six equivalent Sc(1)S6 octahedra. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with twelve equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Sc(1) and one Fe(1) atom.

FeSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Sc(1) is bonded to six equivalent S(1) atoms to form ScS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra and edges with six equivalent Sc(1)S6 octahedra. All Sc(1)-S(1) bond lengths are 2.59 Å. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with twelve equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe(1)-S(1) bond lengths are 2.34 Å. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Sc(1) and one Fe(1) atom.

[CIF] data_Sc2FeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.429 _cell_length_b 7.429 _cell_length_c 7.429 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FeS4 _chemical_formula_sum 'Sc4 Fe2 S8' _cell_volume 289.932 _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 0.125 0.125 0.125 1.0 Sc Sc1 1 0.625 0.125 0.125 1.0 Sc Sc2 1 0.125 0.125 0.625 1.0 Sc Sc3 1 0.125 0.625 0.125 1.0 Fe Fe4 1 0.750 0.750 0.750 1.0 Fe Fe5 1 0.500 0.500 0.500 1.0 S S6 1 0.879 0.364 0.879 1.0 S S7 1 0.371 0.371 0.886 1.0 S S8 1 0.371 0.371 0.371 1.0 S S9 1 0.886 0.371 0.371 1.0 S S10 1 0.879 0.879 0.879 1.0 S S11 1 0.364 0.879 0.879 1.0 S S12 1 0.371 0.886 0.371 1.0 S S13 1 0.879 0.879 0.364 1.0 [/CIF]

Co3W

P6_3/mmc

hexagonal

Co3W is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. W(1) is bonded to twelve Co(1,1) atoms to form WCo12 cuboctahedra that share corners with six equivalent W(1)Co12 cuboctahedra; corners with twelve Co(1,1)Co8W4 cuboctahedra; edges with eighteen Co(1,1)Co8W4 cuboctahedra; faces with eight equivalent W(1)Co12 cuboctahedra; and faces with twelve Co(1,1)Co8W4 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent W(1) and eight Co(1,1) atoms to form distorted CoCo8W4 cuboctahedra that share corners with four equivalent W(1)Co12 cuboctahedra; corners with fourteen Co(1,1)Co8W4 cuboctahedra; edges with six equivalent W(1)Co12 cuboctahedra; edges with twelve Co(1,1)Co8W4 cuboctahedra; faces with four equivalent W(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Co8W4 cuboctahedra. In the second Co site, Co(1) is bonded to four equivalent W(1) and eight Co(1,1) atoms to form distorted CoCo8W4 cuboctahedra that share corners with four equivalent W(1)Co12 cuboctahedra; corners with fourteen equivalent Co(1)Co8W4 cuboctahedra; edges with six equivalent W(1)Co12 cuboctahedra; edges with twelve Co(1,1)Co8W4 cuboctahedra; faces with four equivalent W(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Co8W4 cuboctahedra.

Co3W is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. W(1) is bonded to twelve Co(1,1) atoms to form WCo12 cuboctahedra that share corners with six equivalent W(1)Co12 cuboctahedra; corners with twelve Co(1,1)Co8W4 cuboctahedra; edges with eighteen Co(1,1)Co8W4 cuboctahedra; faces with eight equivalent W(1)Co12 cuboctahedra; and faces with twelve Co(1,1)Co8W4 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.54 Å) W(1)-Co(1,1) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent W(1) and eight Co(1,1) atoms to form distorted CoCo8W4 cuboctahedra that share corners with four equivalent W(1)Co12 cuboctahedra; corners with fourteen Co(1,1)Co8W4 cuboctahedra; edges with six equivalent W(1)Co12 cuboctahedra; edges with twelve Co(1,1)Co8W4 cuboctahedra; faces with four equivalent W(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Co8W4 cuboctahedra. There are a spread of Co(1)-Co(1,1) bond distances ranging from 2.47-2.59 Å. In the second Co site, Co(1) is bonded to four equivalent W(1) and eight Co(1,1) atoms to form distorted CoCo8W4 cuboctahedra that share corners with four equivalent W(1)Co12 cuboctahedra; corners with fourteen equivalent Co(1)Co8W4 cuboctahedra; edges with six equivalent W(1)Co12 cuboctahedra; edges with twelve Co(1,1)Co8W4 cuboctahedra; faces with four equivalent W(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Co8W4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.59 Å) Co(1)-Co(1) bond lengths.

[CIF] data_Co3W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.055 _cell_length_b 5.055 _cell_length_c 4.117 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3W _chemical_formula_sum 'Co6 W2' _cell_volume 91.116 _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 0.837 0.674 0.250 1.0 Co Co1 1 0.163 0.837 0.750 1.0 Co Co2 1 0.674 0.837 0.750 1.0 Co Co3 1 0.326 0.163 0.250 1.0 Co Co4 1 0.837 0.163 0.250 1.0 Co Co5 1 0.163 0.326 0.750 1.0 W W6 1 0.333 0.667 0.250 1.0 W W7 1 0.667 0.333 0.750 1.0 [/CIF]

Li9Mn2Co5O16

P1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(16), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)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 8-9°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(15), one O(2), one O(4), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(12), one O(3), one O(4), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixth Li site, Li(6) is bonded to one O(12), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the seventh Li site, Li(7) is bonded to one O(13), one O(15), one O(16), one O(2), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the eighth Li site, Li(8) is bonded to one O(1), one O(14), one O(15), one O(16), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the ninth Li site, Li(9) is bonded to one O(11), one O(12), one O(14), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(15), one O(16), one O(2), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(15), one O(16), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the third Co site, Co(3) is bonded to one O(11), one O(12), one O(13), one O(3), one O(5), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fourth Co site, Co(4) is bonded to one O(13), one O(14), one O(16), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the fifth Co site, Co(5) is bonded to one O(13), one O(14), one O(15), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(8), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li4Co2 octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(16)Li3MnCo2 octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, and edges with two equivalent O(15)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(7), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(12)Li4MnCo octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(16)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(16)Li3MnCo2 octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(12)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(15)Li3MnCo2 octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(12)Li4MnCo octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(11)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the fifth O site, O(5) is bonded to one Li(3), one Li(5), one Li(6), one Li(9), one Co(3), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(15)Li3MnCo2 octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, and edges with two equivalent O(12)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Li(6), one Li(9), one Co(3), and one Co(4) atom to form OLi4Co2 octahedra that share a cornercorner with one O(10)Li3Mn2Co octahedra, a cornercorner with one O(16)Li3MnCo2 octahedra, corners with two equivalent O(14)Li4Co2 octahedra, corners with two equivalent O(12)Li4MnCo octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(11)Li4Co2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the seventh O site, O(7) is bonded to one Li(5), one Li(7), one Li(8), one Mn(1), one Co(4), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(10)Li3Mn2Co octahedra, a cornercorner with one O(11)Li4Co2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(16)Li3MnCo2 octahedra, and edges with two equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the eighth O site, O(8) is bonded to one Li(6), one Li(7), one Li(8), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li3MnCo2 octahedra, a cornercorner with one O(12)Li4MnCo octahedra, corners with two equivalent O(16)Li3MnCo2 octahedra, corners with two equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Li(5), one Li(9), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(7)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with two equivalent O(12)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Li(6), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li4Co2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(11)Li4Co2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(7), one Co(3), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, and edges with two equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourteenth O site, O(14) is bonded to one Li(5), one Li(6), one Li(8), one Li(9), one Co(4), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(7), one Li(8), one Mn(1), one Co(1), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(5)Li4Co2 octahedra, a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(7), one Li(8), one Mn(1), one Co(1), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Co2 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(16), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)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 8-9°. The Li(1)-O(1) bond length is 2.11 Å. The Li(1)-O(10) bond length is 2.14 Å. The Li(1)-O(16) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.16 Å. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(9) bond length is 2.09 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(15), one O(2), one O(4), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. The Li(2)-O(1) bond length is 2.18 Å. The Li(2)-O(10) bond length is 2.29 Å. The Li(2)-O(15) bond length is 2.04 Å. The Li(2)-O(2) bond length is 2.22 Å. The Li(2)-O(4) bond length is 2.00 Å. The Li(2)-O(9) bond length is 2.17 Å. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. The Li(3)-O(11) bond length is 2.18 Å. The Li(3)-O(12) bond length is 2.08 Å. The Li(3)-O(3) bond length is 2.11 Å. The Li(3)-O(4) bond length is 2.21 Å. The Li(3)-O(5) bond length is 2.04 Å. The Li(3)-O(9) bond length is 2.27 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(12), one O(3), one O(4), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Li(4)-O(10) bond length is 2.22 Å. The Li(4)-O(11) bond length is 2.06 Å. The Li(4)-O(12) bond length is 2.07 Å. The Li(4)-O(3) bond length is 2.23 Å. The Li(4)-O(4) bond length is 2.31 Å. The Li(4)-O(6) bond length is 2.12 Å. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. The Li(5)-O(11) bond length is 2.19 Å. The Li(5)-O(13) bond length is 2.14 Å. The Li(5)-O(14) bond length is 2.15 Å. The Li(5)-O(5) bond length is 2.21 Å. The Li(5)-O(6) bond length is 2.11 Å. The Li(5)-O(7) bond length is 2.25 Å. In the sixth Li site, Li(6) is bonded to one O(12), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Li(6)-O(12) bond length is 2.20 Å. The Li(6)-O(13) bond length is 2.10 Å. The Li(6)-O(14) bond length is 2.11 Å. The Li(6)-O(5) bond length is 2.02 Å. The Li(6)-O(6) bond length is 2.11 Å. The Li(6)-O(8) bond length is 2.29 Å. In the seventh Li site, Li(7) is bonded to one O(13), one O(15), one O(16), one O(2), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. The Li(7)-O(13) bond length is 2.04 Å. The Li(7)-O(15) bond length is 2.32 Å. The Li(7)-O(16) bond length is 2.24 Å. The Li(7)-O(2) bond length is 2.16 Å. The Li(7)-O(7) bond length is 2.11 Å. The Li(7)-O(8) bond length is 2.16 Å. In the eighth Li site, Li(8) is bonded to one O(1), one O(14), one O(15), one O(16), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Li(8)-O(1) bond length is 2.22 Å. The Li(8)-O(14) bond length is 2.01 Å. The Li(8)-O(15) bond length is 2.19 Å. The Li(8)-O(16) bond length is 2.11 Å. The Li(8)-O(7) bond length is 2.06 Å. The Li(8)-O(8) bond length is 2.15 Å. In the ninth Li site, Li(9) is bonded to one O(11), one O(12), one O(14), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. The Li(9)-O(11) bond length is 2.08 Å. The Li(9)-O(12) bond length is 2.09 Å. The Li(9)-O(14) bond length is 2.11 Å. The Li(9)-O(4) bond length is 2.11 Å. The Li(9)-O(5) bond length is 2.12 Å. The Li(9)-O(6) bond length is 2.14 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(15), one O(16), one O(2), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(10) bond length is 1.97 Å. The Mn(1)-O(15) bond length is 1.94 Å. The Mn(1)-O(16) bond length is 1.93 Å. The Mn(1)-O(2) bond length is 1.98 Å. The Mn(1)-O(7) bond length is 1.91 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Mn(2)-O(10) bond length is 2.01 Å. The Mn(2)-O(12) bond length is 1.88 Å. The Mn(2)-O(2) bond length is 2.03 Å. The Mn(2)-O(3) bond length is 1.92 Å. The Mn(2)-O(4) bond length is 1.91 Å. The Mn(2)-O(9) bond length is 1.96 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(15), one O(16), one O(2), one O(8), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Co(1)-O(1) bond length is 2.15 Å. The Co(1)-O(15) bond length is 1.97 Å. The Co(1)-O(16) bond length is 2.11 Å. The Co(1)-O(2) bond length is 2.00 Å. The Co(1)-O(8) bond length is 1.88 Å. The Co(1)-O(9) bond length is 1.91 Å. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. The Co(2)-O(1) bond length is 1.94 Å. The Co(2)-O(10) bond length is 2.00 Å. The Co(2)-O(11) bond length is 1.88 Å. The Co(2)-O(3) bond length is 2.12 Å. The Co(2)-O(4) bond length is 1.95 Å. The Co(2)-O(9) bond length is 2.17 Å. In the third Co site, Co(3) is bonded to one O(11), one O(12), one O(13), one O(3), one O(5), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)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, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Co(3)-O(11) bond length is 2.02 Å. The Co(3)-O(12) bond length is 2.04 Å. The Co(3)-O(13) bond length is 2.03 Å. The Co(3)-O(3) bond length is 2.06 Å. The Co(3)-O(5) bond length is 1.96 Å. The Co(3)-O(6) bond length is 2.08 Å. In the fourth Co site, Co(4) is bonded to one O(13), one O(14), one O(16), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-15°. The Co(4)-O(13) bond length is 2.02 Å. The Co(4)-O(14) bond length is 2.05 Å. The Co(4)-O(16) bond length is 2.11 Å. The Co(4)-O(6) bond length is 1.85 Å. The Co(4)-O(7) bond length is 2.09 Å. The Co(4)-O(8) bond length is 2.13 Å. In the fifth Co site, Co(5) is bonded to one O(13), one O(14), one O(15), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. The Co(5)-O(13) bond length is 2.06 Å. The Co(5)-O(14) bond length is 1.88 Å. The Co(5)-O(15) bond length is 2.16 Å. The Co(5)-O(5) bond length is 1.96 Å. The Co(5)-O(7) bond length is 2.11 Å. The Co(5)-O(8) bond length is 2.05 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(8), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(11)Li4Co2 octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(16)Li3MnCo2 octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, and edges with two equivalent O(15)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(7), one Mn(1), one Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(12)Li4MnCo octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(16)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Mn(2), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(13)Li3Co3 octahedra, a cornercorner with one O(16)Li3MnCo2 octahedra, corners with two equivalent O(9)Li3MnCo2 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(12)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Li(9), one Mn(2), and one Co(2) atom to form OLi4MnCo octahedra that share a cornercorner with one O(15)Li3MnCo2 octahedra, a cornercorner with one O(14)Li4Co2 octahedra, corners with two equivalent O(10)Li3Mn2Co octahedra, corners with two equivalent O(12)Li4MnCo octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3MnCo2 octahedra, and edges with two equivalent O(11)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the fifth O site, O(5) is bonded to one Li(3), one Li(5), one Li(6), one Li(9), one Co(3), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(15)Li3MnCo2 octahedra, a cornercorner with one O(9)Li3MnCo2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(14)Li4Co2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, and edges with two equivalent O(12)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Li(6), one Li(9), one Co(3), and one Co(4) atom to form OLi4Co2 octahedra that share a cornercorner with one O(10)Li3Mn2Co octahedra, a cornercorner with one O(16)Li3MnCo2 octahedra, corners with two equivalent O(14)Li4Co2 octahedra, corners with two equivalent O(12)Li4MnCo octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(11)Li4Co2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the seventh O site, O(7) is bonded to one Li(5), one Li(7), one Li(8), one Mn(1), one Co(4), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(10)Li3Mn2Co octahedra, a cornercorner with one O(11)Li4Co2 octahedra, corners with two equivalent O(13)Li3Co3 octahedra, corners with two equivalent O(15)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(16)Li3MnCo2 octahedra, and edges with two equivalent O(14)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the eighth O site, O(8) is bonded to one Li(6), one Li(7), one Li(8), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li3MnCo2 octahedra, a cornercorner with one O(12)Li4MnCo octahedra, corners with two equivalent O(16)Li3MnCo2 octahedra, corners with two equivalent O(14)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(10)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(7)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Co2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, and edges with two equivalent O(9)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Li(5), one Li(9), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(7)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with two equivalent O(12)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Li(6), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(6)Li4Co2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(11)Li4Co2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(7), one Co(3), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(14)Li4Co2 octahedra, and edges with two equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourteenth O site, O(14) is bonded to one Li(5), one Li(6), one Li(8), one Li(9), one Co(4), and one Co(5) atom to form OLi4Co2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(15)Li3MnCo2 octahedra, an edgeedge with one O(16)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, an edgeedge with one O(12)Li4MnCo octahedra, edges with two equivalent O(13)Li3Co3 octahedra, edges with two equivalent O(7)Li3MnCo2 octahedra, and edges with two equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(7), one Li(8), one Mn(1), one Co(1), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(5)Li4Co2 octahedra, a cornercorner with one O(4)Li4MnCo octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(7), one Li(8), one Mn(1), one Co(1), and one Co(4) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(6)Li4Co2 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(13)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3MnCo2 octahedra, an edgeedge with one O(14)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(15)Li3MnCo2 octahedra, and edges with two equivalent O(7)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.112 _cell_length_b 5.890 _cell_length_c 10.439 _cell_angle_alpha 74.416 _cell_angle_beta 76.219 _cell_angle_gamma 74.141 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 286.594 _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 0.503 0.811 0.126 1.0 Li Li1 1 0.496 0.317 0.126 1.0 Li Li2 1 0.499 0.428 0.384 1.0 Li Li3 1 0.501 0.928 0.382 1.0 Li Li4 1 0.507 0.070 0.622 1.0 Li Li5 1 0.505 0.562 0.622 1.0 Li Li6 1 0.497 0.694 0.868 1.0 Li Li7 1 0.497 0.190 0.872 1.0 Li Li8 1 0.999 0.253 0.499 1.0 Mn Mn9 1 1.000 0.002 0.000 1.0 Mn Mn10 1 0.003 0.615 0.253 1.0 Co Co11 1 0.994 0.504 0.001 1.0 Co Co12 1 0.005 0.117 0.252 1.0 Co Co13 1 0.001 0.745 0.501 1.0 Co Co14 1 0.004 0.885 0.739 1.0 Co Co15 1 0.992 0.376 0.742 1.0 O O16 1 0.223 0.144 0.072 1.0 O O17 1 0.218 0.672 0.061 1.0 O O18 1 0.238 0.760 0.310 1.0 O O19 1 0.224 0.297 0.300 1.0 O O20 1 0.235 0.430 0.565 1.0 O O21 1 0.238 0.903 0.573 1.0 O O22 1 0.227 0.036 0.825 1.0 O O23 1 0.208 0.529 0.826 1.0 O O24 1 0.777 0.480 0.178 1.0 O O25 1 0.789 0.951 0.186 1.0 O O26 1 0.783 0.076 0.425 1.0 O O27 1 0.773 0.597 0.422 1.0 O O28 1 0.758 0.721 0.687 1.0 O O29 1 0.761 0.225 0.695 1.0 O O30 1 0.776 0.324 0.949 1.0 O O31 1 0.772 0.860 0.936 1.0 [/CIF]

LiFe5(OF2)4

P1

triclinic

LiFe5(OF2)4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(6), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing FeO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one F(3), one F(4), one F(5), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(5), one F(6), one F(7), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom.

LiFe5(OF2)4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. The Li(1)-F(3) bond length is 1.94 Å. The Li(1)-F(4) bond length is 1.94 Å. The Li(1)-F(5) bond length is 2.20 Å. The Li(1)-F(6) bond length is 1.94 Å. The Li(1)-F(7) bond length is 2.20 Å. The Li(1)-F(8) bond length is 1.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(6), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-F(1) bond length is 2.03 Å. The Fe(1)-F(2) bond length is 2.03 Å. The Fe(1)-F(6) bond length is 1.99 Å. The Fe(1)-F(8) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. The Fe(2)-O(3) bond length is 1.96 Å. The Fe(2)-O(4) bond length is 1.96 Å. The Fe(2)-F(1) bond length is 2.03 Å. The Fe(2)-F(2) bond length is 2.03 Å. The Fe(2)-F(3) bond length is 1.99 Å. The Fe(2)-F(4) bond length is 1.99 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing FeO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(3) bond length is 2.00 Å. The Fe(3)-O(4) bond length is 2.00 Å. The Fe(3)-F(1) bond length is 2.20 Å. The Fe(3)-F(2) bond length is 2.20 Å. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one F(3), one F(4), one F(5), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. The Fe(4)-O(3) bond length is 1.95 Å. The Fe(4)-O(4) bond length is 1.95 Å. The Fe(4)-F(3) bond length is 2.06 Å. The Fe(4)-F(4) bond length is 2.06 Å. The Fe(4)-F(5) bond length is 2.07 Å. The Fe(4)-F(7) bond length is 2.06 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(5), one F(6), one F(7), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. The Fe(5)-O(1) bond length is 1.95 Å. The Fe(5)-O(2) bond length is 1.95 Å. The Fe(5)-F(5) bond length is 2.06 Å. The Fe(5)-F(6) bond length is 2.07 Å. The Fe(5)-F(7) bond length is 2.06 Å. The Fe(5)-F(8) bond length is 2.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom.

[CIF] data_LiFe5(OF2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.518 _cell_length_b 5.656 _cell_length_c 8.735 _cell_angle_alpha 81.168 _cell_angle_beta 108.408 _cell_angle_gamma 119.138 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe5(OF2)4 _chemical_formula_sum 'Li1 Fe5 O4 F8' _cell_volume 225.945 _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 0.000 0.334 1.0 Fe Fe1 1 0.005 0.000 0.011 1.0 Fe Fe2 1 0.328 1.000 0.656 1.0 Fe Fe3 1 0.916 0.500 0.833 1.0 Fe Fe4 1 0.258 0.500 0.515 1.0 Fe Fe5 1 0.575 0.500 0.151 1.0 O O6 1 0.806 0.604 0.999 1.0 O O7 1 0.193 0.396 0.999 1.0 O O8 1 0.536 0.396 0.667 1.0 O O9 1 0.131 0.604 0.667 1.0 F F10 1 0.138 0.945 0.833 1.0 F F11 1 0.693 0.055 0.835 1.0 F F12 1 0.468 0.917 0.498 1.0 F F13 1 0.032 0.083 0.497 1.0 F F14 1 0.889 0.445 0.333 1.0 F F15 1 0.385 0.083 0.170 1.0 F F16 1 0.444 0.555 0.333 1.0 F F17 1 0.785 0.917 0.170 1.0 [/CIF]

LiAs

P2_1/c

monoclinic

LiAs 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 6-coordinate geometry to three equivalent As(1) and three equivalent As(2) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent As(1) and three equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and two equivalent As(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and two equivalent As(1) atoms.

LiAs 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 6-coordinate geometry to three equivalent As(1) and three equivalent As(2) atoms. There are two shorter (2.65 Å) and one longer (2.81 Å) Li(1)-As(1) bond length. There are a spread of Li(1)-As(2) bond distances ranging from 2.73-2.95 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent As(1) and three equivalent As(2) atoms. There are a spread of Li(2)-As(1) bond distances ranging from 2.82-2.93 Å. There are a spread of Li(2)-As(2) bond distances ranging from 2.65-2.75 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and two equivalent As(2) atoms. There is one shorter (2.46 Å) and one longer (2.48 Å) As(1)-As(2) bond length. In the second As site, As(2) is bonded in a 8-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and two equivalent As(1) atoms.

[CIF] data_LiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.208 _cell_length_b 5.814 _cell_length_c 9.520 _cell_angle_alpha 94.537 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAs _chemical_formula_sum 'Li8 As8' _cell_volume 287.389 _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 Li Li0 1 0.833 0.321 0.551 1.0 Li Li1 1 0.333 0.179 0.949 1.0 Li Li2 1 0.167 0.679 0.449 1.0 Li Li3 1 0.667 0.821 0.051 1.0 Li Li4 1 0.083 0.597 0.829 1.0 Li Li5 1 0.583 0.903 0.671 1.0 Li Li6 1 0.917 0.403 0.171 1.0 Li Li7 1 0.417 0.097 0.329 1.0 As As8 1 0.333 0.312 0.601 1.0 As As9 1 0.833 0.188 0.899 1.0 As As10 1 0.667 0.688 0.399 1.0 As As11 1 0.167 0.812 0.101 1.0 As As12 1 0.577 0.497 0.800 1.0 As As13 1 0.077 0.003 0.700 1.0 As As14 1 0.423 0.503 0.200 1.0 As As15 1 0.923 0.997 0.300 1.0 [/CIF]

MgYb2Se4

Pnma

orthorhombic

MgYb2Se4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form YbSe6 octahedra that share corners with two equivalent Yb(2)Se7 pentagonal bipyramids, edges with two equivalent Yb(1)Se6 octahedra, and edges with four equivalent Yb(2)Se7 pentagonal bipyramids. In the second Yb site, Yb(2) is bonded to one Se(2), two equivalent Se(3), and four equivalent Se(1) atoms to form distorted YbSe7 pentagonal bipyramids that share corners with two equivalent Yb(1)Se6 octahedra, corners with six equivalent Yb(2)Se7 pentagonal bipyramids, and edges with four equivalent Yb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), and two equivalent Yb(2) atoms. In the second Se site, Se(2) is bonded to one Mg(1), one Yb(2), and two equivalent Yb(1) atoms to form distorted SeYb3Mg trigonal pyramids that share corners with three equivalent Se(3)Yb4Mg trigonal bipyramids, corners with two equivalent Se(2)Yb3Mg trigonal pyramids, and edges with two equivalent Se(3)Yb4Mg trigonal bipyramids. In the third Se site, Se(3) is bonded to one Mg(1), two equivalent Yb(1), and two equivalent Yb(2) atoms to form SeYb4Mg trigonal bipyramids that share corners with four equivalent Se(3)Yb4Mg trigonal bipyramids, corners with three equivalent Se(2)Yb3Mg trigonal pyramids, and edges with two equivalent Se(2)Yb3Mg trigonal pyramids.

MgYb2Se4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. The Mg(1)-Se(2) bond length is 2.63 Å. The Mg(1)-Se(3) bond length is 2.52 Å. Both Mg(1)-Se(1) bond lengths are 2.53 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form YbSe6 octahedra that share corners with two equivalent Yb(2)Se7 pentagonal bipyramids, edges with two equivalent Yb(1)Se6 octahedra, and edges with four equivalent Yb(2)Se7 pentagonal bipyramids. Both Yb(1)-Se(1) bond lengths are 2.96 Å. Both Yb(1)-Se(2) bond lengths are 3.06 Å. Both Yb(1)-Se(3) bond lengths are 2.91 Å. In the second Yb site, Yb(2) is bonded to one Se(2), two equivalent Se(3), and four equivalent Se(1) atoms to form distorted YbSe7 pentagonal bipyramids that share corners with two equivalent Yb(1)Se6 octahedra, corners with six equivalent Yb(2)Se7 pentagonal bipyramids, and edges with four equivalent Yb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. The Yb(2)-Se(2) bond length is 2.91 Å. There is one shorter (2.99 Å) and one longer (3.21 Å) Yb(2)-Se(3) bond length. There are two shorter (3.00 Å) and two longer (3.20 Å) Yb(2)-Se(1) bond lengths. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mg(1), one Yb(1), and two equivalent Yb(2) atoms. In the second Se site, Se(2) is bonded to one Mg(1), one Yb(2), and two equivalent Yb(1) atoms to form distorted SeYb3Mg trigonal pyramids that share corners with three equivalent Se(3)Yb4Mg trigonal bipyramids, corners with two equivalent Se(2)Yb3Mg trigonal pyramids, and edges with two equivalent Se(3)Yb4Mg trigonal bipyramids. In the third Se site, Se(3) is bonded to one Mg(1), two equivalent Yb(1), and two equivalent Yb(2) atoms to form SeYb4Mg trigonal bipyramids that share corners with four equivalent Se(3)Yb4Mg trigonal bipyramids, corners with three equivalent Se(2)Yb3Mg trigonal pyramids, and edges with two equivalent Se(2)Yb3Mg trigonal pyramids.

[CIF] data_Yb2MgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.337 _cell_length_b 9.026 _cell_length_c 7.468 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2MgSe4 _chemical_formula_sum 'Yb8 Mg4 Se16' _cell_volume 764.215 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.500 1.0 Yb Yb1 1 0.500 0.000 0.000 1.0 Yb Yb2 1 0.500 0.500 0.000 1.0 Yb Yb3 1 0.000 0.500 0.500 1.0 Yb Yb4 1 0.212 0.750 0.918 1.0 Yb Yb5 1 0.788 0.250 0.082 1.0 Yb Yb6 1 0.288 0.250 0.418 1.0 Yb Yb7 1 0.712 0.750 0.582 1.0 Mg Mg8 1 0.114 0.250 0.944 1.0 Mg Mg9 1 0.886 0.750 0.056 1.0 Mg Mg10 1 0.386 0.750 0.444 1.0 Mg Mg11 1 0.614 0.250 0.556 1.0 Se Se12 1 0.201 0.050 0.745 1.0 Se Se13 1 0.799 0.950 0.255 1.0 Se Se14 1 0.299 0.950 0.245 1.0 Se Se15 1 0.701 0.050 0.755 1.0 Se Se16 1 0.701 0.450 0.755 1.0 Se Se17 1 0.299 0.550 0.245 1.0 Se Se18 1 0.799 0.550 0.255 1.0 Se Se19 1 0.201 0.450 0.745 1.0 Se Se20 1 0.078 0.750 0.251 1.0 Se Se21 1 0.922 0.250 0.749 1.0 Se Se22 1 0.422 0.250 0.751 1.0 Se Se23 1 0.578 0.750 0.249 1.0 Se Se24 1 0.045 0.250 0.264 1.0 Se Se25 1 0.955 0.750 0.736 1.0 Se Se26 1 0.455 0.750 0.764 1.0 Se Se27 1 0.545 0.250 0.236 1.0 [/CIF]

YNiH3SO7

Pnma

orthorhombic

YNiH3SO7 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(5) atoms. Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to one Y(1), one Ni(1), and one S(1) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Y(1), two equivalent Ni(1), and one H(1) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Y(1), one Ni(1), and one H(2) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Y(1) and one S(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one S(1) atom.

YNiH3SO7 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(5) atoms. The Y(1)-O(4) bond length is 2.29 Å. There is one shorter (2.51 Å) and one longer (2.58 Å) Y(1)-O(1) bond length. Both Y(1)-O(3) bond lengths are 2.78 Å. There are two shorter (2.32 Å) and two longer (2.40 Å) Y(1)-O(5) bond lengths. Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both Ni(1)-O(3) bond lengths are 2.08 Å. Both Ni(1)-O(4) bond lengths are 2.04 Å. Both Ni(1)-O(5) bond lengths are 2.08 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.98 Å. 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. The S(1)-O(1) bond length is 1.50 Å. The S(1)-O(2) bond length is 1.48 Å. Both S(1)-O(3) bond lengths are 1.49 Å. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to one Y(1), one Ni(1), and one S(1) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Y(1), two equivalent Ni(1), and one H(1) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Y(1), one Ni(1), and one H(2) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Y(1) and one S(1) atom. In the fifth O site, O(2) is bonded in a single-bond geometry to one S(1) atom.

[CIF] data_YNiH3SO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.973 _cell_length_b 7.369 _cell_length_c 10.371 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiH3SO7 _chemical_formula_sum 'Y4 Ni4 H12 S4 O28' _cell_volume 532.848 _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 Y Y0 1 0.235 0.250 0.801 1.0 Y Y1 1 0.735 0.250 0.699 1.0 Y Y2 1 0.765 0.750 0.199 1.0 Y Y3 1 0.265 0.750 0.301 1.0 Ni Ni4 1 0.000 0.000 0.000 1.0 Ni Ni5 1 0.500 0.500 0.500 1.0 Ni Ni6 1 0.000 0.500 0.000 1.0 Ni Ni7 1 0.500 0.000 0.500 1.0 H H8 1 0.230 0.250 0.072 1.0 H H9 1 0.730 0.250 0.428 1.0 H H10 1 0.770 0.750 0.928 1.0 H H11 1 0.270 0.750 0.572 1.0 H H12 1 0.971 0.952 0.761 1.0 H H13 1 0.471 0.548 0.739 1.0 H H14 1 0.029 0.452 0.239 1.0 H H15 1 0.529 0.048 0.261 1.0 H H16 1 0.029 0.048 0.239 1.0 H H17 1 0.529 0.452 0.261 1.0 H H18 1 0.971 0.548 0.761 1.0 H H19 1 0.471 0.952 0.739 1.0 S S20 1 0.621 0.250 0.053 1.0 S S21 1 0.121 0.250 0.447 1.0 S S22 1 0.379 0.750 0.947 1.0 S S23 1 0.879 0.750 0.553 1.0 O O24 1 0.552 0.250 0.916 1.0 O O25 1 0.052 0.250 0.584 1.0 O O26 1 0.448 0.750 0.084 1.0 O O27 1 0.948 0.750 0.416 1.0 O O28 1 0.460 0.250 0.145 1.0 O O29 1 0.960 0.250 0.355 1.0 O O30 1 0.540 0.750 0.855 1.0 O O31 1 0.040 0.750 0.645 1.0 O O32 1 0.262 0.916 0.925 1.0 O O33 1 0.762 0.584 0.575 1.0 O O34 1 0.738 0.416 0.075 1.0 O O35 1 0.238 0.084 0.425 1.0 O O36 1 0.738 0.084 0.075 1.0 O O37 1 0.238 0.416 0.425 1.0 O O38 1 0.262 0.584 0.925 1.0 O O39 1 0.762 0.916 0.575 1.0 O O40 1 0.125 0.250 0.009 1.0 O O41 1 0.625 0.250 0.491 1.0 O O42 1 0.875 0.750 0.991 1.0 O O43 1 0.375 0.750 0.509 1.0 O O44 1 0.951 0.066 0.808 1.0 O O45 1 0.451 0.434 0.692 1.0 O O46 1 0.049 0.566 0.192 1.0 O O47 1 0.549 0.934 0.308 1.0 O O48 1 0.049 0.934 0.192 1.0 O O49 1 0.549 0.566 0.308 1.0 O O50 1 0.951 0.434 0.808 1.0 O O51 1 0.451 0.066 0.692 1.0 [/CIF]

MgTiV2CrO10

P1

triclinic

MgTiV2CrO10 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, a cornercorner with one V(1)O5 trigonal bipyramid, a cornercorner with one V(2)O5 trigonal bipyramid, an edgeedge with one V(1)O5 trigonal bipyramid, and an edgeedge with one V(2)O5 trigonal bipyramid. Ti(1) is bonded to one O(10), one O(6), one O(7), and one O(8) atom to form TiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(3), one O(4), and one O(6) atom to form distorted VO5 trigonal bipyramids that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second V site, V(2) is bonded to one O(1), one O(5), one O(7), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. Cr(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one Ti(1), and one V(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(1), one Ti(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one V(1) atom.

MgTiV2CrO10 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, a cornercorner with one V(1)O5 trigonal bipyramid, a cornercorner with one V(2)O5 trigonal bipyramid, an edgeedge with one V(1)O5 trigonal bipyramid, and an edgeedge with one V(2)O5 trigonal bipyramid. The Mg(1)-O(2) bond length is 2.16 Å. The Mg(1)-O(4) bond length is 2.07 Å. The Mg(1)-O(5) bond length is 2.07 Å. The Mg(1)-O(6) bond length is 2.08 Å. The Mg(1)-O(7) bond length is 2.08 Å. The Mg(1)-O(9) bond length is 2.16 Å. Ti(1) is bonded to one O(10), one O(6), one O(7), and one O(8) atom to form TiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. The Ti(1)-O(10) bond length is 1.81 Å. The Ti(1)-O(6) bond length is 1.85 Å. The Ti(1)-O(7) bond length is 1.85 Å. The Ti(1)-O(8) bond length is 1.82 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(3), one O(4), and one O(6) atom to form distorted VO5 trigonal bipyramids that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. The V(1)-O(10) bond length is 1.83 Å. The V(1)-O(2) bond length is 1.66 Å. The V(1)-O(3) bond length is 1.80 Å. The V(1)-O(4) bond length is 2.04 Å. The V(1)-O(6) bond length is 1.95 Å. In the second V site, V(2) is bonded to one O(1), one O(5), one O(7), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. The V(2)-O(1) bond length is 1.80 Å. The V(2)-O(5) bond length is 2.04 Å. The V(2)-O(7) bond length is 1.95 Å. The V(2)-O(8) bond length is 1.83 Å. The V(2)-O(9) bond length is 1.66 Å. Cr(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CrO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. The Cr(1)-O(1) bond length is 1.80 Å. The Cr(1)-O(3) bond length is 1.80 Å. The Cr(1)-O(4) bond length is 1.79 Å. The Cr(1)-O(5) bond length is 1.78 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one V(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one Ti(1), and one V(1) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(1), one Ti(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one V(1) atom.

[CIF] data_MgTiV2CrO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.615 _cell_length_b 6.610 _cell_length_c 4.938 _cell_angle_alpha 94.101 _cell_angle_beta 85.774 _cell_angle_gamma 88.543 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiV2CrO10 _chemical_formula_sum 'Mg1 Ti1 V2 Cr1 O10' _cell_volume 214.669 _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 0.499 0.994 0.995 1.0 Ti Ti1 1 0.752 0.247 0.494 1.0 V V2 1 0.259 0.246 0.605 1.0 V V3 1 0.752 0.754 0.386 1.0 Cr Cr4 1 0.256 0.750 0.496 1.0 O O5 1 0.024 0.756 0.327 1.0 O O6 1 0.306 0.196 0.273 1.0 O O7 1 0.261 0.518 0.667 1.0 O O8 1 0.266 0.962 0.740 1.0 O O9 1 0.467 0.761 0.252 1.0 O O10 1 0.529 0.229 0.740 1.0 O O11 1 0.735 0.023 0.250 1.0 O O12 1 0.740 0.479 0.320 1.0 O O13 1 0.700 0.800 0.718 1.0 O O14 1 0.984 0.234 0.668 1.0 [/CIF]

La5Ti4GaO17

Pnnm

orthorhombic

La5Ti4GaO17 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(4), three equivalent O(1), and three equivalent O(7) atoms. In the second La site, La(2) is bonded to two equivalent O(3), two equivalent O(9), four equivalent O(2), and four equivalent O(6) atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(3)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with four equivalent La(3)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ga(1)O6 octahedra. In the third La site, La(3) is bonded to one O(4), one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent La(3)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent La(3)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ga(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(7), one O(8), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and faces with two equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-35°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ga(1)O6 octahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-35°. Ga(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form GaO6 octahedra that share corners with two equivalent Ga(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, faces with four equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. There are nine inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(5) is bonded to two equivalent La(3), one Ti(1), and one Ti(2) atom to form distorted OLa2Ti2 tetrahedra that share corners with two equivalent O(9)La4Ga2 octahedra, corners with two equivalent O(3)La3Ti2 square pyramids, a cornercorner with one O(7)La3Ti tetrahedra, corners with two equivalent O(5)La2Ti2 tetrahedra, and edges with two equivalent O(3)La3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 66°. In the third O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(2), and one Ga(1) atom. In the fourth O site, O(7) is bonded to three equivalent La(1) and one Ti(1) atom to form OLa3Ti tetrahedra that share a cornercorner with one O(5)La2Ti2 tetrahedra and corners with six equivalent O(7)La3Ti tetrahedra. In the fifth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent La(3), one Ti(1), and one Ti(2) atom. In the sixth O site, O(1) is bonded in a 4-coordinate geometry to three equivalent La(1) and one Ti(1) atom. In the seventh O site, O(9) is bonded to two equivalent La(2), two equivalent La(3), and two equivalent Ga(1) atoms to form distorted OLa4Ga2 octahedra that share corners with four equivalent O(9)La4Ga2 octahedra, corners with four equivalent O(5)La2Ti2 tetrahedra, and edges with four equivalent O(3)La3Ti2 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(2), and one Ga(1) atom. In the ninth O site, O(3) is bonded to one La(2), two equivalent La(3), and two equivalent Ti(2) atoms to form distorted OLa3Ti2 square pyramids that share corners with five equivalent O(3)La3Ti2 square pyramids, corners with two equivalent O(5)La2Ti2 tetrahedra, edges with two equivalent O(9)La4Ga2 octahedra, and edges with two equivalent O(5)La2Ti2 tetrahedra.

La5Ti4GaO17 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(4), three equivalent O(1), and three equivalent O(7) atoms. The La(1)-O(4) bond length is 2.75 Å. There are two shorter (2.49 Å) and one longer (2.64 Å) La(1)-O(1) bond length. There are two shorter (2.41 Å) and one longer (2.44 Å) La(1)-O(7) bond length. In the second La site, La(2) is bonded to two equivalent O(3), two equivalent O(9), four equivalent O(2), and four equivalent O(6) atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(3)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with four equivalent La(3)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ga(1)O6 octahedra. Both La(2)-O(3) bond lengths are 2.65 Å. Both La(2)-O(9) bond lengths are 2.78 Å. All La(2)-O(2) bond lengths are 2.57 Å. All La(2)-O(6) bond lengths are 2.99 Å. In the third La site, La(3) is bonded to one O(4), one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent La(3)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent La(3)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ga(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. The La(3)-O(4) bond length is 2.58 Å. The La(3)-O(9) bond length is 2.79 Å. Both La(3)-O(2) bond lengths are 3.05 Å. Both La(3)-O(3) bond lengths are 2.78 Å. Both La(3)-O(5) bond lengths are 2.48 Å. Both La(3)-O(6) bond lengths are 2.59 Å. Both La(3)-O(8) bond lengths are 2.92 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(7), one O(8), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and faces with two equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-35°. The Ti(1)-O(1) bond length is 1.84 Å. The Ti(1)-O(5) bond length is 1.99 Å. The Ti(1)-O(7) bond length is 1.91 Å. The Ti(1)-O(8) bond length is 2.18 Å. Both Ti(1)-O(4) bond lengths are 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ga(1)O6 octahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-35°. The Ti(2)-O(2) bond length is 2.11 Å. The Ti(2)-O(5) bond length is 1.94 Å. The Ti(2)-O(6) bond length is 2.00 Å. The Ti(2)-O(8) bond length is 1.83 Å. Both Ti(2)-O(3) bond lengths are 1.99 Å. Ga(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form GaO6 octahedra that share corners with two equivalent Ga(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, faces with four equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-20°. Both Ga(1)-O(2) bond lengths are 1.97 Å. Both Ga(1)-O(6) bond lengths are 2.01 Å. Both Ga(1)-O(9) bond lengths are 1.98 Å. There are nine inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(3), and two equivalent Ti(1) atoms. In the second O site, O(5) is bonded to two equivalent La(3), one Ti(1), and one Ti(2) atom to form distorted OLa2Ti2 tetrahedra that share corners with two equivalent O(9)La4Ga2 octahedra, corners with two equivalent O(3)La3Ti2 square pyramids, a cornercorner with one O(7)La3Ti tetrahedra, corners with two equivalent O(5)La2Ti2 tetrahedra, and edges with two equivalent O(3)La3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 66°. In the third O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(2), and one Ga(1) atom. In the fourth O site, O(7) is bonded to three equivalent La(1) and one Ti(1) atom to form OLa3Ti tetrahedra that share a cornercorner with one O(5)La2Ti2 tetrahedra and corners with six equivalent O(7)La3Ti tetrahedra. In the fifth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent La(3), one Ti(1), and one Ti(2) atom. In the sixth O site, O(1) is bonded in a 4-coordinate geometry to three equivalent La(1) and one Ti(1) atom. In the seventh O site, O(9) is bonded to two equivalent La(2), two equivalent La(3), and two equivalent Ga(1) atoms to form distorted OLa4Ga2 octahedra that share corners with four equivalent O(9)La4Ga2 octahedra, corners with four equivalent O(5)La2Ti2 tetrahedra, and edges with four equivalent O(3)La3Ti2 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(2), and one Ga(1) atom. In the ninth O site, O(3) is bonded to one La(2), two equivalent La(3), and two equivalent Ti(2) atoms to form distorted OLa3Ti2 square pyramids that share corners with five equivalent O(3)La3Ti2 square pyramids, corners with two equivalent O(5)La2Ti2 tetrahedra, edges with two equivalent O(9)La4Ga2 octahedra, and edges with two equivalent O(5)La2Ti2 tetrahedra.

[CIF] data_La5Ti4GaO17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.954 _cell_length_b 5.555 _cell_length_c 31.432 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Ti4GaO17 _chemical_formula_sum 'La10 Ti8 Ga2 O34' _cell_volume 690.377 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.570 0.287 1.0 La La1 1 0.000 0.430 0.713 1.0 La La2 1 0.500 0.070 0.213 1.0 La La3 1 0.500 0.930 0.787 1.0 La La4 1 0.000 0.500 0.500 1.0 La La5 1 0.500 0.000 0.000 1.0 La La6 1 0.000 0.995 0.411 1.0 La La7 1 0.000 0.005 0.589 1.0 La La8 1 0.500 0.495 0.089 1.0 La La9 1 0.500 0.505 0.911 1.0 Ti Ti10 1 0.500 0.034 0.323 1.0 Ti Ti11 1 0.500 0.966 0.677 1.0 Ti Ti12 1 0.000 0.534 0.177 1.0 Ti Ti13 1 0.000 0.466 0.823 1.0 Ti Ti14 1 0.500 0.505 0.408 1.0 Ti Ti15 1 0.500 0.495 0.592 1.0 Ti Ti16 1 0.000 0.005 0.092 1.0 Ti Ti17 1 0.000 0.995 0.908 1.0 Ga Ga18 1 0.500 0.000 0.500 1.0 Ga Ga19 1 0.000 0.500 0.000 1.0 O O20 1 0.500 0.297 0.287 1.0 O O21 1 0.500 0.703 0.713 1.0 O O22 1 0.000 0.797 0.213 1.0 O O23 1 0.000 0.203 0.787 1.0 O O24 1 0.500 0.710 0.536 1.0 O O25 1 0.500 0.290 0.464 1.0 O O26 1 0.000 0.210 0.964 1.0 O O27 1 0.000 0.790 0.036 1.0 O O28 1 0.000 0.495 0.416 1.0 O O29 1 0.000 0.505 0.584 1.0 O O30 1 0.500 0.995 0.084 1.0 O O31 1 0.500 0.005 0.916 1.0 O O32 1 0.000 0.004 0.329 1.0 O O33 1 0.000 0.996 0.671 1.0 O O34 1 0.500 0.504 0.171 1.0 O O35 1 0.500 0.496 0.829 1.0 O O36 1 0.500 0.196 0.379 1.0 O O37 1 0.500 0.804 0.621 1.0 O O38 1 0.000 0.696 0.121 1.0 O O39 1 0.000 0.304 0.879 1.0 O O40 1 0.500 0.782 0.449 1.0 O O41 1 0.500 0.218 0.551 1.0 O O42 1 0.000 0.282 0.051 1.0 O O43 1 0.000 0.718 0.949 1.0 O O44 1 0.500 0.813 0.276 1.0 O O45 1 0.500 0.187 0.724 1.0 O O46 1 0.000 0.313 0.224 1.0 O O47 1 0.000 0.687 0.776 1.0 O O48 1 0.500 0.716 0.363 1.0 O O49 1 0.500 0.284 0.637 1.0 O O50 1 0.000 0.215 0.137 1.0 O O51 1 0.000 0.784 0.863 1.0 O O52 1 0.000 0.000 0.500 1.0 O O53 1 0.500 0.500 0.000 1.0 [/CIF]

LiFe3(OF3)2

P2_1/c

monoclinic

LiFe3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, an edgeedge with one Li(1)F6 octahedra, and an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms.

LiFe3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Both Li(1)-F(1) bond lengths are 2.02 Å. Both Li(1)-F(2) bond lengths are 2.01 Å. Both Li(1)-F(3) bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-F(1) bond lengths are 2.03 Å. Both Fe(1)-F(2) bond lengths are 2.01 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Fe(2)O2F4 octahedra, an edgeedge with one Li(1)F6 octahedra, and an edgeedge with one Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. Both Fe(2)-O(1) bond lengths are 1.96 Å. The Fe(2)-F(1) bond length is 2.00 Å. The Fe(2)-F(2) bond length is 2.04 Å. There is one shorter (2.03 Å) and one longer (2.08 Å) Fe(2)-F(3) bond length. O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms.

[CIF] data_LiFe3(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.702 _cell_length_b 5.605 _cell_length_c 10.385 _cell_angle_alpha 84.390 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe3(OF3)2 _chemical_formula_sum 'Li2 Fe6 O4 F12' _cell_volume 272.370 _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 0.000 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Fe Fe2 1 0.500 0.500 0.000 1.0 Fe Fe3 1 0.992 0.270 0.247 1.0 Fe Fe4 1 0.492 0.730 0.253 1.0 Fe Fe5 1 0.000 0.500 0.500 1.0 Fe Fe6 1 0.508 0.270 0.747 1.0 Fe Fe7 1 0.008 0.730 0.753 1.0 O O8 1 0.694 0.483 0.169 1.0 O O9 1 0.194 0.517 0.331 1.0 O O10 1 0.806 0.483 0.669 1.0 O O11 1 0.306 0.517 0.831 1.0 F F12 1 0.199 0.271 0.078 1.0 F F13 1 0.302 0.773 0.076 1.0 F F14 1 0.793 0.982 0.183 1.0 F F15 1 0.293 0.018 0.317 1.0 F F16 1 0.802 0.227 0.424 1.0 F F17 1 0.699 0.729 0.422 1.0 F F18 1 0.301 0.271 0.578 1.0 F F19 1 0.198 0.773 0.576 1.0 F F20 1 0.707 0.982 0.683 1.0 F F21 1 0.207 0.018 0.817 1.0 F F22 1 0.698 0.227 0.924 1.0 F F23 1 0.801 0.729 0.922 1.0 [/CIF]