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Li2WFe3O8

R-3m

trigonal

Li2WFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. W(1) is bonded to six equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent W(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), and two equivalent Fe(1) atoms.

Li2WFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. The Li(1)-O(1) bond length is 2.04 Å. All Li(1)-O(2) bond lengths are 2.04 Å. W(1) is bonded to six equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. All W(1)-O(2) bond lengths are 1.98 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent W(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.01 Å. All Fe(1)-O(2) bond lengths are 2.13 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), and two equivalent Fe(1) atoms.

[CIF] data_Li2Fe3WO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.129 _cell_length_b 6.129 _cell_length_c 6.129 _cell_angle_alpha 59.272 _cell_angle_beta 59.272 _cell_angle_gamma 59.272 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Fe3WO8 _chemical_formula_sum 'Li2 Fe3 W1 O8' _cell_volume 160.110 _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 0.133 0.133 0.133 1.0 Li Li1 1 0.867 0.867 0.867 1.0 Fe Fe2 1 0.000 0.500 0.500 1.0 Fe Fe3 1 0.500 0.000 0.500 1.0 Fe Fe4 1 0.500 0.500 0.000 1.0 W W5 1 0.500 0.500 0.500 1.0 O O6 1 0.268 0.268 0.268 1.0 O O7 1 0.270 0.270 0.721 1.0 O O8 1 0.270 0.721 0.270 1.0 O O9 1 0.721 0.270 0.270 1.0 O O10 1 0.279 0.730 0.730 1.0 O O11 1 0.730 0.279 0.730 1.0 O O12 1 0.730 0.730 0.279 1.0 O O13 1 0.732 0.732 0.732 1.0 [/CIF]

NaLaZrNbO6

F-43m

cubic

NaLaZrNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent La(1), one Zr(1), and one Nb(1) atom.

NaLaZrNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All Na(1)-O(1) bond lengths are 2.91 Å. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. All La(1)-O(1) bond lengths are 2.91 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zr(1)-O(1) bond lengths are 2.09 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 2.02 Å. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent La(1), one Zr(1), and one Nb(1) atom.

[CIF] data_NaLaZrNbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.813 _cell_length_b 5.813 _cell_length_c 5.813 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLaZrNbO6 _chemical_formula_sum 'Na1 La1 Zr1 Nb1 O6' _cell_volume 138.913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.250 0.250 1.0 La La1 1 0.750 0.750 0.750 1.0 Zr Zr2 1 0.500 0.500 0.500 1.0 Nb Nb3 1 0.000 0.000 0.000 1.0 O O4 1 0.754 0.246 0.246 1.0 O O5 1 0.246 0.754 0.754 1.0 O O6 1 0.754 0.246 0.754 1.0 O O7 1 0.246 0.754 0.246 1.0 O O8 1 0.754 0.754 0.246 1.0 O O9 1 0.246 0.246 0.754 1.0 [/CIF]

KBaPrBiO6

Pnnn

orthorhombic

KBaPrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom.

KBaPrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All K(1)-O(1) bond lengths are 3.27 Å. All K(1)-O(2) bond lengths are 2.91 Å. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All K(2)-O(2) bond lengths are 3.25 Å. All K(2)-O(3) bond lengths are 2.87 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 2.80 Å. All Ba(1)-O(2) bond lengths are 3.38 Å. All Ba(1)-O(3) bond lengths are 3.17 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 3.07 Å. All Ba(2)-O(2) bond lengths are 3.06 Å. All Ba(2)-O(3) bond lengths are 3.15 Å. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. Both Pr(1)-O(1) bond lengths are 2.36 Å. Both Pr(1)-O(2) bond lengths are 2.36 Å. Both Pr(1)-O(3) bond lengths are 2.35 Å. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. Both Bi(1)-O(1) bond lengths are 2.14 Å. Both Bi(1)-O(2) bond lengths are 2.13 Å. Both Bi(1)-O(3) bond lengths are 2.12 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom.

[CIF] data_KBaPrBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.882 _cell_length_b 8.918 _cell_length_c 8.888 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaPrBiO6 _chemical_formula_sum 'K4 Ba4 Pr4 Bi4 O24' _cell_volume 704.013 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.000 0.500 0.500 1.0 K K1 1 0.500 0.000 0.500 1.0 K K2 1 0.500 0.000 0.000 1.0 K K3 1 0.000 0.500 0.000 1.0 Ba Ba4 1 0.500 0.500 0.000 1.0 Ba Ba5 1 0.000 0.000 0.500 1.0 Ba Ba6 1 0.000 0.000 0.000 1.0 Ba Ba7 1 0.500 0.500 0.500 1.0 Pr Pr8 1 0.250 0.250 0.250 1.0 Pr Pr9 1 0.750 0.750 0.250 1.0 Pr Pr10 1 0.750 0.250 0.750 1.0 Pr Pr11 1 0.250 0.750 0.750 1.0 Bi Bi12 1 0.750 0.750 0.750 1.0 Bi Bi13 1 0.250 0.250 0.750 1.0 Bi Bi14 1 0.250 0.750 0.250 1.0 Bi Bi15 1 0.750 0.250 0.250 1.0 O O16 1 0.987 0.214 0.270 1.0 O O17 1 0.013 0.786 0.270 1.0 O O18 1 0.013 0.214 0.730 1.0 O O19 1 0.987 0.786 0.730 1.0 O O20 1 0.262 0.987 0.224 1.0 O O21 1 0.262 0.013 0.776 1.0 O O22 1 0.738 0.013 0.224 1.0 O O23 1 0.738 0.987 0.776 1.0 O O24 1 0.227 0.272 0.987 1.0 O O25 1 0.773 0.272 0.013 1.0 O O26 1 0.227 0.728 0.013 1.0 O O27 1 0.773 0.728 0.987 1.0 O O28 1 0.513 0.286 0.230 1.0 O O29 1 0.487 0.714 0.230 1.0 O O30 1 0.487 0.286 0.770 1.0 O O31 1 0.513 0.714 0.770 1.0 O O32 1 0.238 0.513 0.276 1.0 O O33 1 0.238 0.487 0.724 1.0 O O34 1 0.762 0.487 0.276 1.0 O O35 1 0.762 0.513 0.724 1.0 O O36 1 0.273 0.228 0.513 1.0 O O37 1 0.727 0.228 0.487 1.0 O O38 1 0.273 0.772 0.487 1.0 O O39 1 0.727 0.772 0.513 1.0 [/CIF]

MgDyS3

C2/m

monoclinic

MgDyS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted MgS6 octahedra that share corners with four equivalent Dy(1)S6 pentagonal pyramids, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Dy(1)S6 pentagonal pyramids. Dy(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted DyS6 pentagonal pyramids that share corners with four equivalent Mg(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, an edgeedge with one Dy(1)S6 pentagonal pyramid, and a faceface with one Dy(1)S6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Dy(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Dy(1) atoms to form edge-sharing SDy2Mg2 trigonal pyramids.

MgDyS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted MgS6 octahedra that share corners with four equivalent Dy(1)S6 pentagonal pyramids, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Dy(1)S6 pentagonal pyramids. Both Mg(1)-S(2) bond lengths are 2.53 Å. There are two shorter (2.56 Å) and two longer (2.94 Å) Mg(1)-S(1) bond lengths. Dy(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted DyS6 pentagonal pyramids that share corners with four equivalent Mg(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, an edgeedge with one Dy(1)S6 pentagonal pyramid, and a faceface with one Dy(1)S6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-48°. There is one shorter (2.69 Å) and one longer (2.70 Å) Dy(1)-S(2) bond length. There are two shorter (2.67 Å) and two longer (2.93 Å) Dy(1)-S(1) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Dy(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Dy(1) atoms to form edge-sharing SDy2Mg2 trigonal pyramids.

[CIF] data_DyMgS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.918 _cell_length_b 6.918 _cell_length_c 6.765 _cell_angle_alpha 73.496 _cell_angle_beta 73.496 _cell_angle_gamma 111.540 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyMgS3 _chemical_formula_sum 'Dy2 Mg2 S6' _cell_volume 259.949 _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 0.781 0.781 0.249 1.0 Dy Dy1 1 0.219 0.219 0.751 1.0 Mg Mg2 1 0.339 0.661 0.000 1.0 Mg Mg3 1 0.661 0.339 0.000 1.0 S S4 1 0.225 0.922 0.153 1.0 S S5 1 0.775 0.078 0.847 1.0 S S6 1 0.078 0.775 0.847 1.0 S S7 1 0.922 0.225 0.153 1.0 S S8 1 0.583 0.583 0.709 1.0 S S9 1 0.417 0.417 0.291 1.0 [/CIF]

CeMn7Ni5

Imm2

orthorhombic

CeMn7Ni5 crystallizes in the orthorhombic Imm2 space group. Ce(1) is bonded in a 20-coordinate geometry to two equivalent Mn(2), four equivalent Mn(3), eight equivalent Mn(1), one Ni(1), one Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to two equivalent Ce(1), one Mn(2), two equivalent Mn(1), two equivalent Mn(3), one Ni(1), one Ni(2), one Ni(4), and two equivalent Ni(3) atoms. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to two equivalent Ce(1), two equivalent Mn(3), four equivalent Mn(1), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the third Mn site, Mn(3) is bonded in a 12-coordinate geometry to two equivalent Ce(1), one Mn(2), four equivalent Mn(1), one Ni(1), one Ni(2), one Ni(4), and two equivalent Ni(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Ce(1), two equivalent Mn(2), two equivalent Mn(3), four equivalent Mn(1), and one Ni(2) atom. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to one Ce(1), two equivalent Mn(3), four equivalent Mn(1), one Ni(1), two equivalent Ni(4), and four equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to one Ce(1), one Mn(2), two equivalent Mn(3), four equivalent Mn(1), one Ni(3), one Ni(4), and two equivalent Ni(2) atoms. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to two equivalent Ce(1), two equivalent Mn(3), four equivalent Mn(1), two equivalent Ni(2), and two equivalent Ni(3) atoms.

CeMn7Ni5 crystallizes in the orthorhombic Imm2 space group. Ce(1) is bonded in a 20-coordinate geometry to two equivalent Mn(2), four equivalent Mn(3), eight equivalent Mn(1), one Ni(1), one Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms. Both Ce(1)-Mn(2) bond lengths are 3.11 Å. All Ce(1)-Mn(3) bond lengths are 3.10 Å. There are four shorter (3.18 Å) and four longer (3.21 Å) Ce(1)-Mn(1) bond lengths. The Ce(1)-Ni(1) bond length is 2.99 Å. The Ce(1)-Ni(2) bond length is 2.86 Å. Both Ce(1)-Ni(3) bond lengths are 2.98 Å. Both Ce(1)-Ni(4) bond lengths are 2.95 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to two equivalent Ce(1), one Mn(2), two equivalent Mn(1), two equivalent Mn(3), one Ni(1), one Ni(2), one Ni(4), and two equivalent Ni(3) atoms. The Mn(1)-Mn(2) bond length is 2.41 Å. There is one shorter (2.36 Å) and one longer (2.40 Å) Mn(1)-Mn(1) bond length. Both Mn(1)-Mn(3) bond lengths are 2.41 Å. The Mn(1)-Ni(1) bond length is 2.54 Å. The Mn(1)-Ni(2) bond length is 2.57 Å. The Mn(1)-Ni(4) bond length is 2.45 Å. There is one shorter (2.52 Å) and one longer (2.60 Å) Mn(1)-Ni(3) bond length. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to two equivalent Ce(1), two equivalent Mn(3), four equivalent Mn(1), two equivalent Ni(1), and two equivalent Ni(3) atoms. Both Mn(2)-Mn(3) bond lengths are 2.78 Å. Both Mn(2)-Ni(1) bond lengths are 2.58 Å. Both Mn(2)-Ni(3) bond lengths are 2.58 Å. In the third Mn site, Mn(3) is bonded in a 12-coordinate geometry to two equivalent Ce(1), one Mn(2), four equivalent Mn(1), one Ni(1), one Ni(2), one Ni(4), and two equivalent Ni(3) atoms. The Mn(3)-Ni(1) bond length is 2.55 Å. The Mn(3)-Ni(2) bond length is 2.56 Å. The Mn(3)-Ni(4) bond length is 2.67 Å. Both Mn(3)-Ni(3) bond lengths are 2.58 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Ce(1), two equivalent Mn(2), two equivalent Mn(3), four equivalent Mn(1), and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 2.51 Å. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to one Ce(1), two equivalent Mn(3), four equivalent Mn(1), one Ni(1), two equivalent Ni(4), and four equivalent Ni(3) atoms. Both Ni(2)-Ni(4) bond lengths are 2.63 Å. All Ni(2)-Ni(3) bond lengths are 2.94 Å. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to one Ce(1), one Mn(2), two equivalent Mn(3), four equivalent Mn(1), one Ni(3), one Ni(4), and two equivalent Ni(2) atoms. The Ni(3)-Ni(3) bond length is 2.45 Å. The Ni(3)-Ni(4) bond length is 2.64 Å. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to two equivalent Ce(1), two equivalent Mn(3), four equivalent Mn(1), two equivalent Ni(2), and two equivalent Ni(3) atoms.

[CIF] data_CeMn7Ni5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.765 _cell_length_b 6.390 _cell_length_c 6.390 _cell_angle_alpha 97.681 _cell_angle_beta 111.893 _cell_angle_gamma 68.107 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMn7Ni5 _chemical_formula_sum 'Ce1 Mn7 Ni5' _cell_volume 167.489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.008 0.992 0.008 1.0 Mn Mn1 1 0.504 1.000 0.504 1.0 Mn Mn2 1 0.000 1.000 0.504 1.0 Mn Mn3 1 0.504 0.496 0.000 1.0 Mn Mn4 1 0.000 0.496 0.000 1.0 Mn Mn5 1 0.268 0.232 0.768 1.0 Mn Mn6 1 0.502 0.763 0.766 1.0 Mn Mn7 1 0.502 0.234 0.237 1.0 Ni Ni8 1 0.651 0.349 0.651 1.0 Ni Ni9 1 0.351 0.649 0.351 1.0 Ni Ni10 1 0.996 0.358 0.351 1.0 Ni Ni11 1 0.996 0.649 0.642 1.0 Ni Ni12 1 0.716 0.784 0.216 1.0 [/CIF]

ScPt3B

Pm-3m

cubic

ScPt3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sc(1) is bonded to twelve equivalent Pt(1) atoms to form ScPt12 cuboctahedra that share corners with twelve equivalent Sc(1)Pt12 cuboctahedra, faces with six equivalent Sc(1)Pt12 cuboctahedra, and faces with eight equivalent B(1)Pt6 octahedra. Pt(1) is bonded to four equivalent Sc(1) and two equivalent B(1) atoms to form a mixture of distorted corner, edge, and face-sharing PtSc4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. B(1) is bonded to six equivalent Pt(1) atoms to form BPt6 octahedra that share corners with six equivalent B(1)Pt6 octahedra and faces with eight equivalent Sc(1)Pt12 cuboctahedra. The corner-sharing octahedra are not tilted.

ScPt3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sc(1) is bonded to twelve equivalent Pt(1) atoms to form ScPt12 cuboctahedra that share corners with twelve equivalent Sc(1)Pt12 cuboctahedra, faces with six equivalent Sc(1)Pt12 cuboctahedra, and faces with eight equivalent B(1)Pt6 octahedra. All Sc(1)-Pt(1) bond lengths are 3.01 Å. Pt(1) is bonded to four equivalent Sc(1) and two equivalent B(1) atoms to form a mixture of distorted corner, edge, and face-sharing PtSc4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Both Pt(1)-B(1) bond lengths are 2.13 Å. B(1) is bonded to six equivalent Pt(1) atoms to form BPt6 octahedra that share corners with six equivalent B(1)Pt6 octahedra and faces with eight equivalent Sc(1)Pt12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_ScBPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.262 _cell_length_b 4.262 _cell_length_c 4.262 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBPt3 _chemical_formula_sum 'Sc1 B1 Pt3' _cell_volume 77.426 _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 Sc Sc0 1 0.000 0.000 0.000 1.0 B B1 1 0.500 0.500 0.500 1.0 Pt Pt2 1 0.000 0.500 0.500 1.0 Pt Pt3 1 0.500 0.500 0.000 1.0 Pt Pt4 1 0.500 0.000 0.500 1.0 [/CIF]

FeCl4FeO3Cl2O2

Pca2_1

orthorhombic

FeCl4FeO3Cl2O2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four 7782-44-7 molecules, four tetrachloroferrat(iii) molecules, and four FeO3Cl2 clusters. In each FeO3Cl2 cluster, Fe(2) is bonded in a distorted trigonal bipyramidal geometry to one O(3), one O(4), one O(5), one Cl(5), and one Cl(6) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Fe(2) atom. In the second O site, O(4) is bonded in a single-bond geometry to one Fe(2) atom. In the third O site, O(5) is bonded in a single-bond geometry to one Fe(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a single-bond geometry to one Fe(2) atom. In the second Cl site, Cl(6) is bonded in a single-bond geometry to one Fe(2) atom.

FeCl4FeO3Cl2O2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four 7782-44-7 molecules, four tetrachloroferrat(iii) molecules, and four FeO3Cl2 clusters. In each FeO3Cl2 cluster, Fe(2) is bonded in a distorted trigonal bipyramidal geometry to one O(3), one O(4), one O(5), one Cl(5), and one Cl(6) atom. The Fe(2)-O(3) bond length is 1.70 Å. The Fe(2)-O(4) bond length is 1.63 Å. The Fe(2)-O(5) bond length is 1.79 Å. The Fe(2)-Cl(5) bond length is 2.26 Å. The Fe(2)-Cl(6) bond length is 2.19 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Fe(2) atom. In the second O site, O(4) is bonded in a single-bond geometry to one Fe(2) atom. In the third O site, O(5) is bonded in a single-bond geometry to one Fe(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a single-bond geometry to one Fe(2) atom. In the second Cl site, Cl(6) is bonded in a single-bond geometry to one Fe(2) atom.

[CIF] data_Fe2Cl6O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.707 _cell_length_b 13.190 _cell_length_c 15.158 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2Cl6O5 _chemical_formula_sum 'Fe8 Cl24 O20' _cell_volume 1340.895 _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 Fe Fe0 1 0.511 0.018 0.757 1.0 Fe Fe1 1 0.489 0.982 0.257 1.0 Fe Fe2 1 0.511 0.482 0.257 1.0 Fe Fe3 1 0.489 0.518 0.757 1.0 Fe Fe4 1 0.938 0.726 0.471 1.0 Fe Fe5 1 0.062 0.274 0.971 1.0 Fe Fe6 1 0.938 0.774 0.971 1.0 Fe Fe7 1 0.062 0.226 0.471 1.0 Cl Cl8 1 0.840 0.028 0.779 1.0 Cl Cl9 1 0.160 0.972 0.279 1.0 Cl Cl10 1 0.840 0.472 0.279 1.0 Cl Cl11 1 0.160 0.528 0.779 1.0 Cl Cl12 1 0.394 0.173 0.745 1.0 Cl Cl13 1 0.606 0.827 0.245 1.0 Cl Cl14 1 0.394 0.327 0.245 1.0 Cl Cl15 1 0.606 0.673 0.745 1.0 Cl Cl16 1 0.371 0.946 0.874 1.0 Cl Cl17 1 0.629 0.054 0.374 1.0 Cl Cl18 1 0.371 0.554 0.374 1.0 Cl Cl19 1 0.629 0.446 0.874 1.0 Cl Cl20 1 0.444 0.922 0.642 1.0 Cl Cl21 1 0.556 0.078 0.142 1.0 Cl Cl22 1 0.444 0.578 0.142 1.0 Cl Cl23 1 0.556 0.422 0.642 1.0 Cl Cl24 1 0.207 0.653 0.535 1.0 Cl Cl25 1 0.793 0.347 0.035 1.0 Cl Cl26 1 0.207 0.847 0.035 1.0 Cl Cl27 1 0.793 0.153 0.535 1.0 Cl Cl28 1 0.088 0.873 0.472 1.0 Cl Cl29 1 0.912 0.127 0.972 1.0 Cl Cl30 1 0.088 0.627 0.972 1.0 Cl Cl31 1 0.912 0.373 0.472 1.0 O O32 1 0.953 0.265 0.691 1.0 O O33 1 0.047 0.735 0.191 1.0 O O34 1 0.953 0.235 0.191 1.0 O O35 1 0.047 0.765 0.691 1.0 O O36 1 0.939 0.832 0.664 1.0 O O37 1 0.061 0.168 0.164 1.0 O O38 1 0.939 0.668 0.164 1.0 O O39 1 0.061 0.332 0.664 1.0 O O40 1 0.785 0.662 0.541 1.0 O O41 1 0.215 0.338 0.041 1.0 O O42 1 0.785 0.838 0.041 1.0 O O43 1 0.215 0.162 0.541 1.0 O O44 1 0.945 0.681 0.371 1.0 O O45 1 0.055 0.319 0.871 1.0 O O46 1 0.945 0.819 0.871 1.0 O O47 1 0.055 0.181 0.371 1.0 O O48 1 0.700 0.788 0.461 1.0 O O49 1 0.300 0.212 0.961 1.0 O O50 1 0.700 0.712 0.961 1.0 O O51 1 0.300 0.288 0.461 1.0 [/CIF]

Ca2Co2O5

P2_1

monoclinic

Ca2Co2O5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CoO5 square pyramids. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing CoO5 square pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Co(2) atoms.

Ca2Co2O5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms. The Ca(1)-O(1) bond length is 2.41 Å. The Ca(1)-O(3) bond length is 2.33 Å. The Ca(1)-O(5) bond length is 2.35 Å. There is one shorter (2.51 Å) and one longer (2.80 Å) Ca(1)-O(2) bond length. There is one shorter (2.46 Å) and one longer (2.82 Å) Ca(1)-O(4) bond length. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Ca(2)-O(1) bond length is 2.26 Å. The Ca(2)-O(2) bond length is 2.33 Å. The Ca(2)-O(3) bond length is 2.39 Å. The Ca(2)-O(4) bond length is 2.30 Å. The Ca(2)-O(5) bond length is 2.38 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 1.84 Å. There is one shorter (1.88 Å) and one longer (2.02 Å) Co(1)-O(3) bond length. There is one shorter (1.90 Å) and one longer (1.97 Å) Co(1)-O(4) bond length. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(5) atoms to form corner-sharing CoO5 square pyramids. The Co(2)-O(1) bond length is 1.95 Å. There is one shorter (1.91 Å) and one longer (1.95 Å) Co(2)-O(2) bond length. There is one shorter (1.87 Å) and one longer (2.00 Å) Co(2)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Co(2) atoms.

[CIF] data_Ca2Co2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.203 _cell_length_b 5.368 _cell_length_c 7.961 _cell_angle_alpha 89.949 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Co2O5 _chemical_formula_sum 'Ca4 Co4 O10' _cell_volume 222.363 _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 0.476 0.704 0.248 1.0 Ca Ca1 1 0.976 0.296 0.752 1.0 Ca Ca2 1 0.031 0.210 0.251 1.0 Ca Ca3 1 0.531 0.790 0.749 1.0 Co Co4 1 0.008 0.747 0.979 1.0 Co Co5 1 0.508 0.253 0.021 1.0 Co Co6 1 0.508 0.250 0.480 1.0 Co Co7 1 0.008 0.750 0.520 1.0 O O8 1 0.101 0.727 0.757 1.0 O O9 1 0.601 0.273 0.243 1.0 O O10 1 0.209 0.466 0.457 1.0 O O11 1 0.709 0.534 0.543 1.0 O O12 1 0.268 0.961 0.056 1.0 O O13 1 0.768 0.039 0.944 1.0 O O14 1 0.206 0.468 0.051 1.0 O O15 1 0.706 0.532 0.949 1.0 O O16 1 0.768 0.037 0.556 1.0 O O17 1 0.268 0.963 0.444 1.0 [/CIF]

RuSi2

P4/mmm

tetragonal

RuSi2 crystallizes in the tetragonal P4/mmm space group. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Si(1) atoms. Si(1) is bonded in a 5-coordinate geometry to four equivalent Ru(1) and one Si(1) atom.

RuSi2 crystallizes in the tetragonal P4/mmm space group. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Si(1) atoms. All Ru(1)-Si(1) bond lengths are 2.51 Å. Si(1) is bonded in a 5-coordinate geometry to four equivalent Ru(1) and one Si(1) atom. The Si(1)-Si(1) bond length is 2.33 Å.

[CIF] data_Si2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.880 _cell_length_b 2.880 _cell_length_c 5.279 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2Ru _chemical_formula_sum 'Si2 Ru1' _cell_volume 43.789 _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 Si Si0 1 0.500 0.500 0.721 1.0 Si Si1 1 0.500 0.500 0.279 1.0 Ru Ru2 1 0.000 0.000 0.000 1.0 [/CIF]

CeB2C2

P4/mbm

tetragonal

CeB2C2 crystallizes in the tetragonal P4/mbm space group. Ce(1) is bonded in a 16-coordinate geometry to eight equivalent B(1) and eight equivalent C(1) atoms. B(1) is bonded in a distorted trigonal planar geometry to four equivalent Ce(1) and three equivalent C(1) atoms. C(1) is bonded in a 3-coordinate geometry to four equivalent Ce(1) and three equivalent B(1) atoms.

CeB2C2 crystallizes in the tetragonal P4/mbm space group. Ce(1) is bonded in a 16-coordinate geometry to eight equivalent B(1) and eight equivalent C(1) atoms. All Ce(1)-B(1) bond lengths are 2.82 Å. All Ce(1)-C(1) bond lengths are 2.77 Å. B(1) is bonded in a distorted trigonal planar geometry to four equivalent Ce(1) and three equivalent C(1) atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B(1)-C(1) bond lengths. C(1) is bonded in a 3-coordinate geometry to four equivalent Ce(1) and three equivalent B(1) atoms.

[CIF] data_Ce(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.804 _cell_length_b 5.375 _cell_length_c 5.375 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce(BC)2 _chemical_formula_sum 'Ce2 B4 C4' _cell_volume 109.907 _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 Ce Ce0 1 0.000 0.500 0.500 1.0 Ce Ce1 1 0.000 0.000 0.000 1.0 B B2 1 0.500 0.637 0.137 1.0 B B3 1 0.500 0.863 0.637 1.0 B B4 1 0.500 0.363 0.863 1.0 B B5 1 0.500 0.137 0.363 1.0 C C6 1 0.500 0.662 0.838 1.0 C C7 1 0.500 0.838 0.338 1.0 C C8 1 0.500 0.162 0.662 1.0 C C9 1 0.500 0.338 0.162 1.0 [/CIF]

ThCrSe3

Pnma

orthorhombic

ThCrSe3 crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Th(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SeTh2Cr2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Cr(1) atoms.

ThCrSe3 crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There is one shorter (2.92 Å) and one longer (2.98 Å) Th(1)-Se(1) bond length. There are a spread of Th(1)-Se(2) bond distances ranging from 3.00-3.25 Å. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. Both Cr(1)-Se(1) bond lengths are 2.54 Å. There are two shorter (2.60 Å) and two longer (2.82 Å) Cr(1)-Se(2) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Th(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SeTh2Cr2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Th(1) and two equivalent Cr(1) atoms.

[CIF] data_ThCrSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.519 _cell_length_b 7.754 _cell_length_c 9.377 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThCrSe3 _chemical_formula_sum 'Th4 Cr4 Se12' _cell_volume 473.955 _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 Th Th0 1 0.443 0.879 0.250 1.0 Th Th1 1 0.057 0.379 0.250 1.0 Th Th2 1 0.557 0.121 0.750 1.0 Th Th3 1 0.943 0.621 0.750 1.0 Cr Cr4 1 0.500 0.500 0.000 1.0 Cr Cr5 1 0.000 0.000 0.500 1.0 Cr Cr6 1 0.500 0.500 0.500 1.0 Cr Cr7 1 0.000 0.000 0.000 1.0 Se Se8 1 0.641 0.541 0.250 1.0 Se Se9 1 0.859 0.041 0.250 1.0 Se Se10 1 0.359 0.459 0.750 1.0 Se Se11 1 0.141 0.959 0.750 1.0 Se Se12 1 0.668 0.828 0.556 1.0 Se Se13 1 0.832 0.328 0.944 1.0 Se Se14 1 0.332 0.172 0.056 1.0 Se Se15 1 0.168 0.672 0.444 1.0 Se Se16 1 0.332 0.172 0.444 1.0 Se Se17 1 0.168 0.672 0.056 1.0 Se Se18 1 0.668 0.828 0.944 1.0 Se Se19 1 0.832 0.328 0.556 1.0 [/CIF]

FeOF

P2_1/c

monoclinic

FeOF crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. O(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms.

FeOF crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are a spread of Fe(1)-O(1) bond distances ranging from 1.88-1.96 Å. There are two shorter (2.08 Å) and one longer (2.34 Å) Fe(1)-F(1) bond length. O(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Fe(1) atoms.

[CIF] data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.684 _cell_length_b 5.733 _cell_length_c 5.088 _cell_angle_alpha 91.176 _cell_angle_beta 89.999 _cell_angle_gamma 90.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe4 O4 F4' _cell_volume 136.600 _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 Fe Fe0 1 0.026 0.166 0.219 1.0 Fe Fe1 1 0.974 0.834 0.781 1.0 Fe Fe2 1 0.474 0.666 0.219 1.0 Fe Fe3 1 0.526 0.334 0.781 1.0 O O4 1 0.225 0.889 0.081 1.0 O O5 1 0.275 0.389 0.081 1.0 O O6 1 0.725 0.611 0.919 1.0 O O7 1 0.775 0.111 0.919 1.0 F F8 1 0.765 0.873 0.425 1.0 F F9 1 0.735 0.373 0.425 1.0 F F10 1 0.265 0.627 0.575 1.0 F F11 1 0.235 0.127 0.575 1.0 [/CIF]

YO2

C2/c

monoclinic

YO2 crystallizes in the monoclinic C2/c space group. Y(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing YO6 pentagonal pyramids. O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y(1) atoms.

YO2 crystallizes in the monoclinic C2/c space group. Y(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing YO6 pentagonal pyramids. There are four shorter (2.25 Å) and two longer (2.34 Å) Y(1)-O(1) bond lengths. O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y(1) atoms.

[CIF] data_YO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.351 _cell_length_b 4.351 _cell_length_c 6.575 _cell_angle_alpha 109.138 _cell_angle_beta 109.138 _cell_angle_gamma 90.278 _symmetry_Int_Tables_number 1 _chemical_formula_structural YO2 _chemical_formula_sum 'Y2 O4' _cell_volume 110.198 _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 0.123 0.877 0.750 1.0 Y Y1 1 0.877 0.123 0.250 1.0 O O2 1 0.054 0.329 0.652 1.0 O O3 1 0.671 0.946 0.848 1.0 O O4 1 0.946 0.671 0.348 1.0 O O5 1 0.329 0.054 0.152 1.0 [/CIF]

Li4Mn3Fe3(PO4)6

P1

triclinic

Li4Mn3Fe3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(20), one O(24), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), and one O(15) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(19), one O(2), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(17), one O(18), one O(19), and one O(3) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Fe(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted 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. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form distorted FeO6 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 Fe site, Fe(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form FeO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-54°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-56°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-50°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(3), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Fe(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 Mn(3), one Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(3), one Fe(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Fe(1), one Fe(2), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(5) atom.

Li4Mn3Fe3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(20), one O(24), and one O(8) atom. The Li(1)-O(10) bond length is 2.06 Å. The Li(1)-O(14) bond length is 2.15 Å. The Li(1)-O(20) bond length is 2.20 Å. The Li(1)-O(24) bond length is 2.00 Å. The Li(1)-O(8) bond length is 2.46 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), and one O(15) atom. The Li(2)-O(1) bond length is 2.01 Å. The Li(2)-O(11) bond length is 2.16 Å. The Li(2)-O(15) bond length is 2.08 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(19), one O(2), and one O(21) atom. The Li(3)-O(19) bond length is 2.08 Å. The Li(3)-O(2) bond length is 2.03 Å. The Li(3)-O(21) bond length is 2.19 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(17), one O(18), one O(19), and one O(3) atom. The Li(4)-O(17) bond length is 2.12 Å. The Li(4)-O(18) bond length is 2.16 Å. The Li(4)-O(19) bond length is 2.62 Å. The Li(4)-O(3) bond length is 2.06 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Fe(3)O6 octahedra. The Mn(1)-O(10) bond length is 2.22 Å. The Mn(1)-O(22) bond length is 2.06 Å. The Mn(1)-O(23) bond length is 2.07 Å. The Mn(1)-O(24) bond length is 2.21 Å. The Mn(1)-O(6) bond length is 2.25 Å. The Mn(1)-O(8) bond length is 2.29 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) atom to form distorted 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(2)-O(12) bond length is 2.05 Å. The Mn(2)-O(14) bond length is 2.23 Å. The Mn(2)-O(20) bond length is 2.04 Å. The Mn(2)-O(4) bond length is 1.99 Å. The Mn(2)-O(7) bond length is 2.05 Å. The Mn(2)-O(9) bond length is 1.94 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. The Mn(3)-O(1) bond length is 2.11 Å. The Mn(3)-O(15) bond length is 2.33 Å. The Mn(3)-O(17) bond length is 2.26 Å. The Mn(3)-O(19) bond length is 2.28 Å. The Mn(3)-O(2) bond length is 2.08 Å. The Mn(3)-O(3) bond length is 2.13 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. The Fe(1)-O(11) bond length is 2.23 Å. The Fe(1)-O(14) bond length is 2.12 Å. The Fe(1)-O(18) bond length is 2.26 Å. The Fe(1)-O(21) bond length is 2.29 Å. The Fe(1)-O(4) bond length is 2.27 Å. The Fe(1)-O(7) bond length is 2.17 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom to form distorted FeO6 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 Fe(2)-O(11) bond length is 2.17 Å. The Fe(2)-O(13) bond length is 1.95 Å. The Fe(2)-O(16) bond length is 1.93 Å. The Fe(2)-O(18) bond length is 2.11 Å. The Fe(2)-O(21) bond length is 2.11 Å. The Fe(2)-O(5) bond length is 1.96 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form FeO6 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, a cornercorner with one P(6)O4 tetrahedra, and a faceface with one Mn(1)O6 octahedra. The Fe(3)-O(10) bond length is 2.20 Å. The Fe(3)-O(15) bond length is 2.20 Å. The Fe(3)-O(17) bond length is 2.21 Å. The Fe(3)-O(19) bond length is 2.26 Å. The Fe(3)-O(6) bond length is 2.11 Å. The Fe(3)-O(8) bond length is 2.14 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-54°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.59 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(13) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-56°. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(14) bond length is 1.57 Å. The P(3)-O(16) bond length is 1.54 Å. The P(3)-O(2) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. The P(4)-O(11) bond length is 1.61 Å. The P(4)-O(15) bond length is 1.57 Å. The P(4)-O(23) bond length is 1.51 Å. The P(4)-O(9) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-50°. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.57 Å. The P(5)-O(18) bond length is 1.60 Å. The P(5)-O(24) bond length is 1.53 Å. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, and a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. The P(6)-O(19) bond length is 1.57 Å. The P(6)-O(20) bond length is 1.55 Å. The P(6)-O(21) bond length is 1.59 Å. The P(6)-O(22) bond length is 1.51 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(3), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Fe(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 Mn(3), one Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(3), one Fe(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Fe(1), one Fe(2), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(5) atom.

[CIF] data_Li4Mn3Fe3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.490 _cell_length_b 8.572 _cell_length_c 8.592 _cell_angle_alpha 62.874 _cell_angle_beta 63.090 _cell_angle_gamma 64.015 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn3Fe3(PO4)6 _chemical_formula_sum 'Li4 Mn3 Fe3 P6 O24' _cell_volume 474.611 _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 0.849 0.260 0.644 1.0 Li Li1 1 0.148 0.731 0.345 1.0 Li Li2 1 0.735 0.351 0.144 1.0 Li Li3 1 0.351 0.143 0.734 1.0 Mn Mn4 1 0.647 0.647 0.649 1.0 Mn Mn5 1 0.855 0.852 0.850 1.0 Mn Mn6 1 0.345 0.348 0.347 1.0 Fe Fe7 1 0.996 0.992 0.006 1.0 Fe Fe8 1 0.154 0.152 0.149 1.0 Fe Fe9 1 0.497 0.509 0.500 1.0 P P10 1 0.249 0.940 0.557 1.0 P P11 1 0.948 0.557 0.243 1.0 P P12 1 0.561 0.250 0.950 1.0 P P13 1 0.451 0.757 0.046 1.0 P P14 1 0.049 0.437 0.750 1.0 P P15 1 0.754 0.060 0.454 1.0 O O16 1 0.096 0.546 0.307 1.0 O O17 1 0.537 0.322 0.095 1.0 O O18 1 0.314 0.089 0.544 1.0 O O19 1 0.082 0.929 0.745 1.0 O O20 1 0.182 1.000 0.393 1.0 O O21 1 0.392 0.751 0.568 1.0 O O22 1 0.926 0.745 0.085 1.0 O O23 1 0.763 0.547 0.401 1.0 O O24 1 0.608 0.831 0.996 1.0 O O25 1 0.575 0.389 0.752 1.0 O O26 1 0.253 0.910 0.072 1.0 O O27 1 0.984 0.603 0.809 1.0 O O28 1 0.007 0.393 0.176 1.0 O O29 1 0.755 0.102 0.929 1.0 O O30 1 0.431 0.611 0.244 1.0 O O31 1 0.398 0.179 0.005 1.0 O O32 1 0.246 0.426 0.602 1.0 O O33 1 0.079 0.246 0.911 1.0 O O34 1 0.604 0.252 0.426 1.0 O O35 1 0.815 0.039 0.608 1.0 O O36 1 0.909 0.078 0.257 1.0 O O37 1 0.694 0.898 0.498 1.0 O O38 1 0.477 0.689 0.899 1.0 O O39 1 0.908 0.438 0.685 1.0 [/CIF]

PrTiO3

R-3c

trigonal

PrTiO3 crystallizes in the trigonal R-3c space group. Pr(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. O(1) is bonded in a 3-coordinate geometry to three equivalent Pr(1) and two equivalent Ti(1) atoms.

PrTiO3 crystallizes in the trigonal R-3c space group. Pr(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are three shorter (2.39 Å) and six longer (2.80 Å) Pr(1)-O(1) bond lengths. Ti(1) is bonded to six equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ti(1)-O(1) bond lengths are 2.03 Å. O(1) is bonded in a 3-coordinate geometry to three equivalent Pr(1) and two equivalent Ti(1) atoms.

[CIF] data_PrTiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.537 _cell_length_b 5.537 _cell_length_c 5.537 _cell_angle_alpha 61.667 _cell_angle_beta 61.667 _cell_angle_gamma 61.667 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrTiO3 _chemical_formula_sum 'Pr2 Ti2 O6' _cell_volume 124.521 _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 Pr Pr0 1 0.250 0.250 0.250 1.0 Pr Pr1 1 0.750 0.750 0.750 1.0 Ti Ti2 1 0.000 0.000 0.000 1.0 Ti Ti3 1 0.500 0.500 0.500 1.0 O O4 1 0.750 0.171 0.329 1.0 O O5 1 0.671 0.250 0.829 1.0 O O6 1 0.829 0.671 0.250 1.0 O O7 1 0.171 0.329 0.750 1.0 O O8 1 0.329 0.750 0.171 1.0 O O9 1 0.250 0.829 0.671 1.0 [/CIF]

(Na)2LiLaCl6

Fm-3m

cubic

(Na)2LiLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a LiLaCl6 framework. In the LiLaCl6 framework, Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent La(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to six equivalent Cl(1) atoms to form LaCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one Li(1) and one La(1) atom.

(Na)2LiLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a LiLaCl6 framework. In the LiLaCl6 framework, Li(1) is bonded to six equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent La(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. All Li(1)-Cl(1) bond lengths are 2.53 Å. La(1) is bonded to six equivalent Cl(1) atoms to form LaCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. All La(1)-Cl(1) bond lengths are 2.75 Å. Cl(1) is bonded in a linear geometry to one Li(1) and one La(1) atom.

[CIF] data_Na2LiLaCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.463 _cell_length_b 7.463 _cell_length_c 7.463 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiLaCl6 _chemical_formula_sum 'Na2 Li1 La1 Cl6' _cell_volume 293.937 _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 0.750 0.750 1.0 Na Na1 1 0.250 0.250 0.250 1.0 Li Li2 1 0.500 0.500 0.500 1.0 La La3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.740 0.260 0.260 1.0 Cl Cl5 1 0.260 0.260 0.740 1.0 Cl Cl6 1 0.260 0.740 0.740 1.0 Cl Cl7 1 0.260 0.740 0.260 1.0 Cl Cl8 1 0.740 0.260 0.740 1.0 Cl Cl9 1 0.740 0.740 0.260 1.0 [/CIF]

Bi

C2/m

monoclinic

Bi is beta Sn structured and crystallizes in the monoclinic C2/m space group. Bi(1) is bonded to six equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing BiBi6 octahedra. The corner-sharing octahedral tilt angles range from 0-88°.

Bi is beta Sn structured and crystallizes in the monoclinic C2/m space group. Bi(1) is bonded to six equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing BiBi6 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. There are a spread of Bi(1)-Bi(1) bond distances ranging from 3.21-3.45 Å.

[CIF] data_Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.689 _cell_length_b 4.689 _cell_length_c 3.359 _cell_angle_alpha 73.790 _cell_angle_beta 73.790 _cell_angle_gamma 83.844 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi _chemical_formula_sum Bi2 _cell_volume 68.052 _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 Bi Bi0 1 0.753 0.753 0.143 1.0 Bi Bi1 1 0.247 0.247 0.857 1.0 [/CIF]

Ag2S

Cmce

orthorhombic

Ag2S crystallizes in the orthorhombic Cmce space group. Ag(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. S(1) is bonded to eight equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SAg8 hexagonal bipyramids.

Ag2S crystallizes in the orthorhombic Cmce space group. Ag(1) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. There are a spread of Ag(1)-S(1) bond distances ranging from 2.61-2.84 Å. S(1) is bonded to eight equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SAg8 hexagonal bipyramids.

[CIF] data_Ag2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.316 _cell_length_b 4.316 _cell_length_c 6.778 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 111.290 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2S _chemical_formula_sum 'Ag4 S2' _cell_volume 117.633 _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 0.342 0.658 0.864 1.0 Ag Ag1 1 0.158 0.842 0.364 1.0 Ag Ag2 1 0.842 0.158 0.636 1.0 Ag Ag3 1 0.658 0.342 0.136 1.0 S S4 1 0.000 0.000 0.000 1.0 S S5 1 0.500 0.500 0.500 1.0 [/CIF]

(K)2RbPrI6

Fm-3m

cubic

(K)2RbPrI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a RbPrI6 framework. In the RbPrI6 framework, Rb(1) is bonded to six equivalent I(1) atoms to form RbI6 octahedra that share corners with six equivalent Pr(1)I6 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to six equivalent I(1) atoms to form PrI6 octahedra that share corners with six equivalent Rb(1)I6 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one Rb(1) and one Pr(1) atom.

(K)2RbPrI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a RbPrI6 framework. In the RbPrI6 framework, Rb(1) is bonded to six equivalent I(1) atoms to form RbI6 octahedra that share corners with six equivalent Pr(1)I6 octahedra. The corner-sharing octahedra are not tilted. All Rb(1)-I(1) bond lengths are 3.48 Å. Pr(1) is bonded to six equivalent I(1) atoms to form PrI6 octahedra that share corners with six equivalent Rb(1)I6 octahedra. The corner-sharing octahedra are not tilted. All Pr(1)-I(1) bond lengths are 3.12 Å. I(1) is bonded in a linear geometry to one Rb(1) and one Pr(1) atom.

[CIF] data_K2RbPrI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.333 _cell_length_b 9.333 _cell_length_c 9.333 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2RbPrI6 _chemical_formula_sum 'K2 Rb1 Pr1 I6' _cell_volume 574.819 _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 Rb Rb2 1 0.500 0.500 0.500 1.0 Pr Pr3 1 0.000 0.000 0.000 1.0 I I4 1 0.763 0.237 0.237 1.0 I I5 1 0.237 0.237 0.763 1.0 I I6 1 0.237 0.763 0.763 1.0 I I7 1 0.237 0.763 0.237 1.0 I I8 1 0.763 0.237 0.763 1.0 I I9 1 0.763 0.763 0.237 1.0 [/CIF]

Li3CuF6

P2_1/c

monoclinic

Li3CuF6 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 4-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Li site, Li(2) 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 six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cu(1) atom. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one Cu(1) atom to form distorted corner-sharing FLi3Cu tetrahedra.

Li3CuF6 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 4-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. The Li(1)-F(1) bond length is 2.00 Å. There is one shorter (2.00 Å) and one longer (2.46 Å) Li(1)-F(2) bond length. There is one shorter (1.97 Å) and one longer (2.12 Å) Li(1)-F(3) bond length. In the second Li site, Li(2) 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 six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. Both Li(2)-F(1) bond lengths are 1.96 Å. Both Li(2)-F(2) bond lengths are 2.02 Å. Both Li(2)-F(3) bond lengths are 2.15 Å. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. Both Cu(1)-F(1) bond lengths are 1.92 Å. Both Cu(1)-F(2) bond lengths are 1.92 Å. Both Cu(1)-F(3) bond lengths are 1.94 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cu(1) atom. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one Cu(1) atom to form distorted corner-sharing FLi3Cu tetrahedra.

[CIF] data_Li3CuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.205 _cell_length_b 5.036 _cell_length_c 9.044 _cell_angle_alpha 56.663 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CuF6 _chemical_formula_sum 'Li6 Cu2 F12' _cell_volume 198.064 _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 0.954 0.266 0.243 1.0 Li Li1 1 0.500 0.500 0.000 1.0 Li Li2 1 0.046 0.734 0.757 1.0 Li Li3 1 0.546 0.266 0.743 1.0 Li Li4 1 0.000 0.500 0.500 1.0 Li Li5 1 0.454 0.734 0.257 1.0 Cu Cu6 1 0.500 0.000 0.500 1.0 Cu Cu7 1 0.000 0.000 0.000 1.0 F F8 1 0.179 0.619 0.063 1.0 F F9 1 0.191 0.250 0.421 1.0 F F10 1 0.426 0.902 0.736 1.0 F F11 1 0.574 0.098 0.264 1.0 F F12 1 0.809 0.750 0.579 1.0 F F13 1 0.821 0.381 0.937 1.0 F F14 1 0.321 0.619 0.563 1.0 F F15 1 0.309 0.250 0.921 1.0 F F16 1 0.074 0.902 0.236 1.0 F F17 1 0.926 0.098 0.764 1.0 F F18 1 0.691 0.750 0.079 1.0 F F19 1 0.679 0.381 0.437 1.0 [/CIF]

Mg14SnSiO16

Pmmm

orthorhombic

Mg14SnSiO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra, corners with four equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with four equivalent Mg(6)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Sn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form SnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Si(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form SiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Sn(1) atom to form OMg5Sn octahedra that share corners with two equivalent O(2)Mg5Si octahedra, corners with four equivalent O(1)Mg5Sn octahedra, edges with two equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(4)Mg4Sn2 octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Si(1) atom to form OMg5Si octahedra that share corners with two equivalent O(1)Mg5Sn octahedra, corners with four equivalent O(2)Mg5Si octahedra, edges with two equivalent O(5)Mg4Si2 octahedra, edges with two equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(5)Mg4Si2 octahedra, an edgeedge with one O(4)Mg4Sn2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(2)Mg5Si octahedra, edges with two equivalent O(1)Mg5Sn octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Sn(1) atoms to form OMg4Sn2 octahedra that share corners with two equivalent O(5)Mg4Si2 octahedra, corners with two equivalent O(4)Mg4Sn2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4SiSn octahedra, edges with four equivalent O(1)Mg5Sn octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent Si(1) atoms to form OMg4Si2 octahedra that share corners with two equivalent O(5)Mg4Si2 octahedra, corners with two equivalent O(4)Mg4Sn2 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(8)Mg4SiSn octahedra, edges with four equivalent O(2)Mg5Si octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Sn2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Sn octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Mg(2), two equivalent Mg(4), and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4Si2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(2)Mg5Si octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Sn(1), and one Si(1) atom to form OMg4SiSn octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(5)Mg4Si2 octahedra, edges with two equivalent O(4)Mg4Sn2 octahedra, edges with two equivalent O(2)Mg5Si octahedra, edges with two equivalent O(1)Mg5Sn octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4SiSn octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(2)Mg5Si octahedra, edges with two equivalent O(1)Mg5Sn octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(7)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

Mg14SnSiO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 1.99 Å. Both Mg(1)-O(6) bond lengths are 2.20 Å. Both Mg(1)-O(9) bond lengths are 2.18 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.05 Å. Both Mg(2)-O(7) bond lengths are 2.20 Å. Both Mg(2)-O(9) bond lengths are 2.15 Å. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Mg(3)-O(4) bond length is 2.23 Å. The Mg(3)-O(5) bond length is 2.10 Å. Both Mg(3)-O(3) bond lengths are 2.19 Å. Both Mg(3)-O(8) bond lengths are 2.20 Å. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mg(4)-O(6) bond length is 2.18 Å. The Mg(4)-O(7) bond length is 2.15 Å. Both Mg(4)-O(3) bond lengths are 2.19 Å. Both Mg(4)-O(9) bond lengths are 2.20 Å. In the fifth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra, corners with four equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Mg(5)-O(4) bond length is 2.28 Å. The Mg(5)-O(6) bond length is 2.11 Å. Both Mg(5)-O(1) bond lengths are 2.20 Å. Both Mg(5)-O(3) bond lengths are 2.17 Å. In the sixth Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra, corners with four equivalent Mg(6)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Mg(6)-O(5) bond length is 2.23 Å. The Mg(6)-O(7) bond length is 2.16 Å. Both Mg(6)-O(2) bond lengths are 2.20 Å. Both Mg(6)-O(3) bond lengths are 2.17 Å. In the seventh Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Sn(1)O6 octahedra, an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Mg(7)-O(1) bond length is 2.21 Å. The Mg(7)-O(2) bond length is 2.14 Å. The Mg(7)-O(8) bond length is 2.27 Å. The Mg(7)-O(9) bond length is 2.12 Å. Both Mg(7)-O(3) bond lengths are 2.20 Å. Sn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form SnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Sn(1)-O(1) bond lengths are 2.39 Å. Both Sn(1)-O(4) bond lengths are 2.20 Å. Both Sn(1)-O(8) bond lengths are 2.39 Å. Si(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form SiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Si(1)-O(2) bond lengths are 2.34 Å. Both Si(1)-O(5) bond lengths are 2.20 Å. Both Si(1)-O(8) bond lengths are 1.95 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Sn(1) atom to form OMg5Sn octahedra that share corners with two equivalent O(2)Mg5Si octahedra, corners with four equivalent O(1)Mg5Sn octahedra, edges with two equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(4)Mg4Sn2 octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one Si(1) atom to form OMg5Si octahedra that share corners with two equivalent O(1)Mg5Sn octahedra, corners with four equivalent O(2)Mg5Si octahedra, edges with two equivalent O(5)Mg4Si2 octahedra, edges with two equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(5)Mg4Si2 octahedra, an edgeedge with one O(4)Mg4Sn2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(2)Mg5Si octahedra, edges with two equivalent O(1)Mg5Sn octahedra, and edges with two equivalent O(9)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Sn(1) atoms to form OMg4Sn2 octahedra that share corners with two equivalent O(5)Mg4Si2 octahedra, corners with two equivalent O(4)Mg4Sn2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4SiSn octahedra, edges with four equivalent O(1)Mg5Sn octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent Si(1) atoms to form OMg4Si2 octahedra that share corners with two equivalent O(5)Mg4Si2 octahedra, corners with two equivalent O(4)Mg4Sn2 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(8)Mg4SiSn octahedra, edges with four equivalent O(2)Mg5Si octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Mg(1), two equivalent Mg(4), and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Sn2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Sn octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Mg(2), two equivalent Mg(4), and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4Si2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(2)Mg5Si octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Sn(1), and one Si(1) atom to form OMg4SiSn octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)Mg4SiSn octahedra, edges with two equivalent O(5)Mg4Si2 octahedra, edges with two equivalent O(4)Mg4Sn2 octahedra, edges with two equivalent O(2)Mg5Si octahedra, edges with two equivalent O(1)Mg5Sn octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4SiSn octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(2)Mg5Si octahedra, edges with two equivalent O(1)Mg5Sn octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(7)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.

[CIF] data_Mg14SiSnO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.773 _cell_length_b 8.670 _cell_length_c 4.390 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14SiSnO16 _chemical_formula_sum 'Mg14 Si1 Sn1 O16' _cell_volume 333.959 _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 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.000 1.0 Mg Mg2 1 0.000 0.257 0.500 1.0 Mg Mg3 1 0.000 0.743 0.500 1.0 Mg Mg4 1 0.500 0.251 0.500 1.0 Mg Mg5 1 0.500 0.749 0.500 1.0 Mg Mg6 1 0.260 0.000 0.500 1.0 Mg Mg7 1 0.254 0.500 0.500 1.0 Mg Mg8 1 0.740 0.000 0.500 1.0 Mg Mg9 1 0.746 0.500 0.500 1.0 Mg Mg10 1 0.258 0.254 0.000 1.0 Mg Mg11 1 0.258 0.746 0.000 1.0 Mg Mg12 1 0.742 0.254 0.000 1.0 Mg Mg13 1 0.742 0.746 0.000 1.0 Si Si14 1 0.000 0.500 0.000 1.0 Sn Sn15 1 0.000 0.000 0.000 1.0 O O16 1 0.273 0.000 0.000 1.0 O O17 1 0.267 0.500 0.000 1.0 O O18 1 0.727 0.000 0.000 1.0 O O19 1 0.733 0.500 0.000 1.0 O O20 1 0.250 0.250 0.500 1.0 O O21 1 0.250 0.750 0.500 1.0 O O22 1 0.750 0.250 0.500 1.0 O O23 1 0.750 0.750 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.275 0.000 1.0 O O29 1 0.000 0.725 0.000 1.0 O O30 1 0.500 0.252 0.000 1.0 O O31 1 0.500 0.748 0.000 1.0 [/CIF]

ErGa2

P6/mmm

hexagonal

ErGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. Er(1) is bonded to twelve equivalent Ga(1) atoms to form a mixture of face and edge-sharing ErGa12 cuboctahedra. Ga(1) is bonded in a 9-coordinate geometry to six equivalent Er(1) and three equivalent Ga(1) atoms.

ErGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. Er(1) is bonded to twelve equivalent Ga(1) atoms to form a mixture of face and edge-sharing ErGa12 cuboctahedra. All Er(1)-Ga(1) bond lengths are 3.14 Å. Ga(1) is bonded in a 9-coordinate geometry to six equivalent Er(1) and three equivalent Ga(1) atoms. All Ga(1)-Ga(1) bond lengths are 2.39 Å.

[CIF] data_ErGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.146 _cell_length_b 4.146 _cell_length_c 4.064 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErGa2 _chemical_formula_sum 'Er1 Ga2' _cell_volume 60.496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.000 0.000 0.000 1.0 Ga Ga1 1 0.667 0.333 0.500 1.0 Ga Ga2 1 0.333 0.667 0.500 1.0 [/CIF]

Zr4CuSb7

P4bm

tetragonal

Zr4CuSb7 crystallizes in the tetragonal P4bm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(5), and four equivalent Sb(6) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(3), one Sb(4), two equivalent Sb(6), and four equivalent Sb(5) atoms. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to two equivalent Cu(1), one Sb(1), two equivalent Sb(4), and four equivalent Sb(5) atoms. In the fourth Zr site, Zr(4) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(1), one Sb(2), one Sb(4), one Sb(5), two equivalent Sb(3), and two equivalent Sb(6) atoms. Cu(1) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Sb(4), and two equivalent Sb(6) atoms. There are six inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(2), two equivalent Zr(4), one Cu(1), one Sb(4), and two equivalent Sb(6) atoms. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3) and four equivalent Zr(4) atoms. In the fourth Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(4) atoms. In the fifth Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Zr(2) and four equivalent Zr(4) atoms. In the sixth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Cu(1), and two equivalent Sb(6) atoms.

Zr4CuSb7 crystallizes in the tetragonal P4bm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(5), and four equivalent Sb(6) atoms. The Zr(1)-Sb(2) bond length is 3.11 Å. All Zr(1)-Sb(5) bond lengths are 3.02 Å. All Zr(1)-Sb(6) bond lengths are 3.10 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(3), one Sb(4), two equivalent Sb(6), and four equivalent Sb(5) atoms. The Zr(2)-Cu(1) bond length is 3.06 Å. The Zr(2)-Sb(3) bond length is 3.08 Å. The Zr(2)-Sb(4) bond length is 3.20 Å. Both Zr(2)-Sb(6) bond lengths are 2.97 Å. There are two shorter (2.99 Å) and two longer (3.02 Å) Zr(2)-Sb(5) bond lengths. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to two equivalent Cu(1), one Sb(1), two equivalent Sb(4), and four equivalent Sb(5) atoms. Both Zr(3)-Cu(1) bond lengths are 3.09 Å. The Zr(3)-Sb(1) bond length is 3.09 Å. Both Zr(3)-Sb(4) bond lengths are 2.95 Å. All Zr(3)-Sb(5) bond lengths are 2.99 Å. In the fourth Zr site, Zr(4) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(1), one Sb(2), one Sb(4), one Sb(5), two equivalent Sb(3), and two equivalent Sb(6) atoms. The Zr(4)-Cu(1) bond length is 3.12 Å. The Zr(4)-Sb(1) bond length is 3.00 Å. The Zr(4)-Sb(2) bond length is 3.02 Å. The Zr(4)-Sb(4) bond length is 3.04 Å. The Zr(4)-Sb(5) bond length is 3.11 Å. There is one shorter (3.00 Å) and one longer (3.04 Å) Zr(4)-Sb(3) bond length. There is one shorter (2.99 Å) and one longer (3.12 Å) Zr(4)-Sb(6) bond length. Cu(1) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Sb(4), and two equivalent Sb(6) atoms. Both Cu(1)-Sb(4) bond lengths are 2.65 Å. Both Cu(1)-Sb(6) bond lengths are 2.61 Å. There are six inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(2), two equivalent Zr(4), one Cu(1), one Sb(4), and two equivalent Sb(6) atoms. The Sb(6)-Sb(4) bond length is 3.04 Å. Both Sb(6)-Sb(6) bond lengths are 3.03 Å. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3) and four equivalent Zr(4) atoms. In the fourth Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(4) atoms. In the fifth Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Zr(2) and four equivalent Zr(4) atoms. In the sixth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Cu(1), and two equivalent Sb(6) atoms.

[CIF] data_Zr4CuSb7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.290 _cell_length_b 11.290 _cell_length_c 8.773 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4CuSb7 _chemical_formula_sum 'Zr16 Cu4 Sb28' _cell_volume 1118.263 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.500 0.500 0.301 1.0 Zr Zr1 1 0.000 0.000 0.301 1.0 Zr Zr2 1 0.746 0.246 0.293 1.0 Zr Zr3 1 0.254 0.754 0.293 1.0 Zr Zr4 1 0.246 0.254 0.293 1.0 Zr Zr5 1 0.754 0.746 0.293 1.0 Zr Zr6 1 0.000 0.500 0.285 1.0 Zr Zr7 1 0.500 0.000 0.285 1.0 Zr Zr8 1 0.005 0.249 0.820 1.0 Zr Zr9 1 0.995 0.751 0.820 1.0 Zr Zr10 1 0.505 0.251 0.820 1.0 Zr Zr11 1 0.495 0.749 0.820 1.0 Zr Zr12 1 0.751 0.005 0.820 1.0 Zr Zr13 1 0.249 0.995 0.820 1.0 Zr Zr14 1 0.749 0.505 0.820 1.0 Zr Zr15 1 0.251 0.495 0.820 1.0 Cu Cu16 1 0.874 0.374 0.552 1.0 Cu Cu17 1 0.126 0.626 0.552 1.0 Cu Cu18 1 0.374 0.126 0.552 1.0 Cu Cu19 1 0.626 0.874 0.552 1.0 Sb Sb20 1 0.000 0.500 0.933 1.0 Sb Sb21 1 0.500 0.000 0.933 1.0 Sb Sb22 1 0.500 0.500 0.947 1.0 Sb Sb23 1 0.000 0.000 0.947 1.0 Sb Sb24 1 0.253 0.247 0.942 1.0 Sb Sb25 1 0.747 0.753 0.942 1.0 Sb Sb26 1 0.753 0.253 0.942 1.0 Sb Sb27 1 0.247 0.747 0.942 1.0 Sb Sb28 1 0.108 0.392 0.558 1.0 Sb Sb29 1 0.892 0.608 0.558 1.0 Sb Sb30 1 0.608 0.108 0.558 1.0 Sb Sb31 1 0.392 0.892 0.558 1.0 Sb Sb32 1 0.497 0.251 0.175 1.0 Sb Sb33 1 0.503 0.749 0.175 1.0 Sb Sb34 1 0.997 0.249 0.175 1.0 Sb Sb35 1 0.003 0.751 0.175 1.0 Sb Sb36 1 0.749 0.497 0.175 1.0 Sb Sb37 1 0.251 0.503 0.175 1.0 Sb Sb38 1 0.751 0.997 0.175 1.0 Sb Sb39 1 0.249 0.003 0.175 1.0 Sb Sb40 1 0.643 0.375 0.557 1.0 Sb Sb41 1 0.357 0.625 0.557 1.0 Sb Sb42 1 0.143 0.125 0.557 1.0 Sb Sb43 1 0.857 0.875 0.557 1.0 Sb Sb44 1 0.625 0.643 0.557 1.0 Sb Sb45 1 0.375 0.357 0.557 1.0 Sb Sb46 1 0.875 0.143 0.557 1.0 Sb Sb47 1 0.125 0.857 0.557 1.0 [/CIF]

K2Ti(CuS2)2

P4_2/mcm

tetragonal

K2Ti(CuS2)2 crystallizes in the tetragonal P4_2/mcm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Ti(1) is bonded to four equivalent S(1) atoms to form TiS4 tetrahedra that share edges with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and edges with two equivalent Ti(1)S4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent K(1), one Ti(1), and two equivalent Cu(1) atoms.

K2Ti(CuS2)2 crystallizes in the tetragonal P4_2/mcm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. All K(1)-S(1) bond lengths are 3.39 Å. Ti(1) is bonded to four equivalent S(1) atoms to form TiS4 tetrahedra that share edges with four equivalent Cu(1)S4 tetrahedra. All Ti(1)-S(1) bond lengths are 2.28 Å. Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and edges with two equivalent Ti(1)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.35 Å. S(1) is bonded in a 7-coordinate geometry to four equivalent K(1), one Ti(1), and two equivalent Cu(1) atoms.

[CIF] data_K2Ti(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.546 _cell_length_b 5.546 _cell_length_c 12.955 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ti(CuS2)2 _chemical_formula_sum 'K4 Ti2 Cu4 S8' _cell_volume 398.508 _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 0.260 0.260 0.000 1.0 K K1 1 0.740 0.740 0.000 1.0 K K2 1 0.740 0.260 0.500 1.0 K K3 1 0.260 0.740 0.500 1.0 Ti Ti4 1 0.000 0.000 0.250 1.0 Ti Ti5 1 0.000 0.000 0.750 1.0 Cu Cu6 1 0.000 0.500 0.250 1.0 Cu Cu7 1 0.000 0.500 0.750 1.0 Cu Cu8 1 0.500 0.000 0.750 1.0 Cu Cu9 1 0.500 0.000 0.250 1.0 S S10 1 0.240 0.240 0.350 1.0 S S11 1 0.760 0.760 0.650 1.0 S S12 1 0.760 0.760 0.350 1.0 S S13 1 0.760 0.240 0.850 1.0 S S14 1 0.760 0.240 0.150 1.0 S S15 1 0.240 0.240 0.650 1.0 S S16 1 0.240 0.760 0.150 1.0 S S17 1 0.240 0.760 0.850 1.0 [/CIF]

Rb2NdBr5

Pnma

orthorhombic

Rb2NdBr5 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. Nd(1) is bonded to one Br(1), one Br(3), one Br(4), and four equivalent Br(2) atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Rb(1) and one Nd(1) atom to form a mixture of distorted edge and corner-sharing BrRb4Nd trigonal bipyramids. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Rb(1) and two equivalent Nd(1) atoms. In the third Br site, Br(3) is bonded to four equivalent Rb(1) and one Nd(1) atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Nd trigonal bipyramids. In the fourth Br site, Br(4) is bonded to four equivalent Rb(1) and one Nd(1) atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Nd trigonal bipyramids.

Rb2NdBr5 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. There is one shorter (3.51 Å) and one longer (3.60 Å) Rb(1)-Br(1) bond length. There is one shorter (3.67 Å) and one longer (3.69 Å) Rb(1)-Br(2) bond length. There is one shorter (3.43 Å) and one longer (3.46 Å) Rb(1)-Br(3) bond length. There is one shorter (3.44 Å) and one longer (3.46 Å) Rb(1)-Br(4) bond length. Nd(1) is bonded to one Br(1), one Br(3), one Br(4), and four equivalent Br(2) atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. The Nd(1)-Br(1) bond length is 2.93 Å. The Nd(1)-Br(3) bond length is 2.96 Å. The Nd(1)-Br(4) bond length is 2.93 Å. There are two shorter (3.01 Å) and two longer (3.04 Å) Nd(1)-Br(2) bond lengths. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Rb(1) and one Nd(1) atom to form a mixture of distorted edge and corner-sharing BrRb4Nd trigonal bipyramids. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent Rb(1) and two equivalent Nd(1) atoms. In the third Br site, Br(3) is bonded to four equivalent Rb(1) and one Nd(1) atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Nd trigonal bipyramids. In the fourth Br site, Br(4) is bonded to four equivalent Rb(1) and one Nd(1) atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Nd trigonal bipyramids.

[CIF] data_Rb2NdBr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.652 _cell_length_b 9.350 _cell_length_c 13.815 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NdBr5 _chemical_formula_sum 'Rb8 Nd4 Br20' _cell_volume 1117.671 _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 0.941 0.005 0.828 1.0 Rb Rb1 1 0.059 0.995 0.172 1.0 Rb Rb2 1 0.441 0.995 0.672 1.0 Rb Rb3 1 0.059 0.505 0.172 1.0 Rb Rb4 1 0.559 0.005 0.328 1.0 Rb Rb5 1 0.941 0.495 0.828 1.0 Rb Rb6 1 0.559 0.495 0.328 1.0 Rb Rb7 1 0.441 0.505 0.672 1.0 Nd Nd8 1 0.925 0.750 0.506 1.0 Nd Nd9 1 0.075 0.250 0.494 1.0 Nd Nd10 1 0.425 0.250 0.994 1.0 Nd Nd11 1 0.575 0.750 0.006 1.0 Br Br12 1 0.120 0.750 0.679 1.0 Br Br13 1 0.880 0.250 0.321 1.0 Br Br14 1 0.620 0.250 0.821 1.0 Br Br15 1 0.380 0.750 0.179 1.0 Br Br16 1 0.834 0.044 0.572 1.0 Br Br17 1 0.166 0.956 0.428 1.0 Br Br18 1 0.334 0.956 0.928 1.0 Br Br19 1 0.166 0.544 0.428 1.0 Br Br20 1 0.666 0.044 0.072 1.0 Br Br21 1 0.834 0.456 0.572 1.0 Br Br22 1 0.666 0.456 0.072 1.0 Br Br23 1 0.334 0.544 0.928 1.0 Br Br24 1 0.583 0.750 0.510 1.0 Br Br25 1 0.417 0.250 0.490 1.0 Br Br26 1 0.083 0.250 0.990 1.0 Br Br27 1 0.917 0.750 0.010 1.0 Br Br28 1 0.655 0.750 0.799 1.0 Br Br29 1 0.345 0.250 0.201 1.0 Br Br30 1 0.155 0.250 0.701 1.0 Br Br31 1 0.845 0.750 0.299 1.0 [/CIF]

BaSrNbInO6

F-43m

cubic

BaSrNbInO6 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 Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent In(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent In(1)O6 octahedra. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent In(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent O(1) atoms to form InO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Nb(1), and one In(1) atom.

BaSrNbInO6 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 Sr(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent In(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.95 Å. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent In(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.95 Å. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent In(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Nb(1)-O(1) bond lengths are 2.01 Å. In(1) is bonded to six equivalent O(1) atoms to form InO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All In(1)-O(1) bond lengths are 2.17 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), one Nb(1), and one In(1) atom.

[CIF] data_BaSrNbInO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.907 _cell_length_b 5.907 _cell_length_c 5.907 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrNbInO6 _chemical_formula_sum 'Ba1 Sr1 Nb1 In1 O6' _cell_volume 145.760 _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 Sr Sr1 1 0.750 0.750 0.750 1.0 Nb Nb2 1 0.500 0.500 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 O O4 1 0.741 0.259 0.259 1.0 O O5 1 0.259 0.741 0.741 1.0 O O6 1 0.741 0.259 0.741 1.0 O O7 1 0.259 0.741 0.259 1.0 O O8 1 0.741 0.741 0.259 1.0 O O9 1 0.259 0.259 0.741 1.0 [/CIF]

CoOOH

P1

triclinic

CoOOH crystallizes in the triclinic P1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) 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 edge-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(6) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(7) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(4) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Co(4), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(3), and one H(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(2), one Co(3), one Co(4), and one H(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Co(2), one Co(3), one Co(4), and one H(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(4), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to one Co(1), one Co(3), one Co(4), and one H(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(3), and one H(4) atom.

CoOOH crystallizes in the triclinic P1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form edge-sharing CoO6 octahedra. The Co(1)-O(1) bond length is 1.91 Å. The Co(1)-O(2) bond length is 2.16 Å. The Co(1)-O(3) bond length is 1.93 Å. The Co(1)-O(6) bond length is 1.92 Å. The Co(1)-O(7) bond length is 2.16 Å. The Co(1)-O(8) bond length is 1.91 Å. In the second Co site, Co(2) 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 edge-sharing CoO6 octahedra. The Co(2)-O(2) bond length is 1.89 Å. The Co(2)-O(3) bond length is 1.94 Å. The Co(2)-O(4) bond length is 2.13 Å. The Co(2)-O(5) bond length is 1.88 Å. The Co(2)-O(6) bond length is 2.25 Å. The Co(2)-O(8) bond length is 1.95 Å. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form edge-sharing CoO6 octahedra. The Co(3)-O(1) bond length is 2.24 Å. The Co(3)-O(2) bond length is 1.89 Å. The Co(3)-O(4) bond length is 1.91 Å. The Co(3)-O(5) bond length is 1.91 Å. The Co(3)-O(7) bond length is 1.91 Å. The Co(3)-O(8) bond length is 2.22 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing CoO6 octahedra. The Co(4)-O(1) bond length is 1.94 Å. The Co(4)-O(3) bond length is 2.26 Å. The Co(4)-O(4) bond length is 1.88 Å. The Co(4)-O(5) bond length is 2.14 Å. The Co(4)-O(6) bond length is 1.94 Å. The Co(4)-O(7) bond length is 1.89 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one O(5) atom. The H(1)-O(1) bond length is 1.06 Å. The H(1)-O(5) bond length is 1.45 Å. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(6) atom. The H(2)-O(2) bond length is 1.47 Å. The H(2)-O(6) bond length is 1.05 Å. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(7) atom. The H(3)-O(3) bond length is 1.05 Å. The H(3)-O(7) bond length is 1.48 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(4) and one O(8) atom. The H(4)-O(4) bond length is 1.45 Å. The H(4)-O(8) bond length is 1.06 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Co(4), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(3), and one H(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(2), one Co(3), one Co(4), and one H(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Co(2), one Co(3), one Co(4), and one H(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(4), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to one Co(1), one Co(3), one Co(4), and one H(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(3), and one H(4) atom.

[CIF] data_CoHO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.946 _cell_length_b 6.162 _cell_length_c 5.102 _cell_angle_alpha 94.845 _cell_angle_beta 95.049 _cell_angle_gamma 113.462 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoHO2 _chemical_formula_sum 'Co4 H4 O8' _cell_volume 140.867 _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 Co Co0 1 1.000 0.750 0.500 1.0 Co Co1 1 0.004 0.493 0.996 1.0 Co Co2 1 0.000 0.251 0.500 1.0 Co Co3 1 0.996 0.007 0.004 1.0 H H4 1 0.461 0.111 0.747 1.0 H H5 1 0.541 0.640 0.754 1.0 H H6 1 0.458 0.860 0.246 1.0 H H7 1 0.540 0.388 0.254 1.0 O O8 1 0.227 0.052 0.709 1.0 O O9 1 0.217 0.555 0.700 1.0 O O10 1 0.226 0.802 0.206 1.0 O O11 1 0.219 0.308 0.203 1.0 O O12 1 0.781 0.194 0.795 1.0 O O13 1 0.774 0.698 0.795 1.0 O O14 1 0.784 0.944 0.299 1.0 O O15 1 0.773 0.447 0.292 1.0 [/CIF]

Na2CoAgF6

Fm-3m

cubic

Na2CoAgF6 crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Co(1)F6 octahedra, and faces with four equivalent Ag(1)F6 octahedra. Co(1) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Co(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to four equivalent Na(1), one Co(1), and one Ag(1) atom.

Na2CoAgF6 crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Co(1)F6 octahedra, and faces with four equivalent Ag(1)F6 octahedra. All Na(1)-F(1) bond lengths are 2.99 Å. Co(1) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Co(1)-F(1) bond lengths are 1.94 Å. Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Co(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-F(1) bond lengths are 2.28 Å. F(1) is bonded in a linear geometry to four equivalent Na(1), one Co(1), and one Ag(1) atom.

[CIF] data_Na2CoAgF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.976 _cell_length_b 5.976 _cell_length_c 5.976 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CoAgF6 _chemical_formula_sum 'Na2 Co1 Ag1 F6' _cell_volume 150.923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.250 0.250 1.0 Na Na1 1 0.750 0.750 0.750 1.0 Co Co2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 F F4 1 0.230 0.770 0.230 1.0 F F5 1 0.770 0.770 0.230 1.0 F F6 1 0.770 0.230 0.770 1.0 F F7 1 0.770 0.230 0.230 1.0 F F8 1 0.230 0.770 0.770 1.0 F F9 1 0.230 0.230 0.770 1.0 [/CIF]

LiFeF3

P2_13

cubic

LiFeF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. Fe(1) is bonded to six equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 49°. F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids.

LiFeF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. There are three shorter (1.99 Å) and three longer (2.29 Å) Li(1)-F(1) bond lengths. Fe(1) is bonded to six equivalent F(1) atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.08 Å) and three longer (2.11 Å) Fe(1)-F(1) bond lengths. F(1) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids.

[CIF] data_LiFeF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.133 _cell_length_b 6.133 _cell_length_c 6.133 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeF3 _chemical_formula_sum 'Li4 Fe4 F12' _cell_volume 230.636 _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 0.878 0.878 0.878 1.0 Li Li1 1 0.122 0.378 0.622 1.0 Li Li2 1 0.622 0.122 0.378 1.0 Li Li3 1 0.378 0.622 0.122 1.0 Fe Fe4 1 0.162 0.162 0.162 1.0 Fe Fe5 1 0.338 0.838 0.662 1.0 Fe Fe6 1 0.662 0.338 0.838 1.0 Fe Fe7 1 0.838 0.662 0.338 1.0 F F8 1 0.013 0.735 0.620 1.0 F F9 1 0.265 0.120 0.487 1.0 F F10 1 0.120 0.487 0.265 1.0 F F11 1 0.380 0.513 0.765 1.0 F F12 1 0.235 0.880 0.987 1.0 F F13 1 0.487 0.265 0.120 1.0 F F14 1 0.513 0.765 0.380 1.0 F F15 1 0.765 0.380 0.513 1.0 F F16 1 0.620 0.013 0.735 1.0 F F17 1 0.880 0.987 0.235 1.0 F F18 1 0.735 0.620 0.013 1.0 F F19 1 0.987 0.235 0.880 1.0 [/CIF]

GeC

Fm-3m

cubic

GeC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Ge(1) is bonded to six equivalent C(1) atoms to form a mixture of corner and edge-sharing GeC6 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to six equivalent Ge(1) atoms to form a mixture of corner and edge-sharing CGe6 octahedra. The corner-sharing octahedra are not tilted.

GeC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Ge(1) is bonded to six equivalent C(1) atoms to form a mixture of corner and edge-sharing GeC6 octahedra. The corner-sharing octahedra are not tilted. All Ge(1)-C(1) bond lengths are 2.19 Å. C(1) is bonded to six equivalent Ge(1) atoms to form a mixture of corner and edge-sharing CGe6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.102 _cell_length_b 3.102 _cell_length_c 3.102 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeC _chemical_formula_sum 'Ge1 C1' _cell_volume 21.106 _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 Ge Ge0 1 0.000 0.000 0.000 1.0 C C1 1 0.500 0.500 0.500 1.0 [/CIF]

MgB2O7

P4_2/n

tetragonal

MgB2O7 crystallizes in the tetragonal P4_2/n space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent B(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one B(1) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent B(1) atoms. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one B(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one B(1) atom.

MgB2O7 crystallizes in the tetragonal P4_2/n space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent B(1)O4 tetrahedra. Both Mg(1)-O(2) bond lengths are 2.05 Å. Both Mg(1)-O(3) bond lengths are 2.09 Å. Both Mg(1)-O(4) bond lengths are 2.09 Å. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-53°. The B(1)-O(1) bond length is 1.50 Å. The B(1)-O(2) bond length is 1.42 Å. The B(1)-O(3) bond length is 1.44 Å. The B(1)-O(4) bond length is 1.44 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one Mg(1) and one B(1) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent B(1) atoms. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one B(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one B(1) atom.

[CIF] data_MgB2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.309 _cell_length_b 7.309 _cell_length_c 8.720 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgB2O7 _chemical_formula_sum 'Mg4 B8 O28' _cell_volume 465.847 _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 0.750 0.750 0.250 1.0 Mg Mg1 1 0.250 0.250 0.250 1.0 Mg Mg2 1 0.250 0.750 0.750 1.0 Mg Mg3 1 0.750 0.250 0.750 1.0 B B4 1 0.867 0.633 0.892 1.0 B B5 1 0.133 0.367 0.892 1.0 B B6 1 0.133 0.633 0.392 1.0 B B7 1 0.867 0.367 0.392 1.0 B B8 1 0.633 0.867 0.608 1.0 B B9 1 0.367 0.133 0.608 1.0 B B10 1 0.367 0.867 0.108 1.0 B B11 1 0.633 0.133 0.108 1.0 O O12 1 0.500 0.000 0.039 1.0 O O13 1 0.500 0.000 0.539 1.0 O O14 1 0.000 0.500 0.461 1.0 O O15 1 0.000 0.500 0.961 1.0 O O16 1 0.767 0.703 0.019 1.0 O O17 1 0.233 0.297 0.019 1.0 O O18 1 0.203 0.733 0.519 1.0 O O19 1 0.797 0.267 0.519 1.0 O O20 1 0.733 0.797 0.481 1.0 O O21 1 0.267 0.203 0.481 1.0 O O22 1 0.297 0.767 0.981 1.0 O O23 1 0.703 0.233 0.981 1.0 O O24 1 0.763 0.534 0.779 1.0 O O25 1 0.237 0.466 0.779 1.0 O O26 1 0.034 0.737 0.279 1.0 O O27 1 0.966 0.263 0.279 1.0 O O28 1 0.737 0.966 0.721 1.0 O O29 1 0.263 0.034 0.721 1.0 O O30 1 0.466 0.763 0.221 1.0 O O31 1 0.534 0.237 0.221 1.0 O O32 1 0.973 0.765 0.808 1.0 O O33 1 0.027 0.235 0.808 1.0 O O34 1 0.265 0.527 0.308 1.0 O O35 1 0.735 0.473 0.308 1.0 O O36 1 0.527 0.735 0.692 1.0 O O37 1 0.473 0.265 0.692 1.0 O O38 1 0.235 0.973 0.192 1.0 O O39 1 0.765 0.027 0.192 1.0 [/CIF]

Zr5Pd9P7

Amm2

orthorhombic

Zr5Pd9P7 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to two equivalent Pd(1), two equivalent Pd(4), four equivalent Pd(3), one P(1), and four equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to two equivalent Pd(2), four equivalent Pd(5), one P(2), and four equivalent P(4) atoms. In the third Zr site, Zr(3) is bonded in a 13-coordinate geometry to one Pd(1), one Pd(3), two equivalent Pd(2), two equivalent Pd(4), two equivalent Pd(5), one P(2), two equivalent P(1), and two equivalent P(4) atoms. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 11-coordinate geometry to one Zr(3), two equivalent Zr(1), one Pd(3), two equivalent Pd(4), two equivalent Pd(5), one P(3), and two equivalent P(1) atoms. In the second Pd site, Pd(2) is bonded to two equivalent Zr(2), four equivalent Zr(3), two equivalent Pd(5), two equivalent P(2), and two equivalent P(4) atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with four equivalent Pd(4)Zr4P4Pd4 cuboctahedra, corners with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra, faces with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, and faces with two equivalent Pd(2)Zr6P4Pd2 cuboctahedra. In the third Pd site, Pd(3) is bonded to one Zr(3), four equivalent Zr(1), one Pd(1), two equivalent Pd(4), two equivalent P(1), and two equivalent P(3) atoms to form distorted PdZr5P4Pd3 cuboctahedra that share corners with two equivalent Pd(2)Zr6P4Pd2 cuboctahedra, corners with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, faces with four equivalent Pd(4)Zr4P4Pd4 cuboctahedra, and faces with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra. In the fourth Pd site, Pd(4) is bonded to two equivalent Zr(1), two equivalent Zr(3), two equivalent Pd(1), two equivalent Pd(3), one P(1), one P(4), and two equivalent P(3) atoms to form distorted PdZr4P4Pd4 cuboctahedra that share corners with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, corners with two equivalent Pd(2)Zr6P4Pd2 cuboctahedra, edges with two equivalent Pd(3)Zr5P4Pd3 cuboctahedra, a faceface with one Pd(2)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, and faces with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra. In the fifth Pd site, Pd(5) is bonded in a 8-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), one Pd(2), two equivalent Pd(1), one P(1), one P(4), and two equivalent P(2) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(3), one Pd(4), one Pd(5), two equivalent Pd(1), and two equivalent Pd(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(3), two equivalent Pd(2), and four equivalent Pd(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Pd(1), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the fourth P site, P(4) is bonded in a 7-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), one Pd(2), one Pd(4), and one Pd(5) atom.

Zr5Pd9P7 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to two equivalent Pd(1), two equivalent Pd(4), four equivalent Pd(3), one P(1), and four equivalent P(3) atoms. Both Zr(1)-Pd(1) bond lengths are 3.05 Å. There is one shorter (3.08 Å) and one longer (3.13 Å) Zr(1)-Pd(4) bond length. There are two shorter (2.96 Å) and two longer (3.00 Å) Zr(1)-Pd(3) bond lengths. The Zr(1)-P(1) bond length is 2.60 Å. There are two shorter (2.70 Å) and two longer (2.81 Å) Zr(1)-P(3) bond lengths. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to two equivalent Pd(2), four equivalent Pd(5), one P(2), and four equivalent P(4) atoms. Both Zr(2)-Pd(2) bond lengths are 3.01 Å. All Zr(2)-Pd(5) bond lengths are 3.02 Å. The Zr(2)-P(2) bond length is 2.60 Å. All Zr(2)-P(4) bond lengths are 2.71 Å. In the third Zr site, Zr(3) is bonded in a 13-coordinate geometry to one Pd(1), one Pd(3), two equivalent Pd(2), two equivalent Pd(4), two equivalent Pd(5), one P(2), two equivalent P(1), and two equivalent P(4) atoms. The Zr(3)-Pd(1) bond length is 3.22 Å. The Zr(3)-Pd(3) bond length is 2.91 Å. Both Zr(3)-Pd(2) bond lengths are 3.04 Å. Both Zr(3)-Pd(4) bond lengths are 2.98 Å. Both Zr(3)-Pd(5) bond lengths are 3.08 Å. The Zr(3)-P(2) bond length is 2.74 Å. Both Zr(3)-P(1) bond lengths are 2.76 Å. Both Zr(3)-P(4) bond lengths are 2.72 Å. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 11-coordinate geometry to one Zr(3), two equivalent Zr(1), one Pd(3), two equivalent Pd(4), two equivalent Pd(5), one P(3), and two equivalent P(1) atoms. The Pd(1)-Pd(3) bond length is 2.86 Å. Both Pd(1)-Pd(4) bond lengths are 2.99 Å. Both Pd(1)-Pd(5) bond lengths are 2.94 Å. The Pd(1)-P(3) bond length is 2.53 Å. Both Pd(1)-P(1) bond lengths are 2.50 Å. In the second Pd site, Pd(2) is bonded to two equivalent Zr(2), four equivalent Zr(3), two equivalent Pd(5), two equivalent P(2), and two equivalent P(4) atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with four equivalent Pd(4)Zr4P4Pd4 cuboctahedra, corners with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra, faces with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, and faces with two equivalent Pd(2)Zr6P4Pd2 cuboctahedra. Both Pd(2)-Pd(5) bond lengths are 2.91 Å. Both Pd(2)-P(2) bond lengths are 2.50 Å. Both Pd(2)-P(4) bond lengths are 2.46 Å. In the third Pd site, Pd(3) is bonded to one Zr(3), four equivalent Zr(1), one Pd(1), two equivalent Pd(4), two equivalent P(1), and two equivalent P(3) atoms to form distorted PdZr5P4Pd3 cuboctahedra that share corners with two equivalent Pd(2)Zr6P4Pd2 cuboctahedra, corners with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, faces with four equivalent Pd(4)Zr4P4Pd4 cuboctahedra, and faces with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra. Both Pd(3)-Pd(4) bond lengths are 2.85 Å. Both Pd(3)-P(1) bond lengths are 2.51 Å. There is one shorter (2.48 Å) and one longer (2.54 Å) Pd(3)-P(3) bond length. In the fourth Pd site, Pd(4) is bonded to two equivalent Zr(1), two equivalent Zr(3), two equivalent Pd(1), two equivalent Pd(3), one P(1), one P(4), and two equivalent P(3) atoms to form distorted PdZr4P4Pd4 cuboctahedra that share corners with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, corners with two equivalent Pd(2)Zr6P4Pd2 cuboctahedra, edges with two equivalent Pd(3)Zr5P4Pd3 cuboctahedra, a faceface with one Pd(2)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(4)Zr4P4Pd4 cuboctahedra, and faces with four equivalent Pd(3)Zr5P4Pd3 cuboctahedra. The Pd(4)-P(1) bond length is 2.71 Å. The Pd(4)-P(4) bond length is 2.44 Å. Both Pd(4)-P(3) bond lengths are 2.50 Å. In the fifth Pd site, Pd(5) is bonded in a 8-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), one Pd(2), two equivalent Pd(1), one P(1), one P(4), and two equivalent P(2) atoms. The Pd(5)-P(1) bond length is 2.45 Å. The Pd(5)-P(4) bond length is 2.40 Å. Both Pd(5)-P(2) bond lengths are 2.61 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Zr(3), one Pd(4), one Pd(5), two equivalent Pd(1), and two equivalent Pd(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Zr(2), two equivalent Zr(3), two equivalent Pd(2), and four equivalent Pd(5) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Pd(1), two equivalent Pd(3), and two equivalent Pd(4) atoms. In the fourth P site, P(4) is bonded in a 7-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), one Pd(2), one Pd(4), and one Pd(5) atom.

[CIF] data_Zr5P7Pd9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.636 _cell_length_b 13.636 _cell_length_c 3.832 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 152.335 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5P7Pd9 _chemical_formula_sum 'Zr5 P7 Pd9' _cell_volume 330.821 _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 0.912 0.454 0.500 1.0 Zr Zr1 1 0.454 0.912 0.500 1.0 Zr Zr2 1 0.474 0.474 0.000 1.0 Zr Zr3 1 0.178 0.001 0.000 1.0 Zr Zr4 1 0.001 0.178 0.000 1.0 P P5 1 0.741 0.030 0.500 1.0 P P6 1 0.872 0.872 0.000 1.0 P P7 1 0.611 0.183 0.000 1.0 P P8 1 0.183 0.611 0.000 1.0 P P9 1 0.443 0.306 0.500 1.0 P P10 1 0.030 0.741 0.500 1.0 P P11 1 0.306 0.443 0.500 1.0 Pd Pd12 1 0.780 0.501 0.000 1.0 Pd Pd13 1 0.501 0.780 0.000 1.0 Pd Pd14 1 0.118 0.118 0.500 1.0 Pd Pd15 1 0.210 0.816 0.000 1.0 Pd Pd16 1 0.139 0.455 0.500 1.0 Pd Pd17 1 0.455 0.139 0.500 1.0 Pd Pd18 1 0.681 0.799 0.500 1.0 Pd Pd19 1 0.799 0.681 0.500 1.0 Pd Pd20 1 0.816 0.210 0.000 1.0 [/CIF]

Zn3In2O6

R3m

trigonal

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(5) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with six equivalent Zn(1)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the second Zn site, Zn(2) is bonded to one O(6) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third Zn site, Zn(3) is bonded to one O(2) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with six equivalent Zn(3)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form InO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with six equivalent In(1)O6 octahedra. In the second In site, In(2) is bonded to one O(1), one O(4), and three equivalent O(3) atoms to form InO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent In(2)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zn(1) and one In(2) atom to form OZn3In tetrahedra that share a cornercorner with one O(4)Zn3In tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, and corners with six equivalent O(1)Zn3In tetrahedra. In the second O site, O(2) is bonded to one Zn(3) and three equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with three equivalent O(4)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, and corners with six equivalent O(2)Zn4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent In(2) atoms. In the fourth O site, O(4) is bonded to three equivalent Zn(3) and one In(2) atom to form OZn3In tetrahedra that share a cornercorner with one O(1)Zn3In tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with six equivalent O(4)Zn3In tetrahedra. In the fifth O site, O(5) is bonded to one Zn(1) and three equivalent In(1) atoms to form distorted OZnIn3 tetrahedra that share corners with three equivalent O(1)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, corners with six equivalent O(5)ZnIn3 tetrahedra, and edges with three equivalent O(6)ZnIn3 tetrahedra. In the sixth O site, O(6) is bonded to one Zn(2) and three equivalent In(1) atoms to form OZnIn3 tetrahedra that share corners with three equivalent O(2)Zn4 tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, corners with six equivalent O(6)ZnIn3 tetrahedra, and edges with three equivalent O(5)ZnIn3 tetrahedra.

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(5) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with six equivalent Zn(1)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. The Zn(1)-O(5) bond length is 1.97 Å. All Zn(1)-O(1) bond lengths are 2.09 Å. In the second Zn site, Zn(2) is bonded to one O(6) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent In(1)O6 octahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. The Zn(2)-O(6) bond length is 2.00 Å. All Zn(2)-O(2) bond lengths are 2.06 Å. In the third Zn site, Zn(3) is bonded to one O(2) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with six equivalent Zn(3)O4 tetrahedra, and corners with three equivalent In(2)O5 trigonal bipyramids. The Zn(3)-O(2) bond length is 2.01 Å. All Zn(3)-O(4) bond lengths are 2.07 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form InO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with six equivalent In(1)O6 octahedra. All In(1)-O(5) bond lengths are 2.26 Å. All In(1)-O(6) bond lengths are 2.24 Å. In the second In site, In(2) is bonded to one O(1), one O(4), and three equivalent O(3) atoms to form InO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra, and corners with six equivalent In(2)O5 trigonal bipyramids. The In(2)-O(1) bond length is 2.20 Å. The In(2)-O(4) bond length is 2.24 Å. All In(2)-O(3) bond lengths are 2.00 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zn(1) and one In(2) atom to form OZn3In tetrahedra that share a cornercorner with one O(4)Zn3In tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, and corners with six equivalent O(1)Zn3In tetrahedra. In the second O site, O(2) is bonded to one Zn(3) and three equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with three equivalent O(4)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, and corners with six equivalent O(2)Zn4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent In(2) atoms. In the fourth O site, O(4) is bonded to three equivalent Zn(3) and one In(2) atom to form OZn3In tetrahedra that share a cornercorner with one O(1)Zn3In tetrahedra, corners with three equivalent O(2)Zn4 tetrahedra, and corners with six equivalent O(4)Zn3In tetrahedra. In the fifth O site, O(5) is bonded to one Zn(1) and three equivalent In(1) atoms to form distorted OZnIn3 tetrahedra that share corners with three equivalent O(1)Zn3In tetrahedra, corners with three equivalent O(6)ZnIn3 tetrahedra, corners with six equivalent O(5)ZnIn3 tetrahedra, and edges with three equivalent O(6)ZnIn3 tetrahedra. In the sixth O site, O(6) is bonded to one Zn(2) and three equivalent In(1) atoms to form OZnIn3 tetrahedra that share corners with three equivalent O(2)Zn4 tetrahedra, corners with three equivalent O(5)ZnIn3 tetrahedra, corners with six equivalent O(6)ZnIn3 tetrahedra, and edges with three equivalent O(5)ZnIn3 tetrahedra.

[CIF] data_Zn3In2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.303 _cell_length_b 14.303 _cell_length_c 14.303 _cell_angle_alpha 13.881 _cell_angle_beta 13.881 _cell_angle_gamma 13.881 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3In2O6 _chemical_formula_sum 'Zn3 In2 O6' _cell_volume 146.553 _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 0.263 0.263 0.263 1.0 Zn Zn1 1 0.738 0.738 0.738 1.0 Zn Zn2 1 0.131 0.131 0.131 1.0 In In3 1 0.001 0.001 0.001 1.0 In In4 1 0.863 0.863 0.863 1.0 O O5 1 0.915 0.915 0.915 1.0 O O6 1 0.084 0.084 0.084 1.0 O O7 1 0.194 0.194 0.194 1.0 O O8 1 0.810 0.810 0.810 1.0 O O9 1 0.309 0.309 0.309 1.0 O O10 1 0.691 0.691 0.691 1.0 [/CIF]

Pr3Ni8Al

P6_3/mmc

hexagonal

Pr3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 12-coordinate geometry to nine equivalent Ni(1) and three equivalent Al(1) atoms. In the second Pr site, Pr(2) is bonded in a 6-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Pr(2), three equivalent Pr(1), one Ni(2), one Ni(3), four equivalent Ni(1), and one Al(1) atom to form distorted NiPr5AlNi6 cuboctahedra that share corners with two equivalent Al(1)Pr6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Pr5AlNi6 cuboctahedra, edges with eight equivalent Ni(1)Pr5AlNi6 cuboctahedra, faces with three equivalent Al(1)Pr6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Pr5AlNi6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Pr(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Pr(2) and six equivalent Ni(1) atoms. Al(1) is bonded to six equivalent Pr(1) and six equivalent Ni(1) atoms to form AlPr6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Pr5AlNi6 cuboctahedra, edges with six equivalent Al(1)Pr6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Pr5AlNi6 cuboctahedra.

Pr3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 12-coordinate geometry to nine equivalent Ni(1) and three equivalent Al(1) atoms. There are six shorter (2.90 Å) and three longer (3.19 Å) Pr(1)-Ni(1) bond lengths. All Pr(1)-Al(1) bond lengths are 3.07 Å. In the second Pr site, Pr(2) is bonded in a 6-coordinate geometry to three equivalent Ni(2), three equivalent Ni(3), and twelve equivalent Ni(1) atoms. All Pr(2)-Ni(2) bond lengths are 2.98 Å. All Pr(2)-Ni(3) bond lengths are 2.98 Å. All Pr(2)-Ni(1) bond lengths are 3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Pr(2), three equivalent Pr(1), one Ni(2), one Ni(3), four equivalent Ni(1), and one Al(1) atom to form distorted NiPr5AlNi6 cuboctahedra that share corners with two equivalent Al(1)Pr6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Pr5AlNi6 cuboctahedra, edges with eight equivalent Ni(1)Pr5AlNi6 cuboctahedra, faces with three equivalent Al(1)Pr6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Pr5AlNi6 cuboctahedra. The Ni(1)-Ni(2) bond length is 2.48 Å. The Ni(1)-Ni(3) bond length is 2.49 Å. There are two shorter (2.56 Å) and two longer (2.60 Å) Ni(1)-Ni(1) bond lengths. The Ni(1)-Al(1) bond length is 2.56 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Pr(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to three equivalent Pr(2) and six equivalent Ni(1) atoms. Al(1) is bonded to six equivalent Pr(1) and six equivalent Ni(1) atoms to form AlPr6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Pr5AlNi6 cuboctahedra, edges with six equivalent Al(1)Pr6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Pr5AlNi6 cuboctahedra.

[CIF] data_Pr3AlNi8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.162 _cell_length_b 5.162 _cell_length_c 16.248 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3AlNi8 _chemical_formula_sum 'Pr6 Al2 Ni16' _cell_volume 375.007 _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 Pr Pr0 1 0.333 0.667 0.954 1.0 Pr Pr1 1 0.667 0.333 0.046 1.0 Pr Pr2 1 0.667 0.333 0.454 1.0 Pr Pr3 1 0.333 0.667 0.546 1.0 Pr Pr4 1 0.333 0.667 0.750 1.0 Pr Pr5 1 0.667 0.333 0.250 1.0 Al Al6 1 0.000 0.000 0.500 1.0 Al Al7 1 0.000 0.000 0.000 1.0 Ni Ni8 1 0.168 0.832 0.373 1.0 Ni Ni9 1 0.168 0.336 0.373 1.0 Ni Ni10 1 0.664 0.832 0.373 1.0 Ni Ni11 1 0.832 0.168 0.627 1.0 Ni Ni12 1 0.832 0.664 0.627 1.0 Ni Ni13 1 0.336 0.168 0.627 1.0 Ni Ni14 1 0.832 0.168 0.873 1.0 Ni Ni15 1 0.832 0.664 0.873 1.0 Ni Ni16 1 0.336 0.168 0.873 1.0 Ni Ni17 1 0.168 0.832 0.127 1.0 Ni Ni18 1 0.168 0.336 0.127 1.0 Ni Ni19 1 0.664 0.832 0.127 1.0 Ni Ni20 1 0.333 0.667 0.250 1.0 Ni Ni21 1 0.667 0.333 0.750 1.0 Ni Ni22 1 0.000 0.000 0.250 1.0 Ni Ni23 1 0.000 0.000 0.750 1.0 [/CIF]

ErCoSn2

Cmcm

orthorhombic

ErCoSn2 crystallizes in the orthorhombic Cmcm space group. Er(1) is bonded in a 14-coordinate geometry to four equivalent Co(1), four equivalent Sn(1), and six equivalent Sn(2) atoms. Co(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), one Sn(2), and four equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to four equivalent Er(1) and four equivalent Co(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to six equivalent Er(1), one Co(1), and two equivalent Sn(2) atoms.

ErCoSn2 crystallizes in the orthorhombic Cmcm space group. Er(1) is bonded in a 14-coordinate geometry to four equivalent Co(1), four equivalent Sn(1), and six equivalent Sn(2) atoms. All Er(1)-Co(1) bond lengths are 3.26 Å. There are two shorter (3.27 Å) and two longer (3.32 Å) Er(1)-Sn(1) bond lengths. There are four shorter (3.34 Å) and two longer (3.79 Å) Er(1)-Sn(2) bond lengths. Co(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), one Sn(2), and four equivalent Sn(1) atoms. The Co(1)-Sn(2) bond length is 2.42 Å. There are two shorter (2.56 Å) and two longer (2.58 Å) Co(1)-Sn(1) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to four equivalent Er(1) and four equivalent Co(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to six equivalent Er(1), one Co(1), and two equivalent Sn(2) atoms. Both Sn(2)-Sn(2) bond lengths are 2.83 Å.

[CIF] data_ErCoSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.640 _cell_length_b 9.640 _cell_length_c 4.377 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 154.217 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCoSn2 _chemical_formula_sum 'Er2 Co2 Sn4' _cell_volume 176.924 _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 Er Er0 1 0.118 0.882 0.750 1.0 Er Er1 1 0.882 0.118 0.250 1.0 Co Co2 1 0.677 0.323 0.250 1.0 Co Co3 1 0.323 0.677 0.750 1.0 Sn Sn4 1 0.749 0.251 0.750 1.0 Sn Sn5 1 0.251 0.749 0.250 1.0 Sn Sn6 1 0.548 0.452 0.250 1.0 Sn Sn7 1 0.452 0.548 0.750 1.0 [/CIF]

Mg6WCd

Amm2

orthorhombic

Mg6WCd crystallizes in the orthorhombic Amm2 space group. There are seven 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(4), two equivalent W(1), and two equivalent Cd(1) atoms to form distorted MgMg8Cd2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Cd2 cuboctahedra; corners with ten Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with two equivalent Mg(1)Mg8Cd2W2 cuboctahedra; edges with two equivalent W(1)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with four equivalent Cd(1)Mg10W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; and faces with four equivalent Mg(1)Mg8Cd2W2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a distorted linear geometry to two equivalent Mg(4); four Mg(1,1); four Mg(3,3); and two equivalent W(1) atoms. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3,3); and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Cd(1)Mg10W2 cuboctahedra; corners with six equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with two equivalent Cd(1)Mg10W2 cuboctahedra; edges with eight Mg(1,1)Mg8Cd2W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; faces with four Mg(1,1)Mg8Cd2W2 cuboctahedra; and faces with six equivalent W(1)Mg10Cd2 cuboctahedra. In the sixth Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms to form distorted MgMg8Cd2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Cd2 cuboctahedra; corners with ten Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with two equivalent Mg(1)Mg8Cd2W2 cuboctahedra; edges with two equivalent W(1)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with four equivalent Cd(1)Mg10W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; and faces with four Mg(1,1)Mg8Cd2W2 cuboctahedra. In the seventh Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms. W(1) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3); and two equivalent Cd(1) atoms to form WMg10Cd2 cuboctahedra that share corners with six equivalent W(1)Mg10Cd2 cuboctahedra; corners with eight Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with four Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with four equivalent Cd(1)Mg10W2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; faces with four Mg(1,1)Mg8Cd2W2 cuboctahedra; and faces with six equivalent Mg(4)Mg10Cd2 cuboctahedra. Cd(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3,3); and two equivalent W(1) atoms to form CdMg10W2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Cd2 cuboctahedra; corners with six equivalent Cd(1)Mg10W2 cuboctahedra; edges with two equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with four equivalent W(1)Mg10Cd2 cuboctahedra; edges with eight Mg(1,1)Mg8Cd2W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; and faces with four equivalent Mg(1)Mg8Cd2W2 cuboctahedra.

Mg6WCd crystallizes in the orthorhombic Amm2 space group. There are seven 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(4), two equivalent W(1), and two equivalent Cd(1) atoms to form distorted MgMg8Cd2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Cd2 cuboctahedra; corners with ten Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with two equivalent Mg(1)Mg8Cd2W2 cuboctahedra; edges with two equivalent W(1)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with four equivalent Cd(1)Mg10W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; and faces with four equivalent Mg(1)Mg8Cd2W2 cuboctahedra. There is one shorter (3.07 Å) and one longer (3.11 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.06 Å) and one longer (3.10 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.08 Å. Both Mg(1)-Mg(4) bond lengths are 3.06 Å. There is one shorter (3.04 Å) and one longer (3.12 Å) Mg(1)-W(1) bond length. Both Mg(1)-Cd(1) bond lengths are 3.07 Å. In the second Mg site, Mg(2) is bonded in a distorted linear geometry to two equivalent Mg(4); four Mg(1,1); four Mg(3,3); and two equivalent W(1) atoms. Both Mg(2)-Mg(4) bond lengths are 3.05 Å. The Mg(2)-Mg(1) bond length is 3.10 Å. All Mg(2)-Mg(3,3) bond lengths are 3.07 Å. Both Mg(2)-W(1) bond lengths are 3.09 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms. There is one shorter (2.91 Å) and one longer (3.26 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.07 Å) and one longer (3.09 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-W(1) bond lengths are 2.97 Å. There is one shorter (2.92 Å) and one longer (3.24 Å) Mg(3)-Cd(1) bond length. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms. Both Mg(3)-Mg(1) bond lengths are 3.08 Å. There is one shorter (3.07 Å) and one longer (3.09 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-W(1) bond lengths are 2.97 Å. There is one shorter (2.92 Å) and one longer (3.24 Å) Mg(3)-Cd(1) bond length. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3,3); and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent Cd(1)Mg10W2 cuboctahedra; corners with six equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with two equivalent Cd(1)Mg10W2 cuboctahedra; edges with eight Mg(1,1)Mg8Cd2W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; faces with four Mg(1,1)Mg8Cd2W2 cuboctahedra; and faces with six equivalent W(1)Mg10Cd2 cuboctahedra. Both Mg(4)-Mg(1) bond lengths are 3.06 Å. The Mg(4)-Mg(3) bond length is 3.09 Å. Both Mg(4)-Cd(1) bond lengths are 3.09 Å. In the sixth Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms to form distorted MgMg8Cd2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Cd2 cuboctahedra; corners with ten Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with two equivalent Mg(1)Mg8Cd2W2 cuboctahedra; edges with two equivalent W(1)Mg10Cd2 cuboctahedra; edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with four equivalent Cd(1)Mg10W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; and faces with four Mg(1,1)Mg8Cd2W2 cuboctahedra. There is one shorter (3.07 Å) and one longer (3.11 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(3) bond lengths are 3.08 Å. There is one shorter (3.04 Å) and one longer (3.12 Å) Mg(1)-W(1) bond length. Both Mg(1)-Cd(1) bond lengths are 3.07 Å. In the seventh Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Cd(1) atoms. Both Mg(3)-Mg(1) bond lengths are 3.08 Å. Both Mg(3)-Mg(2) bond lengths are 3.07 Å. There is one shorter (2.91 Å) and one longer (3.26 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-W(1) bond lengths are 2.97 Å. There is one shorter (2.92 Å) and one longer (3.24 Å) Mg(3)-Cd(1) bond length. W(1) is bonded to two equivalent Mg(2); four Mg(1,1); four Mg(3,3); and two equivalent Cd(1) atoms to form WMg10Cd2 cuboctahedra that share corners with six equivalent W(1)Mg10Cd2 cuboctahedra; corners with eight Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with four Mg(1,1)Mg8Cd2W2 cuboctahedra; edges with four equivalent Cd(1)Mg10W2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; faces with four Mg(1,1)Mg8Cd2W2 cuboctahedra; and faces with six equivalent Mg(4)Mg10Cd2 cuboctahedra. Both W(1)-Cd(1) bond lengths are 3.03 Å. Cd(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3,3); and two equivalent W(1) atoms to form CdMg10W2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Cd2 cuboctahedra; corners with six equivalent Cd(1)Mg10W2 cuboctahedra; edges with two equivalent Mg(4)Mg10Cd2 cuboctahedra; edges with four equivalent W(1)Mg10Cd2 cuboctahedra; edges with eight Mg(1,1)Mg8Cd2W2 cuboctahedra; faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra; faces with two equivalent W(1)Mg10Cd2 cuboctahedra; faces with two equivalent Cd(1)Mg10W2 cuboctahedra; and faces with four equivalent Mg(1)Mg8Cd2W2 cuboctahedra.

[CIF] data_Mg6CdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.948 _cell_length_b 6.157 _cell_length_c 6.157 _cell_angle_alpha 119.827 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CdW _chemical_formula_sum 'Mg6 Cd1 W1' _cell_volume 162.723 _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 Cd Cd0 1 0.500 0.326 0.674 1.0 Mg Mg1 1 0.000 0.666 0.831 1.0 Mg Mg2 1 0.000 0.169 0.334 1.0 Mg Mg3 1 0.000 0.666 0.334 1.0 Mg Mg4 1 0.500 0.853 0.676 1.0 Mg Mg5 1 0.500 0.324 0.147 1.0 Mg Mg6 1 0.500 0.833 0.167 1.0 W W7 1 0.000 0.162 0.838 1.0 [/CIF]

Li7Ti11O24

C2/m

monoclinic

Li7Ti11O24 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. In the third Li site, Li(3) is bonded to one O(4), one O(5), and two equivalent O(7) atoms to form LiO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, and an edgeedge with one Ti(5)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(5) and four equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. In the fifth Ti site, Ti(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(4), and one Ti(5) atom to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(4) atom to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(5) atom to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), and two equivalent Ti(2) atoms. 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 Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded to one Li(3), one Ti(2), one Ti(4), and one Ti(5) atom to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra.

Li7Ti11O24 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(6) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. Both Li(2)-O(4) bond lengths are 2.13 Å. All Li(2)-O(6) bond lengths are 2.10 Å. In the third Li site, Li(3) is bonded to one O(4), one O(5), and two equivalent O(7) atoms to form LiO4 tetrahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Li(3)-O(4) bond length is 1.99 Å. The Li(3)-O(5) bond length is 2.02 Å. Both Li(3)-O(7) bond lengths are 2.03 Å. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. Both Ti(1)-O(1) bond lengths are 2.01 Å. Both Ti(1)-O(2) bond lengths are 2.02 Å. Both Ti(1)-O(3) bond lengths are 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ti(1)O6 octahedra, an edgeedge with one Ti(2)O6 octahedra, an edgeedge with one Ti(3)O6 octahedra, an edgeedge with one Ti(4)O6 octahedra, and an edgeedge with one Ti(5)O6 octahedra. The Ti(2)-O(2) bond length is 2.00 Å. The Ti(2)-O(3) bond length is 2.07 Å. The Ti(2)-O(4) bond length is 1.91 Å. The Ti(2)-O(5) bond length is 2.03 Å. The Ti(2)-O(6) bond length is 1.87 Å. The Ti(2)-O(7) bond length is 2.11 Å. In the third Ti site, Ti(3) is bonded to two equivalent O(5) and four equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. Both Ti(3)-O(5) bond lengths are 2.01 Å. All Ti(3)-O(6) bond lengths are 1.98 Å. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(5)O6 octahedra. Both Ti(4)-O(1) bond lengths are 2.01 Å. Both Ti(4)-O(2) bond lengths are 2.02 Å. Both Ti(4)-O(7) bond lengths are 1.99 Å. In the fifth Ti site, Ti(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. Both Ti(5)-O(1) bond lengths are 2.03 Å. Both Ti(5)-O(3) bond lengths are 2.00 Å. Both Ti(5)-O(7) bond lengths are 1.98 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(4), and one Ti(5) atom to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(4) atom to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(5) atom to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), and two equivalent Ti(2) atoms. 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 Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded to one Li(3), one Ti(2), one Ti(4), and one Ti(5) atom to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra.

[CIF] data_Li7Ti11O24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.349 _cell_length_b 10.349 _cell_length_c 5.965 _cell_angle_alpha 73.214 _cell_angle_beta 73.214 _cell_angle_gamma 120.002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Ti11O24 _chemical_formula_sum 'Li7 Ti11 O24' _cell_volume 451.614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.788 0.458 0.130 1.0 Li Li1 1 0.458 0.788 0.130 1.0 Li Li2 1 0.500 0.500 0.000 1.0 Li Li3 1 0.542 0.212 0.870 1.0 Li Li4 1 0.212 0.542 0.870 1.0 Li Li5 1 0.124 0.124 0.128 1.0 Li Li6 1 0.876 0.876 0.872 1.0 Ti Ti7 1 0.500 0.000 0.500 1.0 Ti Ti8 1 0.657 0.821 0.521 1.0 Ti Ti9 1 0.500 0.500 0.500 1.0 Ti Ti10 1 0.179 0.343 0.479 1.0 Ti Ti11 1 0.343 0.179 0.479 1.0 Ti Ti12 1 0.000 0.500 0.500 1.0 Ti Ti13 1 0.166 0.834 0.500 1.0 Ti Ti14 1 0.834 0.166 0.500 1.0 Ti Ti15 1 0.166 0.834 0.000 1.0 Ti Ti16 1 0.834 0.166 0.000 1.0 Ti Ti17 1 0.821 0.657 0.521 1.0 O O18 1 0.771 0.255 0.736 1.0 O O19 1 0.745 0.229 0.264 1.0 O O20 1 0.595 0.928 0.715 1.0 O O21 1 0.597 0.931 0.263 1.0 O O22 1 0.751 0.751 0.715 1.0 O O23 1 0.737 0.737 0.287 1.0 O O24 1 0.441 0.595 0.718 1.0 O O25 1 0.255 0.771 0.736 1.0 O O26 1 0.595 0.441 0.718 1.0 O O27 1 0.405 0.559 0.282 1.0 O O28 1 0.559 0.405 0.282 1.0 O O29 1 0.229 0.745 0.264 1.0 O O30 1 0.263 0.263 0.713 1.0 O O31 1 0.249 0.249 0.285 1.0 O O32 1 0.069 0.403 0.737 1.0 O O33 1 0.072 0.405 0.285 1.0 O O34 1 0.403 0.069 0.737 1.0 O O35 1 0.405 0.072 0.285 1.0 O O36 1 0.920 0.106 0.738 1.0 O O37 1 0.106 0.920 0.738 1.0 O O38 1 0.894 0.080 0.262 1.0 O O39 1 0.080 0.894 0.262 1.0 O O40 1 0.928 0.595 0.715 1.0 O O41 1 0.931 0.597 0.263 1.0 [/CIF]

Bi3O5

C2/c

monoclinic

Bi3O5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Bi(2) and three equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Bi(2) atoms.

Bi3O5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are a spread of Bi(1)-O(1) bond distances ranging from 2.29-2.76 Å. There are a spread of Bi(1)-O(2) bond distances ranging from 2.25-2.79 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. Both Bi(2)-O(1) bond lengths are 2.35 Å. Both Bi(2)-O(2) bond lengths are 2.27 Å. Both Bi(2)-O(3) bond lengths are 2.17 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Bi(2) and three equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Bi(2) atoms.

[CIF] data_Bi3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.730 _cell_length_b 6.730 _cell_length_c 8.309 _cell_angle_alpha 71.220 _cell_angle_beta 71.220 _cell_angle_gamma 50.369 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3O5 _chemical_formula_sum 'Bi6 O10' _cell_volume 270.853 _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 Bi Bi0 1 0.681 0.689 0.158 1.0 Bi Bi1 1 0.689 0.681 0.658 1.0 Bi Bi2 1 0.000 0.000 0.000 1.0 Bi Bi3 1 0.000 0.000 0.500 1.0 Bi Bi4 1 0.319 0.311 0.842 1.0 Bi Bi5 1 0.311 0.319 0.342 1.0 O O6 1 0.911 0.414 0.889 1.0 O O7 1 0.921 0.394 0.451 1.0 O O8 1 0.394 0.921 0.951 1.0 O O9 1 0.414 0.911 0.389 1.0 O O10 1 0.606 0.079 0.049 1.0 O O11 1 0.891 0.109 0.250 1.0 O O12 1 0.586 0.089 0.611 1.0 O O13 1 0.109 0.891 0.750 1.0 O O14 1 0.079 0.606 0.549 1.0 O O15 1 0.089 0.586 0.111 1.0 [/CIF]

MgCo4(PO3)12

P1

triclinic

MgCo4(PO3)12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(15), one O(18), and one O(21) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(33), one O(34), one O(4), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one P(11)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 Co site, Co(2) is bonded to one O(19), one O(24), one O(25), one O(29), one O(30), and one O(36) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(12)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(15), one O(16), one O(20), one O(21), one O(26), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(11)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(18), one O(27), one O(6), and one O(7) atom. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(25), one O(26), one O(31), and one O(35) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(12)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second P site, P(2) is bonded to one O(23), one O(29), one O(32), and one O(33) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(10)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-43°. In the third P site, P(3) is bonded to one O(2), one O(30), one O(31), and one O(34) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-37°. In the fourth P site, P(4) is bonded to one O(27), one O(28), one O(32), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one P(11)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the fifth P site, P(5) is bonded to one O(10), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the sixth P site, P(6) is bonded to one O(13), one O(17), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one P(10)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the seventh P site, P(7) is bonded to one O(11), one O(14), one O(15), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(12)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. In the eighth P site, P(8) is bonded to one O(12), one O(13), one O(16), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(11)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. In the ninth P site, P(9) is bonded to one O(10), one O(14), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the tenth P site, P(10) is bonded to one O(17), one O(18), one O(23), and one O(36) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. In the eleventh P site, P(11) is bonded to one O(1), one O(21), one O(22), and one O(28) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-46°. In the twelfth P site, P(12) is bonded to one O(24), one O(35), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(11) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(3) and one P(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(12) and one P(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(4) and one P(12) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(6) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one P(5) and one P(9) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(7) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(8) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one P(6) and one P(8) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one P(7) and one P(9) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(3), and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one P(10) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(10) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(9) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Co(3) and one P(9) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mg(1), one Co(3), and one P(11) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(11) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one P(10) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(12) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(1) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Co(3) and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(11) and one P(4) atom. In the twenty-ninth O site, O(29) is bonded in a linear geometry to one Co(2) and one P(2) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the thirty-third O site, O(33) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(2) atom. In the thirty-fourth O site, O(34) is bonded in a distorted linear geometry to one Co(1) and one P(3) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one P(1) and one P(12) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Co(2) and one P(10) atom.

MgCo4(PO3)12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(15), one O(18), and one O(21) atom. The Mg(1)-O(11) bond length is 2.03 Å. The Mg(1)-O(12) bond length is 2.01 Å. The Mg(1)-O(15) bond length is 2.19 Å. The Mg(1)-O(18) bond length is 2.07 Å. The Mg(1)-O(21) bond length is 1.93 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(33), one O(34), one O(4), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one P(11)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 Co(1)-O(1) bond length is 1.95 Å. The Co(1)-O(3) bond length is 1.98 Å. The Co(1)-O(33) bond length is 2.01 Å. The Co(1)-O(34) bond length is 2.33 Å. The Co(1)-O(4) bond length is 2.05 Å. The Co(1)-O(8) bond length is 1.93 Å. In the second Co site, Co(2) is bonded to one O(19), one O(24), one O(25), one O(29), one O(30), and one O(36) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(12)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The Co(2)-O(19) bond length is 2.02 Å. The Co(2)-O(24) bond length is 2.01 Å. The Co(2)-O(25) bond length is 1.97 Å. The Co(2)-O(29) bond length is 2.17 Å. The Co(2)-O(30) bond length is 1.97 Å. The Co(2)-O(36) bond length is 2.08 Å. In the third Co site, Co(3) is bonded to one O(15), one O(16), one O(20), one O(21), one O(26), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(11)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The Co(3)-O(15) bond length is 2.18 Å. The Co(3)-O(16) bond length is 2.10 Å. The Co(3)-O(20) bond length is 2.05 Å. The Co(3)-O(21) bond length is 2.33 Å. The Co(3)-O(26) bond length is 2.04 Å. The Co(3)-O(9) bond length is 2.08 Å. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(18), one O(27), one O(6), and one O(7) atom. The Co(4)-O(11) bond length is 2.40 Å. The Co(4)-O(12) bond length is 2.32 Å. The Co(4)-O(18) bond length is 2.27 Å. The Co(4)-O(27) bond length is 2.01 Å. The Co(4)-O(6) bond length is 1.99 Å. The Co(4)-O(7) bond length is 1.97 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(25), one O(26), one O(31), and one O(35) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(12)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. The P(1)-O(25) bond length is 1.52 Å. The P(1)-O(26) bond length is 1.50 Å. The P(1)-O(31) bond length is 1.61 Å. The P(1)-O(35) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(23), one O(29), one O(32), and one O(33) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(10)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-43°. The P(2)-O(23) bond length is 1.63 Å. The P(2)-O(29) bond length is 1.49 Å. The P(2)-O(32) bond length is 1.62 Å. The P(2)-O(33) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(2), one O(30), one O(31), and one O(34) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-37°. The P(3)-O(2) bond length is 1.61 Å. The P(3)-O(30) bond length is 1.52 Å. The P(3)-O(31) bond length is 1.63 Å. The P(3)-O(34) bond length is 1.49 Å. In the fourth P site, P(4) is bonded to one O(27), one O(28), one O(32), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one P(11)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The P(4)-O(27) bond length is 1.49 Å. The P(4)-O(28) bond length is 1.63 Å. The P(4)-O(32) bond length is 1.61 Å. The P(4)-O(4) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to one O(10), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-48°. The P(5)-O(10) bond length is 1.63 Å. The P(5)-O(2) bond length is 1.59 Å. The P(5)-O(3) bond length is 1.52 Å. The P(5)-O(9) bond length is 1.49 Å. In the sixth P site, P(6) is bonded to one O(13), one O(17), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one P(10)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(6)-O(13) bond length is 1.60 Å. The P(6)-O(17) bond length is 1.61 Å. The P(6)-O(7) bond length is 1.49 Å. The P(6)-O(8) bond length is 1.52 Å. In the seventh P site, P(7) is bonded to one O(11), one O(14), one O(15), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(12)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. The P(7)-O(11) bond length is 1.52 Å. The P(7)-O(14) bond length is 1.59 Å. The P(7)-O(15) bond length is 1.52 Å. The P(7)-O(5) bond length is 1.58 Å. In the eighth P site, P(8) is bonded to one O(12), one O(13), one O(16), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(11)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. The P(8)-O(12) bond length is 1.52 Å. The P(8)-O(13) bond length is 1.60 Å. The P(8)-O(16) bond length is 1.48 Å. The P(8)-O(22) bond length is 1.64 Å. In the ninth P site, P(9) is bonded to one O(10), one O(14), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. The P(9)-O(10) bond length is 1.61 Å. The P(9)-O(14) bond length is 1.63 Å. The P(9)-O(19) bond length is 1.51 Å. The P(9)-O(20) bond length is 1.49 Å. In the tenth P site, P(10) is bonded to one O(17), one O(18), one O(23), and one O(36) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. The P(10)-O(17) bond length is 1.63 Å. The P(10)-O(18) bond length is 1.52 Å. The P(10)-O(23) bond length is 1.60 Å. The P(10)-O(36) bond length is 1.49 Å. In the eleventh P site, P(11) is bonded to one O(1), one O(21), one O(22), and one O(28) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-46°. The P(11)-O(1) bond length is 1.50 Å. The P(11)-O(21) bond length is 1.51 Å. The P(11)-O(22) bond length is 1.60 Å. The P(11)-O(28) bond length is 1.60 Å. In the twelfth P site, P(12) is bonded to one O(24), one O(35), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The P(12)-O(24) bond length is 1.50 Å. The P(12)-O(35) bond length is 1.61 Å. The P(12)-O(5) bond length is 1.61 Å. The P(12)-O(6) bond length is 1.50 Å. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(11) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(3) and one P(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(12) and one P(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(4) and one P(12) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(6) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one P(5) and one P(9) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(7) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(8) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one P(6) and one P(8) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one P(7) and one P(9) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(3), and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Co(3) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one P(10) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(10) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(9) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Co(3) and one P(9) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mg(1), one Co(3), and one P(11) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(11) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one P(10) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(12) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(1) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Co(3) and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(4) and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(11) and one P(4) atom. In the twenty-ninth O site, O(29) is bonded in a linear geometry to one Co(2) and one P(2) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the thirty-third O site, O(33) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(2) atom. In the thirty-fourth O site, O(34) is bonded in a distorted linear geometry to one Co(1) and one P(3) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one P(1) and one P(12) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Co(2) and one P(10) atom.

[CIF] data_MgCo4(PO3)12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.588 _cell_length_b 8.624 _cell_length_c 8.871 _cell_angle_alpha 90.557 _cell_angle_beta 89.644 _cell_angle_gamma 90.768 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo4(PO3)12 _chemical_formula_sum 'Mg1 Co4 P12 O36' _cell_volume 656.901 _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 0.289 0.975 0.349 1.0 Co Co1 1 0.881 0.362 0.362 1.0 Co Co2 1 0.631 0.645 0.855 1.0 Co Co3 1 0.373 0.145 0.668 1.0 Co Co4 1 0.114 0.833 0.120 1.0 P P5 1 0.681 0.011 0.805 1.0 P P6 1 0.714 0.691 0.452 1.0 P P7 1 0.792 0.311 0.945 1.0 P P8 1 0.825 0.990 0.307 1.0 P P9 1 0.039 0.321 0.693 1.0 P P10 1 0.183 0.479 0.179 1.0 P P11 1 0.181 0.785 0.550 1.0 P P12 1 0.314 0.187 0.060 1.0 P P13 1 0.321 0.510 0.695 1.0 P P14 1 0.467 0.674 0.204 1.0 P P15 1 0.555 0.193 0.303 1.0 P P16 1 0.961 0.824 0.812 1.0 O O17 1 0.657 0.324 0.360 1.0 O O18 1 0.947 0.284 0.845 1.0 O O19 1 0.927 0.386 0.579 1.0 O O20 1 0.906 0.127 0.382 1.0 O O21 1 0.031 0.765 0.652 1.0 O O22 1 0.094 0.884 0.903 1.0 O O23 1 0.107 0.606 0.097 1.0 O O24 1 0.095 0.401 0.308 1.0 O O25 1 0.136 0.186 0.648 1.0 O O26 1 0.151 0.461 0.758 1.0 O O27 1 0.127 0.805 0.389 1.0 O O28 1 0.219 0.078 0.160 1.0 O O29 1 0.228 0.350 0.056 1.0 O O30 1 0.268 0.624 0.560 1.0 O O31 1 0.293 0.917 0.589 1.0 O O32 1 0.353 0.141 0.903 1.0 O O33 1 0.350 0.530 0.245 1.0 O O34 1 0.367 0.818 0.187 1.0 O O35 1 0.403 0.604 0.816 1.0 O O36 1 0.403 0.376 0.626 1.0 O O37 1 0.430 0.139 0.411 1.0 O O38 1 0.475 0.236 0.148 1.0 O O39 1 0.549 0.696 0.364 1.0 O O40 1 0.860 0.697 0.876 1.0 O O41 1 0.603 0.870 0.877 1.0 O O42 1 0.600 0.081 0.674 1.0 O O43 1 0.902 0.913 0.175 1.0 O O44 1 0.655 0.046 0.251 1.0 O O45 1 0.675 0.668 0.614 1.0 O O46 1 0.686 0.425 0.865 1.0 O O47 1 0.713 0.139 0.934 1.0 O O48 1 0.776 0.869 0.436 1.0 O O49 1 0.824 0.588 0.366 1.0 O O50 1 0.839 0.338 0.104 1.0 O O51 1 0.855 0.964 0.754 1.0 O O52 1 0.580 0.631 0.083 1.0 [/CIF]

La2NiGaO6

P-1

triclinic

La2NiGaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. Ga(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GaO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent La(1), one Ni(1), and one Ga(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent La(1), one Ni(1), and one Ga(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent La(1), one Ni(1), and one Ga(1) atom.

La2NiGaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are a spread of La(1)-O(1) bond distances ranging from 2.44-3.24 Å. There are a spread of La(1)-O(2) bond distances ranging from 2.39-3.15 Å. There are a spread of La(1)-O(3) bond distances ranging from 2.44-3.12 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. Both Ni(1)-O(1) bond lengths are 1.94 Å. Both Ni(1)-O(2) bond lengths are 2.14 Å. Both Ni(1)-O(3) bond lengths are 1.93 Å. Ga(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form GaO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. Both Ga(1)-O(1) bond lengths are 2.02 Å. Both Ga(1)-O(2) bond lengths are 1.94 Å. Both Ga(1)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent La(1), one Ni(1), and one Ga(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent La(1), one Ni(1), and one Ga(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent La(1), one Ni(1), and one Ga(1) atom.

[CIF] data_La2GaNiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.439 _cell_length_b 5.460 _cell_length_c 5.544 _cell_angle_alpha 118.887 _cell_angle_beta 90.087 _cell_angle_gamma 118.713 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2GaNiO6 _chemical_formula_sum 'La2 Ga1 Ni1 O6' _cell_volume 120.435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.500 1.000 0.500 1.0 La La1 1 0.255 0.509 0.760 1.0 La La2 1 0.745 0.491 0.240 1.0 Ni Ni3 1 1.000 1.000 1.000 1.0 O O4 1 0.693 0.923 0.184 1.0 O O5 1 0.268 0.522 0.335 1.0 O O6 1 0.819 0.090 0.782 1.0 O O7 1 0.732 0.478 0.665 1.0 O O8 1 0.181 0.910 0.218 1.0 O O9 1 0.307 0.077 0.817 1.0 [/CIF]

Li2Mn3(BO3)3

P1

triclinic

Li2Mn3(BO3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(17), one O(18), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and an edgeedge with one Mn(4)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), and one O(16) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Li(4)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), one O(4), and one O(5) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(6)O5 trigonal bipyramids, an edgeedge with one Mn(5)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(17), one O(2), one O(3), and one O(6) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(6)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(4), one O(6), and one O(7) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(1), one O(15), one O(18), one O(8), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(11), one O(18), and one O(4) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(12), one O(13), one O(15), one O(5), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(3)O5 trigonal bipyramid, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Li(4)O4 trigonal pyramid. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(17), one O(2), and one O(5) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(5)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(13) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(15) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(6), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Mn(2), one Mn(4), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), one Mn(6), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(3), one Mn(5), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(2), one Mn(4), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(4), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(5), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(3), one Mn(5), one Mn(6), and one B(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(5), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(6), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(6), and one B(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(4), and one B(6) atom.

Li2Mn3(BO3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(5)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(1)-O(3) bond length is 1.92 Å. The Li(1)-O(6) bond length is 2.05 Å. The Li(1)-O(7) bond length is 1.91 Å. The Li(1)-O(9) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(11), one O(17), one O(18), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and an edgeedge with one Mn(4)O5 trigonal bipyramid. The Li(2)-O(11) bond length is 1.98 Å. The Li(2)-O(17) bond length is 2.01 Å. The Li(2)-O(18) bond length is 2.04 Å. The Li(2)-O(8) bond length is 1.95 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), and one O(16) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Li(4)O4 trigonal pyramid. The Li(3)-O(10) bond length is 2.02 Å. The Li(3)-O(12) bond length is 1.95 Å. The Li(3)-O(13) bond length is 2.00 Å. The Li(3)-O(16) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), one O(4), and one O(5) atom to form LiO4 trigonal pyramids that share a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(6)O5 trigonal bipyramids, an edgeedge with one Mn(5)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Li(4)-O(12) bond length is 2.04 Å. The Li(4)-O(16) bond length is 1.95 Å. The Li(4)-O(4) bond length is 2.00 Å. The Li(4)-O(5) bond length is 1.99 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(17), one O(2), one O(3), and one O(6) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(6)O5 trigonal bipyramid. The Mn(1)-O(14) bond length is 2.13 Å. The Mn(1)-O(17) bond length is 2.15 Å. The Mn(1)-O(2) bond length is 2.10 Å. The Mn(1)-O(3) bond length is 2.05 Å. The Mn(1)-O(6) bond length is 2.30 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(4), one O(6), and one O(7) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Mn(1)O5 trigonal bipyramid, and an edgeedge with one Mn(4)O5 trigonal bipyramid. The Mn(2)-O(10) bond length is 2.04 Å. The Mn(2)-O(14) bond length is 2.03 Å. The Mn(2)-O(4) bond length is 2.09 Å. The Mn(2)-O(6) bond length is 2.11 Å. The Mn(2)-O(7) bond length is 2.02 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(15), one O(18), one O(8), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(5)O5 trigonal bipyramid. The Mn(3)-O(1) bond length is 1.96 Å. The Mn(3)-O(15) bond length is 1.98 Å. The Mn(3)-O(18) bond length is 2.12 Å. The Mn(3)-O(8) bond length is 1.99 Å. The Mn(3)-O(9) bond length is 2.06 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(11), one O(18), and one O(4) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 trigonal pyramid, a cornercorner with one Li(4)O4 trigonal pyramid, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(4)-O(1) bond length is 2.06 Å. The Mn(4)-O(10) bond length is 2.23 Å. The Mn(4)-O(11) bond length is 2.08 Å. The Mn(4)-O(18) bond length is 2.27 Å. The Mn(4)-O(4) bond length is 2.19 Å. In the fifth Mn site, Mn(5) is bonded to one O(12), one O(13), one O(15), one O(5), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(3)O5 trigonal bipyramid, an edgeedge with one Mn(6)O5 trigonal bipyramid, and an edgeedge with one Li(4)O4 trigonal pyramid. The Mn(5)-O(12) bond length is 2.10 Å. The Mn(5)-O(13) bond length is 2.09 Å. The Mn(5)-O(15) bond length is 2.13 Å. The Mn(5)-O(5) bond length is 2.25 Å. The Mn(5)-O(9) bond length is 2.22 Å. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(17), one O(2), and one O(5) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(5)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Mn(6)-O(13) bond length is 2.31 Å. The Mn(6)-O(16) bond length is 2.13 Å. The Mn(6)-O(17) bond length is 2.15 Å. The Mn(6)-O(2) bond length is 2.10 Å. The Mn(6)-O(5) bond length is 2.14 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.42 Å. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.35 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. The B(2)-O(4) bond length is 1.42 Å. The B(2)-O(5) bond length is 1.39 Å. The B(2)-O(7) bond length is 1.37 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. The B(3)-O(6) bond length is 1.39 Å. The B(3)-O(8) bond length is 1.37 Å. The B(3)-O(9) bond length is 1.41 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(13) atom. The B(4)-O(10) bond length is 1.44 Å. The B(4)-O(11) bond length is 1.35 Å. The B(4)-O(13) bond length is 1.40 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(15) atom. The B(5)-O(12) bond length is 1.37 Å. The B(5)-O(14) bond length is 1.40 Å. The B(5)-O(15) bond length is 1.41 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(18) atom. The B(6)-O(16) bond length is 1.38 Å. The B(6)-O(17) bond length is 1.40 Å. The B(6)-O(18) bond length is 1.40 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(6), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Mn(2), one Mn(4), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), one Mn(6), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(3), one Mn(5), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(2), one Mn(4), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(4), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(5), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(3), one Mn(5), one Mn(6), and one B(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(5), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(6), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(6), and one B(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(4), and one B(6) atom.

[CIF] data_Li2Mn3(BO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.229 _cell_length_b 7.934 _cell_length_c 9.669 _cell_angle_alpha 105.137 _cell_angle_beta 103.422 _cell_angle_gamma 87.713 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mn3(BO3)3 _chemical_formula_sum 'Li4 Mn6 B6 O18' _cell_volume 376.498 _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 0.907 0.689 0.650 1.0 Li Li1 1 0.567 0.356 0.985 1.0 Li Li2 1 0.090 0.333 0.358 1.0 Li Li3 1 0.244 0.007 0.309 1.0 Mn Mn4 1 0.330 0.920 0.840 1.0 Mn Mn5 1 0.350 0.755 0.495 1.0 Mn Mn6 1 0.021 0.426 0.830 1.0 Mn Mn7 1 0.982 0.586 0.167 1.0 Mn Mn8 1 0.658 0.244 0.514 1.0 Mn Mn9 1 0.681 0.081 0.164 1.0 B B10 1 0.869 0.794 0.931 1.0 B B11 1 0.792 0.860 0.392 1.0 B B12 1 0.461 0.534 0.727 1.0 B B13 1 0.548 0.470 0.286 1.0 B B14 1 0.200 0.135 0.604 1.0 B B15 1 0.129 0.202 0.058 1.0 O O16 1 0.996 0.647 0.974 1.0 O O17 1 0.655 0.855 0.990 1.0 O O18 1 0.949 0.863 0.835 1.0 O O19 1 0.032 0.825 0.347 1.0 O O20 1 0.633 0.987 0.344 1.0 O O21 1 0.302 0.655 0.669 1.0 O O22 1 0.729 0.772 0.484 1.0 O O23 1 0.393 0.450 0.822 1.0 O O24 1 0.703 0.495 0.686 1.0 O O25 1 0.313 0.524 0.338 1.0 O O26 1 0.602 0.531 0.177 1.0 O O27 1 0.257 0.200 0.497 1.0 O O28 1 0.701 0.343 0.340 1.0 O O29 1 0.324 0.987 0.640 1.0 O O30 1 0.997 0.206 0.674 1.0 O O31 1 0.079 0.140 0.170 1.0 O O32 1 0.362 0.160 0.010 1.0 O O33 1 0.961 0.321 0.001 1.0 [/CIF]

Na10YbSn12

I-43m

cubic

Na10YbSn12 crystallizes in the cubic I-43m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Sn(1) atoms to form corner-sharing NaSn4 tetrahedra. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one Yb(1) and nine equivalent Sn(1) atoms. Yb(1) is bonded in a 16-coordinate geometry to four equivalent Na(2) and twelve equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Na(1), three equivalent Na(2), one Yb(1), and three equivalent Sn(1) atoms.

Na10YbSn12 crystallizes in the cubic I-43m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Sn(1) atoms to form corner-sharing NaSn4 tetrahedra. All Na(1)-Sn(1) bond lengths are 3.22 Å. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to one Yb(1) and nine equivalent Sn(1) atoms. The Na(2)-Yb(1) bond length is 3.73 Å. There are three shorter (3.44 Å) and six longer (3.50 Å) Na(2)-Sn(1) bond lengths. Yb(1) is bonded in a 16-coordinate geometry to four equivalent Na(2) and twelve equivalent Sn(1) atoms. All Yb(1)-Sn(1) bond lengths are 3.43 Å. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Na(1), three equivalent Na(2), one Yb(1), and three equivalent Sn(1) atoms. There is one shorter (2.88 Å) and two longer (2.97 Å) Sn(1)-Sn(1) bond lengths.

[CIF] data_Na10YbSn12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.688 _cell_length_b 9.688 _cell_length_c 9.688 _cell_angle_alpha 109.472 _cell_angle_beta 109.472 _cell_angle_gamma 109.472 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na10YbSn12 _chemical_formula_sum 'Na10 Yb1 Sn12' _cell_volume 699.896 _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 Na Na0 1 0.500 0.250 0.750 1.0 Na Na1 1 0.750 0.250 0.500 1.0 Na Na2 1 0.250 0.750 0.500 1.0 Na Na3 1 0.500 0.750 0.250 1.0 Na Na4 1 0.615 1.000 1.000 1.0 Na Na5 1 0.385 0.385 0.385 1.0 Na Na6 1 1.000 0.615 1.000 1.0 Na Na7 1 1.000 1.000 0.615 1.0 Na Na8 1 0.750 0.500 0.250 1.0 Na Na9 1 0.250 0.500 0.750 1.0 Yb Yb10 1 0.000 0.000 0.000 1.0 Sn Sn11 1 0.000 0.188 0.369 1.0 Sn Sn12 1 0.812 0.182 0.812 1.0 Sn Sn13 1 0.631 0.631 0.818 1.0 Sn Sn14 1 0.369 0.188 0.000 1.0 Sn Sn15 1 0.188 0.369 0.000 1.0 Sn Sn16 1 0.369 0.000 0.188 1.0 Sn Sn17 1 0.631 0.818 0.631 1.0 Sn Sn18 1 0.818 0.631 0.631 1.0 Sn Sn19 1 0.000 0.369 0.188 1.0 Sn Sn20 1 0.812 0.812 0.182 1.0 Sn Sn21 1 0.182 0.812 0.812 1.0 Sn Sn22 1 0.188 0.000 0.369 1.0 [/CIF]

CoP2O7

P2_1/c

monoclinic

CoP2O7 crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form CoO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three 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(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Co(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(2) atom.

CoP2O7 crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form CoO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Co(1)-O(1) bond length is 1.84 Å. The Co(1)-O(3) bond length is 2.02 Å. The Co(1)-O(4) bond length is 1.96 Å. The Co(1)-O(5) bond length is 1.94 Å. The Co(1)-O(6) bond length is 1.97 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(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.59 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Co(1)O5 trigonal bipyramids. The P(2)-O(2) bond length is 1.61 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.53 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(2) atom.

[CIF] data_CoP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.705 _cell_length_b 6.963 _cell_length_c 9.365 _cell_angle_alpha 71.978 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoP2O7 _chemical_formula_sum 'Co4 P8 O28' _cell_volume 539.791 _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 Co Co0 1 0.074 0.677 0.205 1.0 Co Co1 1 0.426 0.677 0.705 1.0 Co Co2 1 0.574 0.323 0.295 1.0 Co Co3 1 0.926 0.323 0.795 1.0 P P4 1 0.711 0.522 0.531 1.0 P P5 1 0.250 0.090 0.244 1.0 P P6 1 0.750 0.910 0.256 1.0 P P7 1 0.250 0.090 0.744 1.0 P P8 1 0.789 0.522 0.031 1.0 P P9 1 0.750 0.910 0.756 1.0 P P10 1 0.211 0.478 0.969 1.0 P P11 1 0.289 0.478 0.469 1.0 O O12 1 0.130 0.496 0.386 1.0 O O13 1 0.210 0.257 0.087 1.0 O O14 1 0.270 0.886 0.716 1.0 O O15 1 0.088 0.129 0.790 1.0 O O16 1 0.870 0.504 0.614 1.0 O O17 1 0.790 0.743 0.913 1.0 O O18 1 0.206 0.637 0.050 1.0 O O19 1 0.919 0.515 0.140 1.0 O O20 1 0.588 0.871 0.710 1.0 O O21 1 0.706 0.363 0.450 1.0 O O22 1 0.370 0.496 0.886 1.0 O O23 1 0.873 0.903 0.640 1.0 O O24 1 0.630 0.504 0.114 1.0 O O25 1 0.730 0.114 0.284 1.0 O O26 1 0.419 0.485 0.360 1.0 O O27 1 0.794 0.363 0.950 1.0 O O28 1 0.912 0.871 0.210 1.0 O O29 1 0.230 0.886 0.216 1.0 O O30 1 0.127 0.097 0.360 1.0 O O31 1 0.581 0.515 0.640 1.0 O O32 1 0.290 0.257 0.587 1.0 O O33 1 0.294 0.637 0.550 1.0 O O34 1 0.081 0.485 0.860 1.0 O O35 1 0.412 0.129 0.290 1.0 O O36 1 0.710 0.743 0.413 1.0 O O37 1 0.627 0.903 0.140 1.0 O O38 1 0.770 0.114 0.784 1.0 O O39 1 0.373 0.097 0.860 1.0 [/CIF]

Sr4CaMn2(GaO5)2

C2/m

monoclinic

Sr4CaMn2(GaO5)2 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form CaO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Ga(1)O4 tetrahedra, and edges with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-41°. Ga(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form GaO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Ca(1)O6 octahedra, and an edgeedge with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Mn(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Ga(1) atoms.

Sr4CaMn2(GaO5)2 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Sr(1)-O(4) bond length is 2.68 Å. There is one shorter (2.54 Å) and one longer (2.68 Å) Sr(1)-O(1) bond length. There is one shorter (2.63 Å) and one longer (2.64 Å) Sr(1)-O(2) bond length. There is one shorter (2.84 Å) and one longer (2.89 Å) Sr(1)-O(3) bond length. Ca(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form CaO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Ga(1)O4 tetrahedra, and edges with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Both Ca(1)-O(4) bond lengths are 2.70 Å. All Ca(1)-O(3) bond lengths are 2.30 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-41°. Both Mn(1)-O(1) bond lengths are 2.09 Å. Both Mn(1)-O(2) bond lengths are 2.05 Å. Both Mn(1)-O(3) bond lengths are 2.71 Å. Ga(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form GaO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, an edgeedge with one Ca(1)O6 octahedra, and an edgeedge with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-46°. Both Ga(1)-O(3) bond lengths are 1.87 Å. Both Ga(1)-O(4) bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Mn(1), and one Ga(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Ga(1) atoms.

[CIF] data_Sr4CaMn2(GaO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.840 _cell_length_b 5.845 _cell_length_c 9.387 _cell_angle_alpha 71.497 _cell_angle_beta 71.514 _cell_angle_gamma 88.891 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4CaMn2(GaO5)2 _chemical_formula_sum 'Sr4 Ca1 Mn2 Ga2 O10' _cell_volume 287.006 _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 0.094 0.600 0.808 1.0 Sr Sr1 1 0.906 0.400 0.192 1.0 Sr Sr2 1 0.598 0.092 0.808 1.0 Sr Sr3 1 0.402 0.908 0.192 1.0 Ca Ca4 1 0.000 0.000 0.500 1.0 Mn Mn5 1 0.500 0.500 0.000 1.0 Mn Mn6 1 0.000 0.000 0.000 1.0 Ga Ga7 1 0.662 0.667 0.500 1.0 Ga Ga8 1 0.338 0.333 0.500 1.0 O O9 1 0.259 0.258 0.983 1.0 O O10 1 0.249 0.749 0.002 1.0 O O11 1 0.751 0.251 0.998 1.0 O O12 1 0.741 0.742 0.017 1.0 O O13 1 0.700 0.707 0.681 1.0 O O14 1 0.300 0.293 0.319 1.0 O O15 1 0.120 0.112 0.681 1.0 O O16 1 0.880 0.888 0.319 1.0 O O17 1 0.328 0.667 0.500 1.0 O O18 1 0.672 0.333 0.500 1.0 [/CIF]

Cu2Te2O5Br2

P-4

tetragonal

Cu2Te2O5Br2 crystallizes in the tetragonal P-4 space group. Cu(1) is bonded in a 5-coordinate geometry to one O(2), three equivalent O(1), and one Br(1) atom. Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Cu(1) and one Te(1) atom to form distorted edge-sharing OCu3Te tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Cu(1) atom.

Cu2Te2O5Br2 crystallizes in the tetragonal P-4 space group. Cu(1) is bonded in a 5-coordinate geometry to one O(2), three equivalent O(1), and one Br(1) atom. The Cu(1)-O(2) bond length is 1.95 Å. There are a spread of Cu(1)-O(1) bond distances ranging from 1.96-2.58 Å. The Cu(1)-Br(1) bond length is 2.40 Å. Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Te(1)-O(1) bond length is 1.95 Å. The Te(1)-O(3) bond length is 1.97 Å. There is one shorter (1.91 Å) and one longer (2.51 Å) Te(1)-O(2) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Cu(1) and one Te(1) atom to form distorted edge-sharing OCu3Te tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Cu(1) atom.

[CIF] data_Cu2Te2Br2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.982 _cell_length_b 7.982 _cell_length_c 6.423 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Te2Br2O5 _chemical_formula_sum 'Cu4 Te4 Br4 O10' _cell_volume 409.164 _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 Cu Cu0 1 0.724 0.535 0.153 1.0 Cu Cu1 1 0.465 0.724 0.847 1.0 Cu Cu2 1 0.535 0.276 0.847 1.0 Cu Cu3 1 0.276 0.465 0.153 1.0 Te Te4 1 0.636 0.181 0.366 1.0 Te Te5 1 0.819 0.636 0.634 1.0 Te Te6 1 0.181 0.364 0.634 1.0 Te Te7 1 0.364 0.819 0.366 1.0 Br Br8 1 0.915 0.765 0.187 1.0 Br Br9 1 0.235 0.915 0.813 1.0 Br Br10 1 0.765 0.085 0.813 1.0 Br Br11 1 0.085 0.235 0.187 1.0 O O12 1 0.570 0.331 0.142 1.0 O O13 1 0.669 0.570 0.858 1.0 O O14 1 0.331 0.430 0.858 1.0 O O15 1 0.430 0.669 0.142 1.0 O O16 1 0.464 0.242 0.559 1.0 O O17 1 0.758 0.464 0.441 1.0 O O18 1 0.242 0.536 0.441 1.0 O O19 1 0.536 0.758 0.559 1.0 O O20 1 0.500 0.000 0.241 1.0 O O21 1 0.000 0.500 0.759 1.0 [/CIF]

CaIrO3

Cmcm

orthorhombic

CaIrO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and four equivalent Ir(1) atoms to form OCaIr4 square pyramids that share corners with four equivalent O(1)CaIr4 square pyramids, corners with six equivalent O(2)Ca3Ir tetrahedra, edges with four equivalent O(1)CaIr4 square pyramids, and edges with four equivalent O(2)Ca3Ir tetrahedra. In the second O site, O(2) is bonded to three equivalent Ca(1) and one Ir(1) atom to form distorted OCa3Ir tetrahedra that share corners with three equivalent O(1)CaIr4 square pyramids, corners with ten equivalent O(2)Ca3Ir tetrahedra, edges with two equivalent O(1)CaIr4 square pyramids, and edges with three equivalent O(2)Ca3Ir tetrahedra.

CaIrO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1) and six equivalent O(2) atoms. The Ca(1)-O(1) bond length is 2.43 Å. There are two shorter (2.35 Å) and four longer (2.37 Å) Ca(1)-O(2) bond lengths. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Ir(1)-O(2) bond lengths are 1.90 Å. All Ir(1)-O(1) bond lengths are 2.31 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and four equivalent Ir(1) atoms to form OCaIr4 square pyramids that share corners with four equivalent O(1)CaIr4 square pyramids, corners with six equivalent O(2)Ca3Ir tetrahedra, edges with four equivalent O(1)CaIr4 square pyramids, and edges with four equivalent O(2)Ca3Ir tetrahedra. In the second O site, O(2) is bonded to three equivalent Ca(1) and one Ir(1) atom to form distorted OCa3Ir tetrahedra that share corners with three equivalent O(1)CaIr4 square pyramids, corners with ten equivalent O(2)Ca3Ir tetrahedra, edges with two equivalent O(1)CaIr4 square pyramids, and edges with three equivalent O(2)Ca3Ir tetrahedra.

[CIF] data_CaIrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.543 _cell_length_b 6.543 _cell_length_c 5.592 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 147.468 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIrO3 _chemical_formula_sum 'Ca2 Ir2 O6' _cell_volume 128.735 _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 0.698 0.302 0.750 1.0 Ca Ca1 1 0.302 0.698 0.250 1.0 Ir Ir2 1 0.000 0.000 0.000 1.0 Ir Ir3 1 0.000 0.000 0.500 1.0 O O4 1 0.505 0.495 0.750 1.0 O O5 1 0.495 0.505 0.250 1.0 O O6 1 0.849 0.151 0.002 1.0 O O7 1 0.151 0.849 0.998 1.0 O O8 1 0.849 0.151 0.498 1.0 O O9 1 0.151 0.849 0.502 1.0 [/CIF]

Nd2MnFe3Si4

P-4m2

tetragonal

Nd2MnFe3Si4 crystallizes in the tetragonal P-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to two equivalent Mn(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Si(1), and four equivalent Si(2) atoms. Mn(1) is bonded to four equivalent Nd(1), four equivalent Fe(2), and four equivalent Si(1) atoms to form distorted MnNd4Fe4Si4 tetrahedra that share corners with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Nd(1), four equivalent Mn(1), and four equivalent Si(1) atoms to form distorted FeNd4Mn4Si4 cuboctahedra that share corners with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Mn(1), two equivalent Fe(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(3), and one Si(1) atom.

Nd2MnFe3Si4 crystallizes in the tetragonal P-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to two equivalent Mn(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Si(1), and four equivalent Si(2) atoms. Both Nd(1)-Mn(1) bond lengths are 3.25 Å. Both Nd(1)-Fe(1) bond lengths are 3.16 Å. Both Nd(1)-Fe(2) bond lengths are 3.25 Å. Both Nd(1)-Fe(3) bond lengths are 3.16 Å. All Nd(1)-Si(1) bond lengths are 3.12 Å. All Nd(1)-Si(2) bond lengths are 3.13 Å. Mn(1) is bonded to four equivalent Nd(1), four equivalent Fe(2), and four equivalent Si(1) atoms to form distorted MnNd4Fe4Si4 tetrahedra that share corners with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. All Mn(1)-Fe(2) bond lengths are 2.83 Å. All Mn(1)-Si(1) bond lengths are 2.36 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. All Fe(1)-Si(2) bond lengths are 2.28 Å. In the second Fe site, Fe(2) is bonded to four equivalent Nd(1), four equivalent Mn(1), and four equivalent Si(1) atoms to form distorted FeNd4Mn4Si4 cuboctahedra that share corners with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. All Fe(2)-Si(1) bond lengths are 2.36 Å. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. All Fe(3)-Si(2) bond lengths are 2.28 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Mn(1), two equivalent Fe(2), and one Si(2) atom. The Si(1)-Si(2) bond length is 2.66 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(3), and one Si(1) atom.

[CIF] data_Nd2MnFe3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.996 _cell_length_b 3.996 _cell_length_c 10.005 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2MnFe3Si4 _chemical_formula_sum 'Nd2 Mn1 Fe3 Si4' _cell_volume 159.762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.000 0.000 0.994 1.0 Nd Nd1 1 0.500 0.500 0.506 1.0 Mn Mn2 1 0.000 0.500 0.250 1.0 Fe Fe3 1 0.500 0.000 0.750 1.0 Fe Fe4 1 0.500 0.000 0.250 1.0 Fe Fe5 1 0.000 0.500 0.750 1.0 Si Si6 1 0.500 0.500 0.125 1.0 Si Si7 1 0.000 0.000 0.640 1.0 Si Si8 1 0.000 0.000 0.375 1.0 Si Si9 1 0.500 0.500 0.860 1.0 [/CIF]

Li4Mn5FeO12

C2/m

monoclinic

Li4Mn5FeO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Mn(2), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with two equivalent O(2)Li2Mn3 trigonal bipyramids, corners with three equivalent O(1)Li2Mn2Fe trigonal bipyramids, an edgeedge with one O(2)Li2Mn3 trigonal bipyramid, and edges with four equivalent O(1)Li2Mn2Fe trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(2)Li2Mn3 trigonal bipyramids, an edgeedge with one O(1)Li2Mn2Fe trigonal bipyramid, and edges with four equivalent O(2)Li2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Mn(2) and one Fe(1) atom.

Li4Mn5FeO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There is one shorter (2.05 Å) and one longer (2.07 Å) Li(1)-O(1) bond length. There is one shorter (2.04 Å) and one longer (2.08 Å) Li(1)-O(2) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. Both Mn(1)-O(3) bond lengths are 1.96 Å. There are two shorter (1.95 Å) and two longer (2.09 Å) Mn(1)-O(2) bond lengths. In the second Mn site, Mn(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Both Mn(2)-O(4) bond lengths are 1.95 Å. There are two shorter (1.97 Å) and two longer (2.10 Å) Mn(2)-O(1) bond lengths. In the third Mn site, Mn(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. Both Mn(3)-O(3) bond lengths are 1.94 Å. All Mn(3)-O(2) bond lengths are 2.13 Å. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Mn(2)O6 octahedra. Both Fe(1)-O(4) bond lengths are 2.01 Å. All Fe(1)-O(1) bond lengths are 2.08 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Mn(2), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with two equivalent O(2)Li2Mn3 trigonal bipyramids, corners with three equivalent O(1)Li2Mn2Fe trigonal bipyramids, an edgeedge with one O(2)Li2Mn3 trigonal bipyramid, and edges with four equivalent O(1)Li2Mn2Fe trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(2)Li2Mn3 trigonal bipyramids, an edgeedge with one O(1)Li2Mn2Fe trigonal bipyramid, and edges with four equivalent O(2)Li2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Mn(2) and one Fe(1) atom.

[CIF] data_Li4Mn5FeO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.161 _cell_length_b 5.161 _cell_length_c 10.285 _cell_angle_alpha 89.972 _cell_angle_beta 89.972 _cell_angle_gamma 119.523 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn5FeO12 _chemical_formula_sum 'Li4 Mn5 Fe1 O12' _cell_volume 238.346 _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 0.846 0.347 0.249 1.0 Li Li1 1 0.653 0.154 0.751 1.0 Li Li2 1 0.347 0.846 0.249 1.0 Li Li3 1 0.154 0.653 0.751 1.0 Mn Mn4 1 0.836 0.164 0.500 1.0 Mn Mn5 1 0.337 0.663 0.000 1.0 Mn Mn6 1 0.663 0.337 0.000 1.0 Mn Mn7 1 0.164 0.836 0.500 1.0 Mn Mn8 1 0.500 0.500 0.500 1.0 Fe Fe9 1 0.000 0.000 0.000 1.0 O O10 1 0.979 0.333 0.894 1.0 O O11 1 0.667 0.021 0.106 1.0 O O12 1 0.842 0.479 0.607 1.0 O O13 1 0.479 0.842 0.607 1.0 O O14 1 0.521 0.158 0.393 1.0 O O15 1 0.826 0.826 0.408 1.0 O O16 1 0.158 0.521 0.393 1.0 O O17 1 0.333 0.979 0.894 1.0 O O18 1 0.662 0.662 0.904 1.0 O O19 1 0.021 0.667 0.106 1.0 O O20 1 0.338 0.338 0.096 1.0 O O21 1 0.174 0.174 0.592 1.0 [/CIF]

TaNbRe2

Fm-3m

cubic

TaNbRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ta(1) is bonded in a body-centered cubic geometry to eight equivalent Re(1) atoms. Nb(1) is bonded in a body-centered cubic geometry to eight equivalent Re(1) atoms. Re(1) is bonded in a body-centered cubic geometry to four equivalent Ta(1) and four equivalent Nb(1) atoms.

TaNbRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ta(1) is bonded in a body-centered cubic geometry to eight equivalent Re(1) atoms. All Ta(1)-Re(1) bond lengths are 2.77 Å. Nb(1) is bonded in a body-centered cubic geometry to eight equivalent Re(1) atoms. All Nb(1)-Re(1) bond lengths are 2.77 Å. Re(1) is bonded in a body-centered cubic geometry to four equivalent Ta(1) and four equivalent Nb(1) atoms.

[CIF] data_TaNbRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.523 _cell_length_b 4.523 _cell_length_c 4.523 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbRe2 _chemical_formula_sum 'Ta1 Nb1 Re2' _cell_volume 65.445 _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 Ta Ta0 1 0.000 0.000 0.000 1.0 Nb Nb1 1 0.500 0.500 0.500 1.0 Re Re2 1 0.250 0.250 0.250 1.0 Re Re3 1 0.750 0.750 0.750 1.0 [/CIF]

SrGaSiH

P3m1

trigonal

SrGaSiH crystallizes in the trigonal P3m1 space group. Sr(1) is bonded in a distorted trigonal planar geometry to three equivalent Si(1) and three equivalent H(1) atoms. Ga(1) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one H(1) atom. Si(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Ga(1) atoms. H(1) is bonded to three equivalent Sr(1) and one Ga(1) atom to form distorted corner-sharing HSr3Ga trigonal pyramids.

SrGaSiH crystallizes in the trigonal P3m1 space group. Sr(1) is bonded in a distorted trigonal planar geometry to three equivalent Si(1) and three equivalent H(1) atoms. All Sr(1)-Si(1) bond lengths are 3.28 Å. All Sr(1)-H(1) bond lengths are 2.47 Å. Ga(1) is bonded in a distorted single-bond geometry to three equivalent Si(1) and one H(1) atom. All Ga(1)-Si(1) bond lengths are 2.48 Å. The Ga(1)-H(1) bond length is 1.78 Å. Si(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Ga(1) atoms. H(1) is bonded to three equivalent Sr(1) and one Ga(1) atom to form distorted corner-sharing HSr3Ga trigonal pyramids.

[CIF] data_SrGaSiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.202 _cell_length_b 4.202 _cell_length_c 4.948 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGaSiH _chemical_formula_sum 'Sr1 Ga1 Si1 H1' _cell_volume 75.662 _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 0.667 0.333 0.997 1.0 Ga Ga1 1 0.333 0.667 0.548 1.0 Si Si2 1 0.000 0.000 0.444 1.0 H H3 1 0.333 0.667 0.908 1.0 [/CIF]

PmPd2Cd

Fm-3m

cubic

PmPd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Pm(1) and four equivalent Cd(1) atoms. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms.

PmPd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. All Pm(1)-Pd(1) bond lengths are 2.97 Å. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Pm(1) and four equivalent Cd(1) atoms. All Pd(1)-Cd(1) bond lengths are 2.97 Å. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Pd(1) atoms.

[CIF] data_PmCdPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.843 _cell_length_b 4.843 _cell_length_c 4.843 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmCdPd2 _chemical_formula_sum 'Pm1 Cd1 Pd2' _cell_volume 80.320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.750 0.750 0.750 1.0 Cd Cd1 1 0.250 0.250 0.250 1.0 Pd Pd2 1 1.000 1.000 1.000 1.0 Pd Pd3 1 0.500 0.500 0.500 1.0 [/CIF]

CaMn2O4

Pbcm

orthorhombic

CaMn2O4 crystallizes in the orthorhombic Pbcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 13-44°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and four equivalent Mn(1) atoms to form distorted OCa2Mn4 octahedra that share corners with two equivalent O(1)Ca2Mn4 octahedra, corners with eight equivalent O(3)Ca2Mn3 trigonal bipyramids, edges with two equivalent O(1)Ca2Mn4 octahedra, edges with six equivalent O(3)Ca2Mn3 trigonal bipyramids, and edges with four equivalent O(2)Ca2Mn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa2Mn2 trigonal pyramids that share corners with ten equivalent O(3)Ca2Mn3 trigonal bipyramids, corners with two equivalent O(2)Ca2Mn2 trigonal pyramids, edges with four equivalent O(1)Ca2Mn4 octahedra, and edges with two equivalent O(3)Ca2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Mn(1) atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four equivalent O(1)Ca2Mn4 octahedra, corners with two equivalent O(3)Ca2Mn3 trigonal bipyramids, corners with five equivalent O(2)Ca2Mn2 trigonal pyramids, edges with three equivalent O(1)Ca2Mn4 octahedra, edges with five equivalent O(3)Ca2Mn3 trigonal bipyramids, and an edgeedge with one O(2)Ca2Mn2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 7-49°.

CaMn2O4 crystallizes in the orthorhombic Pbcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both Ca(1)-O(1) bond lengths are 2.64 Å. There is one shorter (2.29 Å) and one longer (2.33 Å) Ca(1)-O(2) bond length. There are two shorter (2.38 Å) and two longer (2.46 Å) Ca(1)-O(3) bond lengths. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 13-44°. The Mn(1)-O(2) bond length is 1.89 Å. There is one shorter (1.96 Å) and one longer (2.47 Å) Mn(1)-O(1) bond length. There are a spread of Mn(1)-O(3) bond distances ranging from 1.90-2.38 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and four equivalent Mn(1) atoms to form distorted OCa2Mn4 octahedra that share corners with two equivalent O(1)Ca2Mn4 octahedra, corners with eight equivalent O(3)Ca2Mn3 trigonal bipyramids, edges with two equivalent O(1)Ca2Mn4 octahedra, edges with six equivalent O(3)Ca2Mn3 trigonal bipyramids, and edges with four equivalent O(2)Ca2Mn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa2Mn2 trigonal pyramids that share corners with ten equivalent O(3)Ca2Mn3 trigonal bipyramids, corners with two equivalent O(2)Ca2Mn2 trigonal pyramids, edges with four equivalent O(1)Ca2Mn4 octahedra, and edges with two equivalent O(3)Ca2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Mn(1) atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four equivalent O(1)Ca2Mn4 octahedra, corners with two equivalent O(3)Ca2Mn3 trigonal bipyramids, corners with five equivalent O(2)Ca2Mn2 trigonal pyramids, edges with three equivalent O(1)Ca2Mn4 octahedra, edges with five equivalent O(3)Ca2Mn3 trigonal bipyramids, and an edgeedge with one O(2)Ca2Mn2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 7-49°.

[CIF] data_CaMn2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.158 _cell_length_b 9.671 _cell_length_c 10.014 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn2O4 _chemical_formula_sum 'Ca4 Mn8 O16' _cell_volume 305.806 _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 0.681 0.750 0.149 1.0 Ca Ca1 1 0.681 0.250 0.351 1.0 Ca Ca2 1 0.319 0.750 0.649 1.0 Ca Ca3 1 0.319 0.250 0.851 1.0 Mn Mn4 1 0.201 0.069 0.112 1.0 Mn Mn5 1 0.799 0.431 0.612 1.0 Mn Mn6 1 0.201 0.931 0.388 1.0 Mn Mn7 1 0.799 0.569 0.888 1.0 Mn Mn8 1 0.201 0.569 0.388 1.0 Mn Mn9 1 0.799 0.069 0.612 1.0 Mn Mn10 1 0.201 0.431 0.112 1.0 Mn Mn11 1 0.799 0.931 0.888 1.0 O O12 1 0.587 1.000 0.250 1.0 O O13 1 0.587 0.500 0.250 1.0 O O14 1 0.413 1.000 0.750 1.0 O O15 1 0.413 0.500 0.750 1.0 O O16 1 0.189 0.250 0.183 1.0 O O17 1 0.811 0.250 0.683 1.0 O O18 1 0.811 0.750 0.817 1.0 O O19 1 0.189 0.750 0.317 1.0 O O20 1 0.801 0.892 0.528 1.0 O O21 1 0.199 0.108 0.472 1.0 O O22 1 0.199 0.892 0.028 1.0 O O23 1 0.199 0.608 0.028 1.0 O O24 1 0.801 0.108 0.972 1.0 O O25 1 0.801 0.608 0.528 1.0 O O26 1 0.801 0.392 0.972 1.0 O O27 1 0.199 0.392 0.472 1.0 [/CIF]

CePdAs

P6_3/mmc

hexagonal

CePdAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ce(1) is bonded to six equivalent Pd(1) and six equivalent As(1) atoms to form a mixture of face and edge-sharing CeAs6Pd6 cuboctahedra. Pd(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent Pd(1) atoms.

CePdAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ce(1) is bonded to six equivalent Pd(1) and six equivalent As(1) atoms to form a mixture of face and edge-sharing CeAs6Pd6 cuboctahedra. All Ce(1)-Pd(1) bond lengths are 3.21 Å. All Ce(1)-As(1) bond lengths are 3.21 Å. Pd(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent As(1) atoms. All Pd(1)-As(1) bond lengths are 2.53 Å. As(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent Pd(1) atoms.

[CIF] data_CeAsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.381 _cell_length_b 4.381 _cell_length_c 7.885 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAsPd _chemical_formula_sum 'Ce2 As2 Pd2' _cell_volume 131.046 _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 Ce Ce0 1 0.000 0.000 0.500 1.0 Ce Ce1 1 0.000 0.000 0.000 1.0 As As2 1 0.667 0.333 0.250 1.0 As As3 1 0.333 0.667 0.750 1.0 Pd Pd4 1 0.333 0.667 0.250 1.0 Pd Pd5 1 0.667 0.333 0.750 1.0 [/CIF]

Li9Mn2Co5O16

P-1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)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, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)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 7-11°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the sixth Li site, Li(6) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Mn(1) is bonded to one O(1), one O(4), one O(6), one O(8), and two equivalent O(3) atoms to form MnO6 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, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)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, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) 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, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the third Co site, Co(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with three equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(1), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with three equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Mn(1), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), and two equivalent Co(2) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with three equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Li(1)-O(3) bond length is 2.21 Å. The Li(1)-O(4) bond length is 2.26 Å. The Li(1)-O(5) bond length is 2.06 Å. The Li(1)-O(7) bond length is 2.13 Å. There is one shorter (2.16 Å) and one longer (2.18 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)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, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. The Li(2)-O(2) bond length is 2.11 Å. The Li(2)-O(3) bond length is 2.26 Å. The Li(2)-O(4) bond length is 2.14 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(6) bond length is 2.23 Å. The Li(2)-O(7) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. The Li(3)-O(2) bond length is 2.09 Å. The Li(3)-O(3) bond length is 2.19 Å. The Li(3)-O(5) bond length is 2.06 Å. The Li(3)-O(6) bond length is 2.31 Å. There is one shorter (2.11 Å) and one longer (2.26 Å) Li(3)-O(8) bond length. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)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 7-11°. Both Li(4)-O(2) bond lengths are 2.02 Å. Both Li(4)-O(6) bond lengths are 2.24 Å. Both Li(4)-O(8) bond lengths are 2.12 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Both Li(5)-O(1) bond lengths are 2.11 Å. Both Li(5)-O(4) bond lengths are 2.20 Å. Both Li(5)-O(7) bond lengths are 2.05 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Both Li(6)-O(2) bond lengths are 2.12 Å. Both Li(6)-O(5) bond lengths are 2.09 Å. Both Li(6)-O(7) bond lengths are 2.13 Å. Mn(1) is bonded to one O(1), one O(4), one O(6), one O(8), and two equivalent O(3) atoms to form MnO6 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, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Mn(1)-O(1) bond length is 1.91 Å. The Mn(1)-O(4) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.95 Å. The Mn(1)-O(8) bond length is 1.93 Å. Both Mn(1)-O(3) bond lengths are 1.98 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Li(6)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, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. The Co(1)-O(1) bond length is 2.08 Å. The Co(1)-O(2) bond length is 2.00 Å. The Co(1)-O(4) bond length is 2.13 Å. The Co(1)-O(6) bond length is 2.08 Å. The Co(1)-O(7) bond length is 1.85 Å. The Co(1)-O(8) bond length is 2.04 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) 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, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Co(2)-O(1) bond length is 2.15 Å. The Co(2)-O(2) bond length is 1.92 Å. The Co(2)-O(7) bond length is 2.07 Å. The Co(2)-O(8) bond length is 2.15 Å. Both Co(2)-O(5) bond lengths are 1.98 Å. In the third Co site, Co(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Co(3)-O(3) bond lengths are 1.97 Å. Both Co(3)-O(4) bond lengths are 1.94 Å. Both Co(3)-O(6) bond lengths are 1.94 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), two equivalent Li(1), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with three equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Mn(1), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with three equivalent O(6)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Mn(1), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(6)Li3MnCo2 octahedra, a cornercorner with one O(7)Li4Co2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), and two equivalent Co(2) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(3)Li3Mn2Co octahedra, a cornercorner with one O(5)Li4Co2 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(3) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(5)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li3MnCo2 octahedra, a cornercorner with one O(8)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with three equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.016 _cell_length_b 7.797 _cell_length_c 7.807 _cell_angle_alpha 97.292 _cell_angle_beta 102.358 _cell_angle_gamma 103.021 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 285.627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.490 0.618 0.363 1.0 Li Li1 1 0.007 0.261 0.759 1.0 Li Li2 1 0.501 0.861 0.120 1.0 Li Li3 1 0.993 0.739 0.241 1.0 Li Li4 1 0.510 0.382 0.637 1.0 Li Li5 1 0.000 0.000 0.000 1.0 Li Li6 1 0.000 0.500 0.500 1.0 Li Li7 1 0.499 0.139 0.880 1.0 Li Li8 1 0.500 0.500 0.000 1.0 Mn Mn9 1 0.998 0.874 0.622 1.0 Mn Mn10 1 0.002 0.126 0.378 1.0 Co Co11 1 0.490 0.741 0.754 1.0 Co Co12 1 0.006 0.375 0.115 1.0 Co Co13 1 0.500 0.000 0.500 1.0 Co Co14 1 0.994 0.625 0.885 1.0 Co Co15 1 0.510 0.259 0.246 1.0 O O16 1 0.763 0.645 0.625 1.0 O O17 1 0.240 0.250 0.014 1.0 O O18 1 0.758 0.893 0.392 1.0 O O19 1 0.247 0.774 0.506 1.0 O O20 1 0.766 0.381 0.880 1.0 O O21 1 0.260 0.018 0.276 1.0 O O22 1 0.252 0.521 0.750 1.0 O O23 1 0.762 0.122 0.148 1.0 O O24 1 0.234 0.619 0.120 1.0 O O25 1 0.753 0.226 0.494 1.0 O O26 1 0.238 0.878 0.852 1.0 O O27 1 0.760 0.750 0.986 1.0 O O28 1 0.237 0.355 0.375 1.0 O O29 1 0.740 0.982 0.724 1.0 O O30 1 0.748 0.479 0.250 1.0 O O31 1 0.242 0.107 0.608 1.0 [/CIF]

Li2Fe5(Si2O7)2

P-1

triclinic

Li2Fe5(Si2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one Fe(3), one O(1), one O(4), and one O(5) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(7) atom. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one O(1) and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Si(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Fe(3) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Fe(3), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Fe(3) and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Si(1) atom.

Li2Fe5(Si2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one Fe(3), one O(1), one O(4), and one O(5) atom. The Li(1)-Fe(3) bond length is 2.78 Å. The Li(1)-O(1) bond length is 1.73 Å. The Li(1)-O(4) bond length is 2.05 Å. The Li(1)-O(5) bond length is 1.86 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. Both Fe(1)-O(2) bond lengths are 2.55 Å. Both Fe(1)-O(5) bond lengths are 1.99 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(7) atom. The Fe(2)-O(1) bond length is 1.89 Å. The Fe(2)-O(2) bond length is 1.87 Å. The Fe(2)-O(5) bond length is 2.63 Å. The Fe(2)-O(7) bond length is 2.32 Å. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms. The Fe(3)-O(2) bond length is 2.55 Å. The Fe(3)-O(3) bond length is 2.64 Å. The Fe(3)-O(4) bond length is 2.46 Å. The Fe(3)-O(7) bond length is 1.99 Å. There is one shorter (2.25 Å) and one longer (2.44 Å) Fe(3)-O(6) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(7) atom. The Si(1)-O(2) bond length is 2.20 Å. The Si(1)-O(3) bond length is 1.44 Å. The Si(1)-O(4) bond length is 1.23 Å. The Si(1)-O(7) bond length is 2.27 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one O(1) and one O(6) atom. The Si(2)-O(1) bond length is 1.31 Å. The Si(2)-O(6) bond length is 1.44 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one Si(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Fe(3) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(1), one Fe(3), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Fe(3) and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Si(1) atom.

[CIF] data_Li2Fe5(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.644 _cell_length_b 8.120 _cell_length_c 5.546 _cell_angle_alpha 91.685 _cell_angle_beta 104.176 _cell_angle_gamma 114.869 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Fe5(Si2O7)2 _chemical_formula_sum 'Li2 Fe5 Si4 O14' _cell_volume 299.319 _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 0.454 0.231 0.101 1.0 Li Li1 1 0.546 0.769 0.899 1.0 Fe Fe2 1 0.000 0.000 0.000 1.0 Fe Fe3 1 0.810 0.074 0.391 1.0 Fe Fe4 1 0.705 0.638 0.580 1.0 Fe Fe5 1 0.295 0.362 0.420 1.0 Fe Fe6 1 0.190 0.926 0.609 1.0 Si Si7 1 0.863 0.499 0.224 1.0 Si Si8 1 0.391 0.789 0.207 1.0 Si Si9 1 0.609 0.211 0.793 1.0 Si Si10 1 0.137 0.501 0.776 1.0 O O11 1 0.569 0.885 0.180 1.0 O O12 1 0.960 0.793 0.340 1.0 O O13 1 0.277 0.527 0.017 1.0 O O14 1 0.737 0.404 0.324 1.0 O O15 1 0.268 0.021 0.184 1.0 O O16 1 0.439 0.692 0.407 1.0 O O17 1 0.018 0.314 0.226 1.0 O O18 1 0.982 0.686 0.774 1.0 O O19 1 0.561 0.308 0.593 1.0 O O20 1 0.732 0.979 0.816 1.0 O O21 1 0.263 0.596 0.676 1.0 O O22 1 0.723 0.473 0.983 1.0 O O23 1 0.040 0.207 0.660 1.0 O O24 1 0.431 0.115 0.820 1.0 [/CIF]

Hf(Ni4Al)3

P4/mmm

tetragonal

Hf(Ni4Al)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(4) atoms to form HfNi12 cuboctahedra that share corners with four equivalent Hf(1)Ni12 cuboctahedra, corners with eight equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Al4Ni8 cuboctahedra, edges with sixteen equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with four equivalent Hf(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) and eight equivalent Ni(4) atoms. In the second Ni site, Ni(2) is bonded to four equivalent Ni(4), four equivalent Ni(5), and four equivalent Al(1) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Al4Ni8 cuboctahedra, corners with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Hf(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, a faceface with one Ni(3)Al4Ni8 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. In the third Ni site, Ni(3) is bonded to eight Ni(5,5) and four equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(3)Al4Ni8 cuboctahedra; corners with eight equivalent Ni(2)Al4Ni8 cuboctahedra; edges with eight equivalent Al(1)Ni12 cuboctahedra; edges with sixteen Ni(5,5)Al4Ni8 cuboctahedra; faces with two equivalent Ni(2)Al4Ni8 cuboctahedra; faces with four equivalent Ni(3)Al4Ni8 cuboctahedra; faces with four equivalent Al(2)Ni12 cuboctahedra; and faces with eight Ni(5,5)Al4Ni8 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent Hf(1), two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), and two equivalent Al(1) atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with four equivalent Ni(5)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, edges with four equivalent Hf(1)Ni12 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(5)Al4Ni8 cuboctahedra, edges with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, a faceface with one Ni(5)Al4Ni8 cuboctahedra, faces with two equivalent Hf(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, and faces with nine equivalent Ni(4)Hf2Al2Ni8 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; corners with eight Ni(5,5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(2)Al4Ni8 cuboctahedra; edges with four equivalent Ni(3)Al4Ni8 cuboctahedra; edges with four equivalent Ni(5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with four equivalent Al(2)Ni12 cuboctahedra; a faceface with one Ni(4)Hf2Al2Ni8 cuboctahedra; faces with two equivalent Ni(2)Al4Ni8 cuboctahedra; faces with two equivalent Ni(3)Al4Ni8 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with two equivalent Al(2)Ni12 cuboctahedra; and faces with nine Ni(5,5)Al4Ni8 cuboctahedra. In the sixth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; corners with eight Ni(5,5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(2)Al4Ni8 cuboctahedra; edges with four equivalent Ni(3)Al4Ni8 cuboctahedra; edges with four equivalent Ni(5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with four equivalent Al(2)Ni12 cuboctahedra; a faceface with one Ni(4)Hf2Al2Ni8 cuboctahedra; faces with two equivalent Ni(2)Al4Ni8 cuboctahedra; faces with two equivalent Ni(3)Al4Ni8 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with two equivalent Al(2)Ni12 cuboctahedra; and faces with nine Ni(5,5)Al4Ni8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ni(2), four equivalent Ni(4), and four equivalent Ni(5) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Hf(1)Ni12 cuboctahedra, corners with four equivalent Al(1)Ni12 cuboctahedra, corners with four equivalent Al(2)Ni12 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, a faceface with one Hf(1)Ni12 cuboctahedra, a faceface with one Al(2)Ni12 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ni(3) and eight Ni(5,5) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Al(2)Ni12 cuboctahedra; corners with eight equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(2)Al4Ni8 cuboctahedra; edges with sixteen Ni(5,5)Al4Ni8 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with four equivalent Ni(3)Al4Ni8 cuboctahedra; faces with four equivalent Al(2)Ni12 cuboctahedra; and faces with eight Ni(5,5)Al4Ni8 cuboctahedra.

Hf(Ni4Al)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(4) atoms to form HfNi12 cuboctahedra that share corners with four equivalent Hf(1)Ni12 cuboctahedra, corners with eight equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Al4Ni8 cuboctahedra, edges with sixteen equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with four equivalent Hf(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra. All Hf(1)-Ni(1) bond lengths are 2.56 Å. All Hf(1)-Ni(4) bond lengths are 2.62 Å. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) and eight equivalent Ni(4) atoms. All Ni(1)-Ni(4) bond lengths are 2.62 Å. In the second Ni site, Ni(2) is bonded to four equivalent Ni(4), four equivalent Ni(5), and four equivalent Al(1) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Al4Ni8 cuboctahedra, corners with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Hf(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, a faceface with one Ni(3)Al4Ni8 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. All Ni(2)-Ni(4) bond lengths are 2.51 Å. All Ni(2)-Ni(5) bond lengths are 2.51 Å. All Ni(2)-Al(1) bond lengths are 2.56 Å. In the third Ni site, Ni(3) is bonded to eight Ni(5,5) and four equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(3)Al4Ni8 cuboctahedra; corners with eight equivalent Ni(2)Al4Ni8 cuboctahedra; edges with eight equivalent Al(1)Ni12 cuboctahedra; edges with sixteen Ni(5,5)Al4Ni8 cuboctahedra; faces with two equivalent Ni(2)Al4Ni8 cuboctahedra; faces with four equivalent Ni(3)Al4Ni8 cuboctahedra; faces with four equivalent Al(2)Ni12 cuboctahedra; and faces with eight Ni(5,5)Al4Ni8 cuboctahedra. All Ni(3)-Ni(5,5) bond lengths are 2.52 Å. All Ni(3)-Al(2) bond lengths are 2.56 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent Hf(1), two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), and two equivalent Al(1) atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with four equivalent Ni(5)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, edges with four equivalent Hf(1)Ni12 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(5)Al4Ni8 cuboctahedra, edges with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, a faceface with one Ni(5)Al4Ni8 cuboctahedra, faces with two equivalent Hf(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, and faces with nine equivalent Ni(4)Hf2Al2Ni8 cuboctahedra. All Ni(4)-Ni(4) bond lengths are 2.56 Å. Both Ni(4)-Al(1) bond lengths are 2.51 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; corners with eight Ni(5,5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(2)Al4Ni8 cuboctahedra; edges with four equivalent Ni(3)Al4Ni8 cuboctahedra; edges with four equivalent Ni(5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with four equivalent Al(2)Ni12 cuboctahedra; a faceface with one Ni(4)Hf2Al2Ni8 cuboctahedra; faces with two equivalent Ni(2)Al4Ni8 cuboctahedra; faces with two equivalent Ni(3)Al4Ni8 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with two equivalent Al(2)Ni12 cuboctahedra; and faces with nine Ni(5,5)Al4Ni8 cuboctahedra. All Ni(5)-Ni(5) bond lengths are 2.56 Å. Both Ni(5)-Al(1) bond lengths are 2.51 Å. Both Ni(5)-Al(2) bond lengths are 2.52 Å. In the sixth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; corners with eight Ni(5,5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(2)Al4Ni8 cuboctahedra; edges with four equivalent Ni(3)Al4Ni8 cuboctahedra; edges with four equivalent Ni(5)Al4Ni8 cuboctahedra; edges with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with four equivalent Al(2)Ni12 cuboctahedra; a faceface with one Ni(4)Hf2Al2Ni8 cuboctahedra; faces with two equivalent Ni(2)Al4Ni8 cuboctahedra; faces with two equivalent Ni(3)Al4Ni8 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with two equivalent Al(2)Ni12 cuboctahedra; and faces with nine Ni(5,5)Al4Ni8 cuboctahedra. Both Ni(5)-Ni(2) bond lengths are 2.51 Å. All Ni(5)-Ni(5) bond lengths are 2.56 Å. Both Ni(5)-Al(1) bond lengths are 2.51 Å. Both Ni(5)-Al(2) bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ni(2), four equivalent Ni(4), and four equivalent Ni(5) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Hf(1)Ni12 cuboctahedra, corners with four equivalent Al(1)Ni12 cuboctahedra, corners with four equivalent Al(2)Ni12 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, a faceface with one Hf(1)Ni12 cuboctahedra, a faceface with one Al(2)Ni12 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(4)Hf2Al2Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ni(3) and eight Ni(5,5) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Al(2)Ni12 cuboctahedra; corners with eight equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(2)Al4Ni8 cuboctahedra; edges with sixteen Ni(5,5)Al4Ni8 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with four equivalent Ni(3)Al4Ni8 cuboctahedra; faces with four equivalent Al(2)Ni12 cuboctahedra; and faces with eight Ni(5,5)Al4Ni8 cuboctahedra.

[CIF] data_Hf(AlNi4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.621 _cell_length_b 3.621 _cell_length_c 14.273 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(AlNi4)3 _chemical_formula_sum 'Hf1 Al3 Ni12' _cell_volume 187.159 _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 Hf Hf0 1 0.000 0.000 0.000 1.0 Al Al1 1 0.000 0.000 0.255 1.0 Al Al2 1 0.000 0.000 0.500 1.0 Al Al3 1 0.000 0.000 0.745 1.0 Ni Ni4 1 0.500 0.500 0.000 1.0 Ni Ni5 1 0.500 0.500 0.255 1.0 Ni Ni6 1 0.500 0.500 0.500 1.0 Ni Ni7 1 0.500 0.500 0.745 1.0 Ni Ni8 1 0.500 0.000 0.133 1.0 Ni Ni9 1 0.500 0.000 0.377 1.0 Ni Ni10 1 0.500 0.000 0.623 1.0 Ni Ni11 1 0.500 0.000 0.867 1.0 Ni Ni12 1 0.000 0.500 0.133 1.0 Ni Ni13 1 0.000 0.500 0.377 1.0 Ni Ni14 1 0.000 0.500 0.623 1.0 Ni Ni15 1 0.000 0.500 0.867 1.0 [/CIF]

ZrMoGe

Pnma

orthorhombic

ZrMoGe crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 9-coordinate geometry to four equivalent Mo(1) and five equivalent Ge(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), two equivalent Mo(1), and four equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Zr(1) and four equivalent Mo(1) atoms.

ZrMoGe crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 9-coordinate geometry to four equivalent Mo(1) and five equivalent Ge(1) atoms. There are two shorter (3.06 Å) and two longer (3.15 Å) Zr(1)-Mo(1) bond lengths. There are a spread of Zr(1)-Ge(1) bond distances ranging from 2.79-2.95 Å. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), two equivalent Mo(1), and four equivalent Ge(1) atoms. Both Mo(1)-Mo(1) bond lengths are 2.74 Å. There are a spread of Mo(1)-Ge(1) bond distances ranging from 2.59-2.74 Å. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Zr(1) and four equivalent Mo(1) atoms.

[CIF] data_ZrGeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.596 _cell_length_b 7.072 _cell_length_c 8.359 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeMo _chemical_formula_sum 'Zr4 Ge4 Mo4' _cell_volume 212.581 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.250 0.547 0.832 1.0 Zr Zr1 1 0.250 0.047 0.668 1.0 Zr Zr2 1 0.750 0.453 0.168 1.0 Zr Zr3 1 0.750 0.953 0.332 1.0 Ge Ge4 1 0.250 0.752 0.140 1.0 Ge Ge5 1 0.250 0.252 0.360 1.0 Ge Ge6 1 0.750 0.248 0.860 1.0 Ge Ge7 1 0.750 0.748 0.640 1.0 Mo Mo8 1 0.250 0.628 0.440 1.0 Mo Mo9 1 0.250 0.128 0.060 1.0 Mo Mo10 1 0.750 0.372 0.560 1.0 Mo Mo11 1 0.750 0.872 0.940 1.0 [/CIF]

ThCr2Si2

I4/mmm

tetragonal

ThCr2Si2 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a 16-coordinate geometry to eight equivalent Cr(1) and eight equivalent Si(1) atoms. Cr(1) is bonded to four equivalent Th(1) and four equivalent Si(1) atoms to form a mixture of edge, face, and corner-sharing CrTh4Si4 tetrahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), four equivalent Cr(1), and one Si(1) atom.

ThCr2Si2 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a 16-coordinate geometry to eight equivalent Cr(1) and eight equivalent Si(1) atoms. All Th(1)-Cr(1) bond lengths are 3.32 Å. All Th(1)-Si(1) bond lengths are 3.11 Å. Cr(1) is bonded to four equivalent Th(1) and four equivalent Si(1) atoms to form a mixture of edge, face, and corner-sharing CrTh4Si4 tetrahedra. All Cr(1)-Si(1) bond lengths are 2.42 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), four equivalent Cr(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.58 Å.

[CIF] data_Th(CrSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.999 _cell_length_b 5.999 _cell_length_c 5.999 _cell_angle_alpha 141.003 _cell_angle_beta 141.003 _cell_angle_gamma 56.333 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th(CrSi)2 _chemical_formula_sum 'Th1 Cr2 Si2' _cell_volume 84.798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.000 0.000 0.000 1.0 Cr Cr1 1 0.750 0.250 0.500 1.0 Cr Cr2 1 0.250 0.750 0.500 1.0 Si Si3 1 0.622 0.622 0.000 1.0 Si Si4 1 0.378 0.378 0.000 1.0 [/CIF]

MgSi

C2/m

monoclinic

MgSi is delta Molybdenum Boride-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 7-coordinate geometry to seven equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to seven equivalent Mg(1) and two equivalent Si(1) atoms.

MgSi is delta Molybdenum Boride-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 7-coordinate geometry to seven equivalent Si(1) atoms. There are a spread of Mg(1)-Si(1) bond distances ranging from 2.82-2.99 Å. Si(1) is bonded in a 9-coordinate geometry to seven equivalent Mg(1) and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 2.58 Å.

[CIF] data_MgSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.533 _cell_length_b 5.533 _cell_length_c 4.776 _cell_angle_alpha 70.524 _cell_angle_beta 70.524 _cell_angle_gamma 31.091 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi _chemical_formula_sum 'Mg2 Si2' _cell_volume 70.830 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.106 0.106 0.686 1.0 Mg Mg1 1 0.894 0.894 0.314 1.0 Si Si2 1 0.348 0.348 0.842 1.0 Si Si3 1 0.652 0.652 0.158 1.0 [/CIF]

Na2EuGeSe4

I-42m

tetragonal

Na2EuGeSe4 crystallizes in the tetragonal I-42m space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Eu(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Ge(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), two equivalent Eu(1), and one Ge(1) atom.

Na2EuGeSe4 crystallizes in the tetragonal I-42m space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. All Na(1)-Se(1) bond lengths are 3.03 Å. Eu(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. There are four shorter (3.07 Å) and four longer (3.54 Å) Eu(1)-Se(1) bond lengths. Ge(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. All Ge(1)-Se(1) bond lengths are 2.41 Å. Se(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), two equivalent Eu(1), and one Ge(1) atom.

[CIF] data_Na2EuGeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.429 _cell_length_b 6.429 _cell_length_c 6.429 _cell_angle_alpha 109.656 _cell_angle_beta 109.656 _cell_angle_gamma 109.102 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2EuGeSe4 _chemical_formula_sum 'Na2 Eu1 Ge1 Se4' _cell_volume 204.517 _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 0.500 0.500 1.0 Na Na1 1 0.500 0.000 0.500 1.0 Eu Eu2 1 0.500 0.500 0.000 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 Se Se4 1 0.004 0.004 0.378 1.0 Se Se5 1 0.374 0.996 0.000 1.0 Se Se6 1 0.996 0.374 0.000 1.0 Se Se7 1 0.626 0.626 0.622 1.0 [/CIF]

(K)2TlInI6

Fm-3m

cubic

(K)2TlInI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a TlInI6 framework. In the TlInI6 framework, Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent In(1)I6 octahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent I(1) atoms to form InI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a linear geometry to one Tl(1) and one In(1) atom.

(K)2TlInI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-09-7 atoms inside a TlInI6 framework. In the TlInI6 framework, Tl(1) is bonded to six equivalent I(1) atoms to form TlI6 octahedra that share corners with six equivalent In(1)I6 octahedra. The corner-sharing octahedra are not tilted. All Tl(1)-I(1) bond lengths are 3.31 Å. In(1) is bonded to six equivalent I(1) atoms to form InI6 octahedra that share corners with six equivalent Tl(1)I6 octahedra. The corner-sharing octahedra are not tilted. All In(1)-I(1) bond lengths are 2.95 Å. I(1) is bonded in a linear geometry to one Tl(1) and one In(1) atom.

[CIF] data_K2TlInI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.845 _cell_length_b 8.845 _cell_length_c 8.845 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TlInI6 _chemical_formula_sum 'K2 Tl1 In1 I6' _cell_volume 489.293 _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 Tl Tl2 1 0.500 0.500 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 I I4 1 0.764 0.236 0.236 1.0 I I5 1 0.236 0.236 0.764 1.0 I I6 1 0.236 0.764 0.764 1.0 I I7 1 0.236 0.764 0.236 1.0 I I8 1 0.764 0.236 0.764 1.0 I I9 1 0.764 0.764 0.236 1.0 [/CIF]

MgErCd2

Fm-3m

cubic

MgErCd2 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 Cd(1) atoms. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Cd(1) atoms. Cd(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Er(1) atoms.

MgErCd2 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 Cd(1) atoms. All Mg(1)-Cd(1) bond lengths are 3.08 Å. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Cd(1) atoms. All Er(1)-Cd(1) bond lengths are 3.08 Å. Cd(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Er(1) atoms.

[CIF] data_ErMgCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.026 _cell_length_b 5.026 _cell_length_c 5.026 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErMgCd2 _chemical_formula_sum 'Er1 Mg1 Cd2' _cell_volume 89.780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.250 0.250 0.250 1.0 Mg Mg1 1 0.750 0.750 0.750 1.0 Cd Cd2 1 0.000 0.000 0.000 1.0 Cd Cd3 1 0.500 0.500 0.500 1.0 [/CIF]

Yb3Ni13B2

P6/mmm

hexagonal

Yb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(1) and six equivalent B(1) atoms. In the second Yb site, Yb(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Ni(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Yb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded to four equivalent Yb(2), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of edge, face, and corner-sharing NiYb4Ni8 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to three equivalent Yb(1) and six equivalent Ni(1) atoms.

Yb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(1) and six equivalent B(1) atoms. All Yb(1)-Ni(1) bond lengths are 2.81 Å. All Yb(1)-B(1) bond lengths are 2.80 Å. In the second Yb site, Yb(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. All Yb(2)-Ni(1) bond lengths are 3.19 Å. All Yb(2)-Ni(2) bond lengths are 2.81 Å. All Yb(2)-Ni(3) bond lengths are 3.05 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Ni(2), and two equivalent B(1) atoms. Both Ni(1)-Ni(2) bond lengths are 2.44 Å. Both Ni(1)-B(1) bond lengths are 1.99 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Yb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. All Ni(2)-Ni(3) bond lengths are 2.38 Å. In the third Ni site, Ni(3) is bonded to four equivalent Yb(2), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of edge, face, and corner-sharing NiYb4Ni8 cuboctahedra. All Ni(3)-Ni(3) bond lengths are 2.43 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Yb(1) and six equivalent Ni(1) atoms.

[CIF] data_Yb3Ni13B2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.857 _cell_length_b 4.857 _cell_length_c 10.663 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.995 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3Ni13B2 _chemical_formula_sum 'Yb3 Ni13 B2' _cell_volume 217.885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Yb Yb1 1 0.000 0.000 0.327 1.0 Yb Yb2 1 0.000 0.000 0.673 1.0 Ni Ni3 1 0.500 0.500 0.132 1.0 Ni Ni4 1 0.000 0.500 0.132 1.0 Ni Ni5 1 0.500 0.000 0.132 1.0 Ni Ni6 1 0.667 0.333 0.319 1.0 Ni Ni7 1 0.333 0.667 0.319 1.0 Ni Ni8 1 0.000 0.500 0.500 1.0 Ni Ni9 1 0.500 0.000 0.500 1.0 Ni Ni10 1 0.500 0.500 0.500 1.0 Ni Ni11 1 0.333 0.667 0.681 1.0 Ni Ni12 1 0.667 0.333 0.681 1.0 Ni Ni13 1 0.500 0.000 0.868 1.0 Ni Ni14 1 0.000 0.500 0.868 1.0 Ni Ni15 1 0.500 0.500 0.868 1.0 B B16 1 0.333 0.667 0.000 1.0 B B17 1 0.667 0.333 0.000 1.0 [/CIF]

Rb2LiCoF6

Fm-3m

cubic

Rb2LiCoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Co(1)F6 octahedra. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Co(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Li(1), and one Co(1) atom.

Rb2LiCoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Li(1)F6 octahedra, and faces with four equivalent Co(1)F6 octahedra. All Rb(1)-F(1) bond lengths are 2.92 Å. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Co(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-F(1) bond lengths are 2.22 Å. Co(1) is bonded to six equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Co(1)-F(1) bond lengths are 1.89 Å. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Li(1), and one Co(1) atom.

[CIF] data_Rb2LiCoF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.825 _cell_length_b 5.825 _cell_length_c 5.825 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiCoF6 _chemical_formula_sum 'Rb2 Li1 Co1 F6' _cell_volume 139.773 _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 0.250 0.250 0.250 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.000 0.000 0.000 1.0 F F4 1 0.230 0.770 0.230 1.0 F F5 1 0.770 0.770 0.230 1.0 F F6 1 0.770 0.230 0.770 1.0 F F7 1 0.770 0.230 0.230 1.0 F F8 1 0.230 0.770 0.770 1.0 F F9 1 0.230 0.230 0.770 1.0 [/CIF]

PdTeI

P4_2/mmc

tetragonal

PdTeI crystallizes in the tetragonal P4_2/mmc space group. Pd(1) is bonded to four equivalent Te(1) and two equivalent I(1) atoms to form a mixture of edge and corner-sharing PdTe4I2 octahedra. The corner-sharing octahedral tilt angles are 13°. Te(1) is bonded in a distorted see-saw-like geometry to four equivalent Pd(1) atoms. I(1) is bonded in an L-shaped geometry to two equivalent Pd(1) atoms.

PdTeI crystallizes in the tetragonal P4_2/mmc space group. Pd(1) is bonded to four equivalent Te(1) and two equivalent I(1) atoms to form a mixture of edge and corner-sharing PdTe4I2 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.61 Å) and two longer (2.90 Å) Pd(1)-Te(1) bond lengths. Both Pd(1)-I(1) bond lengths are 2.74 Å. Te(1) is bonded in a distorted see-saw-like geometry to four equivalent Pd(1) atoms. I(1) is bonded in an L-shaped geometry to two equivalent Pd(1) atoms.

[CIF] data_TePdI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.757 _cell_length_b 7.978 _cell_length_c 7.978 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePdI _chemical_formula_sum 'Te4 Pd4 I4' _cell_volume 366.391 _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 Te Te0 1 0.000 0.210 0.000 1.0 Te Te1 1 0.500 0.000 0.210 1.0 Te Te2 1 0.500 0.000 0.790 1.0 Te Te3 1 0.000 0.790 0.000 1.0 Pd Pd4 1 0.000 0.000 0.250 1.0 Pd Pd5 1 0.500 0.750 0.000 1.0 Pd Pd6 1 0.500 0.250 0.000 1.0 Pd Pd7 1 0.000 0.000 0.750 1.0 I I8 1 0.000 0.236 0.500 1.0 I I9 1 0.500 0.500 0.236 1.0 I I10 1 0.500 0.500 0.764 1.0 I I11 1 0.000 0.764 0.500 1.0 [/CIF]

Mg3Fe2O5

P-1

triclinic

Mg3Fe2O5 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with six equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Mg site, Mg(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form MgO6 octahedra that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mg(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form FeO6 octahedra that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(2)Mg3Fe3 octahedra, corners with two equivalent O(1)Mg4Fe2 octahedra, corners with two equivalent O(3)Mg4Fe2 octahedra, edges with six equivalent O(2)Mg3Fe3 octahedra, and edges with six equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(2), and three equivalent Fe(1) atoms to form OMg3Fe3 octahedra that share a cornercorner with one O(1)Mg4Fe2 octahedra, corners with two equivalent O(3)Mg4Fe2 octahedra, corners with three equivalent O(2)Mg3Fe3 octahedra, edges with three equivalent O(2)Mg3Fe3 octahedra, edges with three equivalent O(1)Mg4Fe2 octahedra, and edges with six equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Mg(1), three equivalent Mg(2), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share a cornercorner with one O(1)Mg4Fe2 octahedra, corners with two equivalent O(2)Mg3Fe3 octahedra, corners with three equivalent O(3)Mg4Fe2 octahedra, edges with three equivalent O(1)Mg4Fe2 octahedra, edges with three equivalent O(3)Mg4Fe2 octahedra, and edges with six equivalent O(2)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.

Mg3Fe2O5 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with six equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Mg(1)-O(1) bond lengths are 2.11 Å. Both Mg(1)-O(2) bond lengths are 2.12 Å. Both Mg(1)-O(3) bond lengths are 2.08 Å. In the second Mg site, Mg(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form MgO6 octahedra that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mg(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Mg(2)-O(1) bond length is 2.12 Å. There is one shorter (2.04 Å) and one longer (2.13 Å) Mg(2)-O(2) bond length. There are a spread of Mg(2)-O(3) bond distances ranging from 2.09-2.11 Å. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form FeO6 octahedra that share a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. The Fe(1)-O(1) bond length is 2.14 Å. There is one shorter (2.11 Å) and one longer (2.31 Å) Fe(1)-O(3) bond length. There are a spread of Fe(1)-O(2) bond distances ranging from 2.06-2.17 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(2)Mg3Fe3 octahedra, corners with two equivalent O(1)Mg4Fe2 octahedra, corners with two equivalent O(3)Mg4Fe2 octahedra, edges with six equivalent O(2)Mg3Fe3 octahedra, and edges with six equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Mg(1), two equivalent Mg(2), and three equivalent Fe(1) atoms to form OMg3Fe3 octahedra that share a cornercorner with one O(1)Mg4Fe2 octahedra, corners with two equivalent O(3)Mg4Fe2 octahedra, corners with three equivalent O(2)Mg3Fe3 octahedra, edges with three equivalent O(2)Mg3Fe3 octahedra, edges with three equivalent O(1)Mg4Fe2 octahedra, and edges with six equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Mg(1), three equivalent Mg(2), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share a cornercorner with one O(1)Mg4Fe2 octahedra, corners with two equivalent O(2)Mg3Fe3 octahedra, corners with three equivalent O(3)Mg4Fe2 octahedra, edges with three equivalent O(1)Mg4Fe2 octahedra, edges with three equivalent O(3)Mg4Fe2 octahedra, and edges with six equivalent O(2)Mg3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.

[CIF] data_Mg3Fe2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.215 _cell_length_b 5.108 _cell_length_c 5.139 _cell_angle_alpha 81.395 _cell_angle_beta 67.024 _cell_angle_gamma 68.155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Fe2O5 _chemical_formula_sum 'Mg3 Fe2 O5' _cell_volume 94.562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.781 0.575 0.783 1.0 Fe Fe1 1 0.616 0.224 0.618 1.0 Mg Mg2 1 0.199 0.400 0.200 1.0 Mg Mg3 1 0.995 0.999 0.003 1.0 Mg Mg4 1 0.403 0.801 0.397 1.0 O O5 1 0.698 0.400 0.201 1.0 O O6 1 0.265 0.615 0.808 1.0 O O7 1 0.132 0.185 0.594 1.0 O O8 1 0.488 0.007 0.007 1.0 O O9 1 0.908 0.793 0.395 1.0 [/CIF]

Na2H6TeSO10

Cc

monoclinic

Na2H6TeSO10 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted NaO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Te(1)O6 octahedra, and an edgeedge with one Na(2)O6 pentagonal pyramid. In the second Na site, Na(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(9) atom to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, and an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(8) and one O(9) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(10) and one O(3) atom. Te(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Na(2)O6 pentagonal pyramids and edges with two equivalent Na(1)O6 octahedra. S(1) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 pentagonal pyramids, and an edgeedge with one Na(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 52-65°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(2), one H(2), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one H(6), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Na(1), one H(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Na(1), one H(3), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one H(5), and one Te(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one H(4), and one Te(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one H(4), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Na(2), one H(5), one H(6), and one S(1) atom.

Na2H6TeSO10 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted NaO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Te(1)O6 octahedra, and an edgeedge with one Na(2)O6 pentagonal pyramid. The Na(1)-O(3) bond length is 2.50 Å. The Na(1)-O(4) bond length is 2.37 Å. The Na(1)-O(5) bond length is 2.45 Å. The Na(1)-O(6) bond length is 2.56 Å. The Na(1)-O(8) bond length is 2.36 Å. The Na(1)-O(9) bond length is 2.35 Å. In the second Na site, Na(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(9) atom to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, an edgeedge with one Na(1)O6 octahedra, and an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-42°. The Na(2)-O(1) bond length is 2.37 Å. The Na(2)-O(10) bond length is 2.60 Å. The Na(2)-O(2) bond length is 2.42 Å. The Na(2)-O(4) bond length is 2.36 Å. The Na(2)-O(7) bond length is 2.50 Å. The Na(2)-O(9) bond length is 2.70 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 1.00 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(8) and one O(9) atom. The H(4)-O(8) bond length is 1.02 Å. The H(4)-O(9) bond length is 1.63 Å. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. The H(5)-O(10) bond length is 1.66 Å. The H(5)-O(7) bond length is 1.01 Å. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(10) and one O(3) atom. The H(6)-O(10) bond length is 1.68 Å. The H(6)-O(3) bond length is 1.01 Å. Te(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Na(2)O6 pentagonal pyramids and edges with two equivalent Na(1)O6 octahedra. The Te(1)-O(2) bond length is 1.95 Å. The Te(1)-O(3) bond length is 1.97 Å. The Te(1)-O(5) bond length is 1.96 Å. The Te(1)-O(6) bond length is 1.97 Å. The Te(1)-O(7) bond length is 1.93 Å. The Te(1)-O(8) bond length is 1.94 Å. S(1) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Na(2)O6 pentagonal pyramids, and an edgeedge with one Na(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 52-65°. The S(1)-O(1) bond length is 1.49 Å. The S(1)-O(10) bond length is 1.52 Å. The S(1)-O(4) bond length is 1.48 Å. The S(1)-O(9) bond length is 1.50 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(2), one H(2), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one H(6), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Na(1), one H(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Na(1), one H(3), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one H(5), and one Te(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one H(4), and one Te(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one H(4), and one S(1) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Na(2), one H(5), one H(6), and one S(1) atom.

[CIF] data_Na2TeH6SO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.895 _cell_length_b 5.895 _cell_length_c 15.446 _cell_angle_alpha 87.697 _cell_angle_beta 87.697 _cell_angle_gamma 124.168 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TeH6SO10 _chemical_formula_sum 'Na4 Te2 H12 S2 O20' _cell_volume 442.435 _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 0.877 0.382 0.574 1.0 Na Na1 1 0.382 0.877 0.074 1.0 Na Na2 1 0.171 0.329 0.382 1.0 Na Na3 1 0.329 0.171 0.882 1.0 Te Te4 1 0.775 0.804 0.694 1.0 Te Te5 1 0.804 0.775 0.194 1.0 H H6 1 0.383 0.860 0.690 1.0 H H7 1 0.860 0.383 0.190 1.0 H H8 1 0.336 0.355 0.706 1.0 H H9 1 0.355 0.336 0.206 1.0 H H10 1 0.161 0.098 0.579 1.0 H H11 1 0.098 0.161 0.079 1.0 H H12 1 0.552 0.671 0.553 1.0 H H13 1 0.671 0.552 0.053 1.0 H H14 1 0.846 0.086 0.820 1.0 H H15 1 0.086 0.846 0.320 1.0 H H16 1 0.946 0.546 0.763 1.0 H H17 1 0.546 0.946 0.263 1.0 S S18 1 0.943 0.423 0.947 1.0 S S19 1 0.423 0.943 0.447 1.0 O O20 1 0.076 0.282 0.973 1.0 O O21 1 0.282 0.076 0.473 1.0 O O22 1 0.449 0.475 0.753 1.0 O O23 1 0.475 0.449 0.253 1.0 O O24 1 0.999 0.654 0.705 1.0 O O25 1 0.654 0.999 0.204 1.0 O O26 1 0.133 0.724 0.948 1.0 O O27 1 0.724 0.133 0.448 1.0 O O28 1 0.586 0.989 0.679 1.0 O O29 1 0.989 0.586 0.179 1.0 O O30 1 0.095 0.141 0.633 1.0 O O31 1 0.141 0.095 0.133 1.0 O O32 1 0.899 0.956 0.804 1.0 O O33 1 0.956 0.899 0.304 1.0 O O34 1 0.679 0.635 0.584 1.0 O O35 1 0.635 0.679 0.084 1.0 O O36 1 0.689 0.320 0.006 1.0 O O37 1 0.320 0.689 0.506 1.0 O O38 1 0.844 0.347 0.856 1.0 O O39 1 0.347 0.844 0.356 1.0 [/CIF]

ScB12

Fm-3m

cubic

ScB12 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. B(1) is bonded in a 7-coordinate geometry to two equivalent Sc(1) and five equivalent B(1) atoms.

ScB12 crystallizes in the cubic Fm-3m space group. Sc(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. All Sc(1)-B(1) bond lengths are 2.75 Å. B(1) is bonded in a 7-coordinate geometry to two equivalent Sc(1) and five equivalent B(1) atoms. There is one shorter (1.69 Å) and four longer (1.77 Å) B(1)-B(1) bond lengths.

[CIF] data_ScB12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.235 _cell_length_b 5.235 _cell_length_c 5.235 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScB12 _chemical_formula_sum 'Sc1 B12' _cell_volume 101.475 _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 Sc Sc0 1 0.000 0.000 0.000 1.0 B B1 1 0.161 0.500 0.500 1.0 B B2 1 0.839 0.500 0.500 1.0 B B3 1 0.500 0.500 0.839 1.0 B B4 1 0.839 0.161 0.500 1.0 B B5 1 0.500 0.839 0.161 1.0 B B6 1 0.500 0.161 0.839 1.0 B B7 1 0.500 0.839 0.500 1.0 B B8 1 0.839 0.500 0.161 1.0 B B9 1 0.161 0.839 0.500 1.0 B B10 1 0.500 0.161 0.500 1.0 B B11 1 0.161 0.500 0.839 1.0 B B12 1 0.500 0.500 0.161 1.0 [/CIF]

Zr3N2O3

Cmc2_1

orthorhombic

Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one O(1), one O(2), and one O(3) atom. In the third Zr site, Zr(3) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share a cornercorner with one N(2)Zr4 tetrahedra, a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 trigonal pyramids, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted OZr4 tetrahedra that share a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids.

Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. The Zr(1)-N(1) bond length is 2.07 Å. The Zr(1)-N(2) bond length is 2.27 Å. The Zr(1)-O(1) bond length is 2.17 Å. The Zr(1)-O(3) bond length is 2.28 Å. Both Zr(1)-O(2) bond lengths are 2.11 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one O(1), one O(2), and one O(3) atom. The Zr(2)-N(1) bond length is 2.07 Å. Both Zr(2)-N(2) bond lengths are 2.16 Å. The Zr(2)-O(1) bond length is 2.07 Å. The Zr(2)-O(2) bond length is 2.37 Å. The Zr(2)-O(3) bond length is 2.53 Å. In the third Zr site, Zr(3) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. The Zr(3)-N(1) bond length is 2.12 Å. The Zr(3)-N(2) bond length is 2.22 Å. The Zr(3)-O(1) bond length is 2.10 Å. The Zr(3)-O(2) bond length is 2.28 Å. Both Zr(3)-O(3) bond lengths are 2.15 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share a cornercorner with one N(2)Zr4 tetrahedra, a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 trigonal pyramids, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted OZr4 tetrahedra that share a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra, a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids.

[CIF] data_Zr3N2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.777 _cell_length_b 5.777 _cell_length_c 10.892 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 139.385 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3N2O3 _chemical_formula_sum 'Zr6 N4 O6' _cell_volume 236.665 _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 0.136 0.864 0.940 1.0 Zr Zr1 1 0.136 0.864 0.554 1.0 Zr Zr2 1 0.186 0.814 0.249 1.0 Zr Zr3 1 0.814 0.186 0.749 1.0 Zr Zr4 1 0.864 0.136 0.054 1.0 Zr Zr5 1 0.864 0.136 0.440 1.0 N N6 1 0.047 0.953 0.385 1.0 N N7 1 0.705 0.295 0.576 1.0 N N8 1 0.295 0.705 0.076 1.0 N N9 1 0.953 0.047 0.885 1.0 O O10 1 0.045 0.955 0.117 1.0 O O11 1 0.693 0.307 0.920 1.0 O O12 1 0.756 0.244 0.260 1.0 O O13 1 0.244 0.756 0.760 1.0 O O14 1 0.307 0.693 0.420 1.0 O O15 1 0.955 0.045 0.617 1.0 [/CIF]

RbNaMg6

Amm2

orthorhombic

RbNaMg6 crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form a mixture of face and corner-sharing RbNa2Mg10 cuboctahedra. Na(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Rb(1), two equivalent Na(1), one Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Rb(1), two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(4) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Rb(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms.

RbNaMg6 crystallizes in the orthorhombic Amm2 space group. Rb(1) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form a mixture of face and corner-sharing RbNa2Mg10 cuboctahedra. Both Rb(1)-Na(1) bond lengths are 3.39 Å. Both Rb(1)-Mg(4) bond lengths are 3.58 Å. All Rb(1)-Mg(1) bond lengths are 3.58 Å. There are two shorter (3.47 Å) and two longer (3.54 Å) Rb(1)-Mg(3) bond lengths. Na(1) is bonded in a 10-coordinate geometry to two equivalent Rb(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms. Both Na(1)-Mg(2) bond lengths are 3.58 Å. There are two shorter (3.21 Å) and two longer (3.79 Å) Na(1)-Mg(1) bond lengths. All Na(1)-Mg(3) bond lengths are 3.44 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Rb(1), two equivalent Na(1), one Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. The Mg(1)-Mg(1) bond length is 3.16 Å. There is one shorter (3.51 Å) and one longer (3.52 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.28 Å. Both Mg(1)-Mg(4) bond lengths are 3.33 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. Both Mg(2)-Mg(4) bond lengths are 3.40 Å. All Mg(2)-Mg(3) bond lengths are 3.39 Å. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Rb(1), two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(4) atoms. There is one shorter (3.44 Å) and one longer (3.57 Å) Mg(3)-Mg(4) bond length. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Rb(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms.

[CIF] data_RbNaMg6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.436 _cell_length_b 7.007 _cell_length_c 7.007 _cell_angle_alpha 118.583 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNaMg6 _chemical_formula_sum 'Rb1 Na1 Mg6' _cell_volume 234.351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 1.000 0.706 0.852 1.0 Mg Mg1 1 1.000 0.148 0.294 1.0 Mg Mg2 1 0.000 0.667 0.333 1.0 Mg Mg3 1 0.500 0.817 0.662 1.0 Mg Mg4 1 0.500 0.338 0.183 1.0 Mg Mg5 1 0.500 0.837 0.163 1.0 Na Na6 1 0.000 0.159 0.841 1.0 Rb Rb7 1 0.500 0.327 0.673 1.0 [/CIF]

Fe7Ni5P4

P1

triclinic

Fe7Ni5P4 crystallizes in the triclinic P1 space group. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Ni(2), one Ni(3), one Ni(4), two equivalent Ni(1), one P(1), and one P(3) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(3), one Ni(4), two equivalent Ni(2), one P(2), and one P(4) atom. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(2), one Ni(4), two equivalent Ni(3), one P(2), and one P(3) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), two equivalent Ni(4), one P(1), and one P(4) atom. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one P(3), one P(4), and two equivalent P(2) atoms. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(3), one Ni(4), one P(1), one P(2), and two equivalent P(3) atoms. In the seventh Fe site, Fe(7) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), one Ni(4), one P(1), one P(2), and two equivalent P(4) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 13-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), one Fe(5), one Fe(6), two equivalent Fe(1), one Ni(5), two equivalent Ni(2), one P(1), one P(2), and one P(3) atom. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(3), one Fe(4), one Fe(5), one Fe(7), two equivalent Fe(2), one Ni(5), two equivalent Ni(1), one P(1), one P(2), and one P(4) atom. In the third Ni site, Ni(3) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), one Fe(7), two equivalent Fe(3), two equivalent Ni(4), one P(2), one P(3), and one P(4) atom. In the fourth Ni site, Ni(4) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(6), one Fe(7), two equivalent Fe(4), one Ni(5), two equivalent Ni(3), one P(1), one P(3), and one P(4) atom. In the fifth Ni site, Ni(5) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(4), one P(3), one P(4), and two equivalent P(1) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(4), one Fe(6), one Fe(7), one Ni(1), one Ni(2), one Ni(4), and two equivalent Ni(5) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(3), one Fe(6), one Fe(7), two equivalent Fe(5), one Ni(1), one Ni(2), and one Ni(3) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(3), one Fe(5), two equivalent Fe(6), one Ni(1), one Ni(3), one Ni(4), and one Ni(5) atom. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(4), one Fe(5), two equivalent Fe(7), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom.

Fe7Ni5P4 crystallizes in the triclinic P1 space group. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Ni(2), one Ni(3), one Ni(4), two equivalent Ni(1), one P(1), and one P(3) atom. The Fe(1)-Ni(2) bond length is 2.76 Å. The Fe(1)-Ni(3) bond length is 2.71 Å. The Fe(1)-Ni(4) bond length is 2.82 Å. There is one shorter (2.48 Å) and one longer (2.64 Å) Fe(1)-Ni(1) bond length. The Fe(1)-P(1) bond length is 2.32 Å. The Fe(1)-P(3) bond length is 2.34 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(3), one Ni(4), two equivalent Ni(2), one P(2), and one P(4) atom. The Fe(2)-Ni(1) bond length is 2.75 Å. The Fe(2)-Ni(3) bond length is 2.82 Å. The Fe(2)-Ni(4) bond length is 2.74 Å. There is one shorter (2.50 Å) and one longer (2.62 Å) Fe(2)-Ni(2) bond length. The Fe(2)-P(2) bond length is 2.29 Å. The Fe(2)-P(4) bond length is 2.37 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(2), one Ni(4), two equivalent Ni(3), one P(2), and one P(3) atom. The Fe(3)-Ni(1) bond length is 2.83 Å. The Fe(3)-Ni(2) bond length is 2.73 Å. The Fe(3)-Ni(4) bond length is 2.75 Å. There is one shorter (2.49 Å) and one longer (2.63 Å) Fe(3)-Ni(3) bond length. The Fe(3)-P(2) bond length is 2.37 Å. The Fe(3)-P(3) bond length is 2.29 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), two equivalent Ni(4), one P(1), and one P(4) atom. The Fe(4)-Ni(1) bond length is 2.74 Å. The Fe(4)-Ni(2) bond length is 2.79 Å. The Fe(4)-Ni(3) bond length is 2.75 Å. There is one shorter (2.51 Å) and one longer (2.62 Å) Fe(4)-Ni(4) bond length. The Fe(4)-P(1) bond length is 2.37 Å. The Fe(4)-P(4) bond length is 2.29 Å. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one P(3), one P(4), and two equivalent P(2) atoms. The Fe(5)-Ni(1) bond length is 2.56 Å. The Fe(5)-Ni(2) bond length is 2.62 Å. The Fe(5)-Ni(3) bond length is 2.54 Å. The Fe(5)-P(3) bond length is 2.30 Å. The Fe(5)-P(4) bond length is 2.30 Å. There is one shorter (2.27 Å) and one longer (2.30 Å) Fe(5)-P(2) bond length. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(3), one Ni(4), one P(1), one P(2), and two equivalent P(3) atoms. The Fe(6)-Ni(1) bond length is 2.54 Å. The Fe(6)-Ni(3) bond length is 2.60 Å. The Fe(6)-Ni(4) bond length is 2.56 Å. The Fe(6)-P(1) bond length is 2.31 Å. The Fe(6)-P(2) bond length is 2.29 Å. There is one shorter (2.28 Å) and one longer (2.30 Å) Fe(6)-P(3) bond length. In the seventh Fe site, Fe(7) is bonded in a 4-coordinate geometry to one Ni(2), one Ni(3), one Ni(4), one P(1), one P(2), and two equivalent P(4) atoms. The Fe(7)-Ni(2) bond length is 2.54 Å. The Fe(7)-Ni(3) bond length is 2.54 Å. The Fe(7)-Ni(4) bond length is 2.64 Å. The Fe(7)-P(1) bond length is 2.33 Å. The Fe(7)-P(2) bond length is 2.29 Å. There is one shorter (2.27 Å) and one longer (2.31 Å) Fe(7)-P(4) bond length. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 13-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), one Fe(5), one Fe(6), two equivalent Fe(1), one Ni(5), two equivalent Ni(2), one P(1), one P(2), and one P(3) atom. The Ni(1)-Ni(5) bond length is 2.62 Å. There is one shorter (2.64 Å) and one longer (2.70 Å) Ni(1)-Ni(2) bond length. The Ni(1)-P(1) bond length is 2.20 Å. The Ni(1)-P(2) bond length is 2.38 Å. The Ni(1)-P(3) bond length is 2.30 Å. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(3), one Fe(4), one Fe(5), one Fe(7), two equivalent Fe(2), one Ni(5), two equivalent Ni(1), one P(1), one P(2), and one P(4) atom. The Ni(2)-Ni(5) bond length is 2.55 Å. The Ni(2)-P(1) bond length is 2.36 Å. The Ni(2)-P(2) bond length is 2.24 Å. The Ni(2)-P(4) bond length is 2.31 Å. In the third Ni site, Ni(3) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), one Fe(7), two equivalent Fe(3), two equivalent Ni(4), one P(2), one P(3), and one P(4) atom. There is one shorter (2.66 Å) and one longer (2.69 Å) Ni(3)-Ni(4) bond length. The Ni(3)-P(2) bond length is 2.33 Å. The Ni(3)-P(3) bond length is 2.23 Å. The Ni(3)-P(4) bond length is 2.39 Å. In the fourth Ni site, Ni(4) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(6), one Fe(7), two equivalent Fe(4), one Ni(5), two equivalent Ni(3), one P(1), one P(3), and one P(4) atom. The Ni(4)-Ni(5) bond length is 2.52 Å. The Ni(4)-P(1) bond length is 2.28 Å. The Ni(4)-P(3) bond length is 2.37 Å. The Ni(4)-P(4) bond length is 2.21 Å. In the fifth Ni site, Ni(5) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(4), one P(3), one P(4), and two equivalent P(1) atoms. The Ni(5)-P(3) bond length is 2.33 Å. The Ni(5)-P(4) bond length is 2.31 Å. There is one shorter (2.29 Å) and one longer (2.30 Å) Ni(5)-P(1) bond length. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(4), one Fe(6), one Fe(7), one Ni(1), one Ni(2), one Ni(4), and two equivalent Ni(5) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(3), one Fe(6), one Fe(7), two equivalent Fe(5), one Ni(1), one Ni(2), and one Ni(3) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(3), one Fe(5), two equivalent Fe(6), one Ni(1), one Ni(3), one Ni(4), and one Ni(5) atom. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Fe(2), one Fe(4), one Fe(5), two equivalent Fe(7), one Ni(2), one Ni(3), one Ni(4), and one Ni(5) atom.

[CIF] data_Fe7Ni5P4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.392 _cell_length_b 6.703 _cell_length_c 6.718 _cell_angle_alpha 84.182 _cell_angle_beta 71.409 _cell_angle_gamma 71.613 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe7Ni5P4 _chemical_formula_sum 'Fe7 Ni5 P4' _cell_volume 177.895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.697 0.968 0.184 1.0 Fe Fe1 1 0.845 0.030 0.815 1.0 Fe Fe2 1 0.341 0.815 0.969 1.0 Fe Fe3 1 0.125 0.183 0.026 1.0 Fe Fe4 1 0.378 0.668 0.607 1.0 Fe Fe5 1 0.011 0.605 0.331 1.0 Fe Fe6 1 0.949 0.395 0.670 1.0 Ni Ni7 1 0.082 0.954 0.390 1.0 Ni Ni8 1 0.421 0.049 0.609 1.0 Ni Ni9 1 0.965 0.609 0.955 1.0 Ni Ni10 1 0.528 0.390 0.051 1.0 Ni Ni11 1 0.660 0.331 0.394 1.0 P P12 1 0.228 0.244 0.337 1.0 P P13 1 0.807 0.754 0.659 1.0 P P14 1 0.527 0.665 0.247 1.0 P P15 1 0.438 0.340 0.756 1.0 [/CIF]

Li5In4

P-3m1

trigonal

Li5In4 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing LiIn4 tetrahedra. In the second Li site, Li(2) is bonded in a distorted linear geometry to two equivalent In(1) atoms. In the third Li site, Li(3) is bonded to one In(2) and three equivalent In(1) atoms to form distorted corner-sharing LiIn4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Li(2) and three equivalent Li(3) atoms to form distorted corner-sharing InLi4 tetrahedra. In the second In site, In(2) is bonded in a 5-coordinate geometry to one Li(3) and four equivalent Li(1) atoms.

Li5In4 crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing LiIn4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.89 Å) Li(1)-In(2) bond length. In the second Li site, Li(2) is bonded in a distorted linear geometry to two equivalent In(1) atoms. Both Li(2)-In(1) bond lengths are 2.94 Å. In the third Li site, Li(3) is bonded to one In(2) and three equivalent In(1) atoms to form distorted corner-sharing LiIn4 tetrahedra. The Li(3)-In(2) bond length is 3.01 Å. All Li(3)-In(1) bond lengths are 2.94 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Li(2) and three equivalent Li(3) atoms to form distorted corner-sharing InLi4 tetrahedra. In the second In site, In(2) is bonded in a 5-coordinate geometry to one Li(3) and four equivalent Li(1) atoms.

[CIF] data_Li5In4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.747 _cell_length_b 4.746 _cell_length_c 8.843 _cell_angle_alpha 89.997 _cell_angle_beta 90.008 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5In4 _chemical_formula_sum 'Li5 In4' _cell_volume 172.532 _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 0.334 0.667 0.621 1.0 Li Li1 1 0.666 0.333 0.379 1.0 Li Li2 1 0.000 0.000 0.500 1.0 Li Li3 1 0.333 0.667 0.953 1.0 Li Li4 1 0.667 0.333 0.047 1.0 In In5 1 1.000 1.000 0.168 1.0 In In6 1 0.000 0.000 0.832 1.0 In In7 1 0.333 0.667 0.294 1.0 In In8 1 0.667 0.333 0.706 1.0 [/CIF]

HfIr2Zn

Fm-3m

cubic

HfIr2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to four equivalent Hf(1) and four equivalent Zn(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms.

HfIr2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms. All Hf(1)-Ir(1) bond lengths are 2.71 Å. Ir(1) is bonded in a body-centered cubic geometry to four equivalent Hf(1) and four equivalent Zn(1) atoms. All Ir(1)-Zn(1) bond lengths are 2.71 Å. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Ir(1) atoms.

[CIF] data_HfZnIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.431 _cell_length_b 4.431 _cell_length_c 4.431 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnIr2 _chemical_formula_sum 'Hf1 Zn1 Ir2' _cell_volume 61.536 _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 Hf Hf0 1 0.250 0.250 0.250 1.0 Zn Zn1 1 0.750 0.750 0.750 1.0 Ir Ir2 1 1.000 1.000 1.000 1.0 Ir Ir3 1 0.500 0.500 0.500 1.0 [/CIF]

ScC

P6_3/mmc

hexagonal

ScC crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to five equivalent C(1) atoms to form a mixture of corner and edge-sharing ScC5 trigonal bipyramids. C(1) is bonded to five equivalent Sc(1) atoms to form a mixture of corner and edge-sharing CSc5 trigonal bipyramids.

ScC crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to five equivalent C(1) atoms to form a mixture of corner and edge-sharing ScC5 trigonal bipyramids. All Sc(1)-C(1) bond lengths are 2.29 Å. C(1) is bonded to five equivalent Sc(1) atoms to form a mixture of corner and edge-sharing CSc5 trigonal bipyramids.

[CIF] data_ScC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.959 _cell_length_b 3.959 _cell_length_c 4.578 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScC _chemical_formula_sum 'Sc2 C2' _cell_volume 62.137 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.667 0.333 0.250 1.0 Sc Sc1 1 0.333 0.667 0.750 1.0 C C2 1 0.667 0.333 0.750 1.0 C C3 1 0.333 0.667 0.250 1.0 [/CIF]

VH2

Fm-3m

cubic

VH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. V(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. H(1) is bonded to four equivalent V(1) atoms to form a mixture of corner and edge-sharing HV4 tetrahedra.

VH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. V(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. All V(1)-H(1) bond lengths are 1.82 Å. H(1) is bonded to four equivalent V(1) atoms to form a mixture of corner and edge-sharing HV4 tetrahedra.

[CIF] data_VH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.966 _cell_length_b 2.966 _cell_length_c 2.966 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VH2 _chemical_formula_sum 'V1 H2' _cell_volume 18.458 _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 V V0 1 0.000 0.000 0.000 1.0 H H1 1 0.750 0.750 0.750 1.0 H H2 1 0.250 0.250 0.250 1.0 [/CIF]

Na8Fe6P6(O8F3)3

C2/m

monoclinic

Na8Fe6P6(O8F3)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(5), one F(2), one F(4), and one F(5) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(4), one F(1), and two equivalent F(3) atoms. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one F(1), one F(4), and one F(5) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(6), one F(1), and one F(3) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(3)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), one F(2), and one F(4) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), one F(1), and one F(5) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(2)O4F2 octahedra, and corners with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(3), 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(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one P(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted square pyramidal geometry to one Na(2), two equivalent Na(3), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Na(2) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), and one Fe(3) atom.

Na8Fe6P6(O8F3)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(5), one F(2), one F(4), and one F(5) atom. Both Na(1)-O(1) bond lengths are 2.42 Å. Both Na(1)-O(5) bond lengths are 2.44 Å. The Na(1)-F(2) bond length is 2.36 Å. The Na(1)-F(4) bond length is 2.51 Å. The Na(1)-F(5) bond length is 2.54 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(4), one F(1), and two equivalent F(3) atoms. Both Na(2)-O(2) bond lengths are 2.59 Å. Both Na(2)-O(4) bond lengths are 2.58 Å. The Na(2)-F(1) bond length is 2.64 Å. Both Na(2)-F(3) bond lengths are 2.41 Å. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one F(1), one F(4), and one F(5) atom. The Na(3)-O(2) bond length is 2.65 Å. The Na(3)-O(3) bond length is 2.39 Å. The Na(3)-O(4) bond length is 2.69 Å. The Na(3)-O(6) bond length is 2.39 Å. The Na(3)-F(1) bond length is 2.57 Å. The Na(3)-F(4) bond length is 2.49 Å. The Na(3)-F(5) bond length is 2.52 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(6), one F(1), and one F(3) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(3)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. Both Fe(1)-O(2) bond lengths are 2.07 Å. Both Fe(1)-O(6) bond lengths are 2.01 Å. The Fe(1)-F(1) bond length is 2.03 Å. The Fe(1)-F(3) bond length is 1.90 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), one F(2), and one F(4) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. Both Fe(2)-O(1) bond lengths are 2.01 Å. Both Fe(2)-O(5) bond lengths are 2.01 Å. The Fe(2)-F(2) bond length is 2.04 Å. The Fe(2)-F(4) bond length is 1.96 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), one F(1), and one F(5) atom to form FeO4F2 octahedra that share a cornercorner with one Fe(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. Both Fe(3)-O(3) bond lengths are 2.00 Å. Both Fe(3)-O(4) bond lengths are 2.04 Å. The Fe(3)-F(1) bond length is 2.04 Å. The Fe(3)-F(5) bond length is 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O4F2 octahedra, a cornercorner with one Fe(2)O4F2 octahedra, and corners with two equivalent Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. Both P(2)-O(2) bond lengths are 1.55 Å. Both P(2)-O(5) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Fe(3), 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(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one P(1) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted square pyramidal geometry to one Na(2), two equivalent Na(3), one Fe(1), and one Fe(3) atom. In the second F site, F(2) is bonded in a square co-planar geometry to two equivalent Na(1) and two equivalent Fe(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Na(2) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(3), and one Fe(3) atom.

[CIF] data_Na8Fe6P6(O8F3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.608 _cell_length_b 11.608 _cell_length_c 7.092 _cell_angle_alpha 81.073 _cell_angle_beta 81.073 _cell_angle_gamma 46.501 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na8Fe6P6(O8F3)3 _chemical_formula_sum 'Na8 Fe6 P6 O24 F9' _cell_volume 683.197 _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 0.085 0.085 0.174 1.0 Na Na1 1 0.432 0.432 0.861 1.0 Na Na2 1 0.568 0.568 0.139 1.0 Na Na3 1 0.915 0.915 0.826 1.0 Na Na4 1 0.047 0.604 0.647 1.0 Na Na5 1 0.396 0.953 0.353 1.0 Na Na6 1 0.604 0.047 0.647 1.0 Na Na7 1 0.953 0.396 0.353 1.0 Fe Fe8 1 0.605 0.605 0.585 1.0 Fe Fe9 1 0.937 0.937 0.250 1.0 Fe Fe10 1 0.270 0.270 0.917 1.0 Fe Fe11 1 0.063 0.063 0.750 1.0 Fe Fe12 1 0.395 0.395 0.415 1.0 Fe Fe13 1 0.730 0.730 0.083 1.0 P P14 1 0.917 0.417 0.836 1.0 P P15 1 0.248 0.752 0.500 1.0 P P16 1 0.583 0.083 0.164 1.0 P P17 1 0.752 0.248 0.500 1.0 P P18 1 0.083 0.583 0.164 1.0 P P19 1 0.417 0.917 0.836 1.0 O O20 1 0.961 0.256 0.887 1.0 O O21 1 0.282 0.596 0.554 1.0 O O22 1 0.611 0.931 0.211 1.0 O O23 1 0.820 0.516 0.014 1.0 O O24 1 0.154 0.853 0.676 1.0 O O25 1 0.497 0.179 0.344 1.0 O O26 1 0.853 0.154 0.676 1.0 O O27 1 0.179 0.497 0.344 1.0 O O28 1 0.516 0.820 0.014 1.0 O O29 1 0.596 0.282 0.554 1.0 O O30 1 0.931 0.611 0.211 1.0 O O31 1 0.256 0.961 0.887 1.0 O O32 1 0.718 0.404 0.446 1.0 O O33 1 0.039 0.744 0.113 1.0 O O34 1 0.389 0.069 0.789 1.0 O O35 1 0.846 0.147 0.324 1.0 O O36 1 0.180 0.484 0.986 1.0 O O37 1 0.503 0.821 0.656 1.0 O O38 1 0.821 0.503 0.656 1.0 O O39 1 0.147 0.846 0.324 1.0 O O40 1 0.484 0.180 0.986 1.0 O O41 1 0.069 0.389 0.789 1.0 O O42 1 0.404 0.718 0.446 1.0 O O43 1 0.744 0.039 0.113 1.0 F F44 1 0.665 0.665 0.329 1.0 F F45 1 0.000 0.000 0.000 1.0 F F46 1 0.335 0.335 0.671 1.0 F F47 1 0.546 0.546 0.817 1.0 F F48 1 0.882 0.882 0.502 1.0 F F49 1 0.205 0.205 0.148 1.0 F F50 1 0.118 0.118 0.498 1.0 F F51 1 0.454 0.454 0.183 1.0 F F52 1 0.795 0.795 0.852 1.0 [/CIF]

Li6Ti3Cr(PO4)6

P1

triclinic

Li6Ti3Cr(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 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form TiO6 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 Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 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 Ti site, Ti(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form TiO6 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. Cr(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form distorted CrO6 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(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-50°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ti(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one Cr(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Cr(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(6), one Cr(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ti(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Cr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), one Ti(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Ti(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Cr(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Li(5), one Ti(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom.

Li6Ti3Cr(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 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. The Li(1)-O(11) bond length is 2.24 Å. The Li(1)-O(14) bond length is 2.29 Å. The Li(1)-O(18) bond length is 2.50 Å. The Li(1)-O(22) bond length is 2.46 Å. The Li(1)-O(3) bond length is 2.23 Å. The Li(1)-O(7) bond length is 2.05 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. The Li(2)-O(14) bond length is 2.08 Å. The Li(2)-O(19) bond length is 2.32 Å. The Li(2)-O(3) bond length is 2.44 Å. The Li(2)-O(4) bond length is 2.36 Å. The Li(2)-O(8) bond length is 2.57 Å. The Li(2)-O(9) bond length is 2.08 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. The Li(3)-O(16) bond length is 2.39 Å. The Li(3)-O(17) bond length is 2.37 Å. The Li(3)-O(20) bond length is 2.57 Å. The Li(3)-O(5) bond length is 2.13 Å. The Li(3)-O(8) bond length is 2.21 Å. The Li(3)-O(9) bond length is 2.26 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. The Li(4)-O(11) bond length is 2.10 Å. The Li(4)-O(16) bond length is 2.18 Å. The Li(4)-O(17) bond length is 2.63 Å. The Li(4)-O(21) bond length is 2.66 Å. The Li(4)-O(22) bond length is 2.50 Å. The Li(4)-O(6) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(20), one O(22), and one O(23) atom. The Li(5)-O(13) bond length is 2.04 Å. The Li(5)-O(16) bond length is 2.64 Å. The Li(5)-O(18) bond length is 2.49 Å. The Li(5)-O(20) bond length is 2.17 Å. The Li(5)-O(22) bond length is 2.12 Å. The Li(5)-O(23) bond length is 2.61 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. The Li(6)-O(11) bond length is 2.48 Å. The Li(6)-O(15) bond length is 2.14 Å. The Li(6)-O(17) bond length is 2.21 Å. The Li(6)-O(18) bond length is 2.05 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form TiO6 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 Ti(1)-O(10) bond length is 1.93 Å. The Ti(1)-O(12) bond length is 1.96 Å. The Ti(1)-O(14) bond length is 2.07 Å. The Ti(1)-O(19) bond length is 2.04 Å. The Ti(1)-O(3) bond length is 2.04 Å. The Ti(1)-O(7) bond length is 2.03 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 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 Ti(2)-O(1) bond length is 1.92 Å. The Ti(2)-O(2) bond length is 1.91 Å. The Ti(2)-O(4) bond length is 1.99 Å. The Ti(2)-O(5) bond length is 1.99 Å. The Ti(2)-O(8) bond length is 2.01 Å. The Ti(2)-O(9) bond length is 2.05 Å. In the third Ti site, Ti(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form TiO6 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 Ti(3)-O(16) bond length is 2.10 Å. The Ti(3)-O(17) bond length is 2.15 Å. The Ti(3)-O(20) bond length is 2.12 Å. The Ti(3)-O(21) bond length is 1.99 Å. The Ti(3)-O(23) bond length is 2.00 Å. The Ti(3)-O(24) bond length is 1.97 Å. Cr(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form distorted CrO6 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 Cr(1)-O(11) bond length is 2.33 Å. The Cr(1)-O(13) bond length is 2.16 Å. The Cr(1)-O(15) bond length is 2.03 Å. The Cr(1)-O(18) bond length is 2.22 Å. The Cr(1)-O(22) bond length is 2.10 Å. The Cr(1)-O(6) bond length is 2.09 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. The P(1)-O(24) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) 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(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. The P(2)-O(13) bond length is 1.52 Å. The P(2)-O(21) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. The P(3)-O(14) bond length is 1.57 Å. The P(3)-O(15) bond length is 1.53 Å. The P(3)-O(23) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-50°. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(11) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.57 Å. The P(4)-O(2) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-45°. The P(5)-O(12) bond length is 1.54 Å. The P(5)-O(17) bond length is 1.57 Å. The P(5)-O(18) bond length is 1.55 Å. The P(5)-O(4) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(2)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, and a cornercorner with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. The P(6)-O(1) bond length is 1.54 Å. The P(6)-O(19) bond length is 1.55 Å. The P(6)-O(20) bond length is 1.56 Å. The P(6)-O(22) bond length is 1.56 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ti(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one Cr(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Cr(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(6), one Cr(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ti(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ti(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Cr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), one Ti(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Ti(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Cr(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Li(5), one Ti(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom.

[CIF] data_Li6Ti3Cr(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.577 _cell_length_b 8.608 _cell_length_c 8.672 _cell_angle_alpha 62.057 _cell_angle_beta 62.154 _cell_angle_gamma 62.827 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Ti3Cr(PO4)6 _chemical_formula_sum 'Li6 Ti3 Cr1 P6 O24' _cell_volume 476.389 _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 0.004 0.974 0.005 1.0 Li Li1 1 0.849 0.248 0.655 1.0 Li Li2 1 0.492 0.527 0.505 1.0 Li Li3 1 0.165 0.768 0.338 1.0 Li Li4 1 0.769 0.342 0.163 1.0 Li Li5 1 0.334 0.164 0.775 1.0 Ti Ti6 1 0.855 0.853 0.864 1.0 Ti Ti7 1 0.640 0.646 0.645 1.0 Ti Ti8 1 0.350 0.353 0.350 1.0 Cr Cr9 1 0.146 0.147 0.154 1.0 P P10 1 0.249 0.944 0.553 1.0 P P11 1 0.940 0.555 0.250 1.0 P P12 1 0.549 0.248 0.950 1.0 P P13 1 0.459 0.744 0.041 1.0 P P14 1 0.040 0.459 0.747 1.0 P P15 1 0.748 0.046 0.463 1.0 O O16 1 0.694 0.878 0.510 1.0 O O17 1 0.512 0.675 0.883 1.0 O O18 1 0.079 0.948 0.733 1.0 O O19 1 0.883 0.487 0.687 1.0 O O20 1 0.405 0.758 0.587 1.0 O O21 1 0.202 0.955 0.397 1.0 O O22 1 0.927 0.745 0.093 1.0 O O23 1 0.760 0.568 0.420 1.0 O O24 1 0.579 0.404 0.757 1.0 O O25 1 0.618 0.807 0.004 1.0 O O26 1 0.270 0.895 0.053 1.0 O O27 1 0.997 0.627 0.798 1.0 O O28 1 0.950 0.407 0.193 1.0 O O29 1 0.741 0.094 0.927 1.0 O O30 1 0.391 0.193 0.973 1.0 O O31 1 0.438 0.587 0.233 1.0 O O32 1 0.231 0.441 0.587 1.0 O O33 1 0.059 0.273 0.906 1.0 O O34 1 0.798 0.024 0.623 1.0 O O35 1 0.588 0.231 0.434 1.0 O O36 1 0.111 0.508 0.301 1.0 O O37 1 0.909 0.061 0.276 1.0 O O38 1 0.514 0.304 0.111 1.0 O O39 1 0.305 0.112 0.507 1.0 [/CIF]

ErNiBC

P4/nmm

tetragonal

ErNiBC crystallizes in the tetragonal P4/nmm space group. Er(1) is bonded to five equivalent C(1) atoms to form a mixture of corner and edge-sharing ErC5 square pyramids. Ni(1) is bonded to four equivalent B(1) atoms to form NiB4 tetrahedra that share corners with four equivalent C(1)Er5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. C(1) is bonded to five equivalent Er(1) and one B(1) atom to form distorted CEr5B octahedra that share corners with four equivalent C(1)Er5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Er5B octahedra. The corner-sharing octahedral tilt angles are 4°.

ErNiBC crystallizes in the tetragonal P4/nmm space group. Er(1) is bonded to five equivalent C(1) atoms to form a mixture of corner and edge-sharing ErC5 square pyramids. There is one shorter (2.40 Å) and four longer (2.51 Å) Er(1)-C(1) bond lengths. Ni(1) is bonded to four equivalent B(1) atoms to form NiB4 tetrahedra that share corners with four equivalent C(1)Er5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni(1)-B(1) bond lengths are 2.10 Å. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. The B(1)-C(1) bond length is 1.50 Å. C(1) is bonded to five equivalent Er(1) and one B(1) atom to form distorted CEr5B octahedra that share corners with four equivalent C(1)Er5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Er5B octahedra. The corner-sharing octahedral tilt angles are 4°.

[CIF] data_ErNiBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.547 _cell_length_b 3.547 _cell_length_c 7.559 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErNiBC _chemical_formula_sum 'Er2 Ni2 B2 C2' _cell_volume 95.131 _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 Er Er0 1 0.000 0.500 0.836 1.0 Er Er1 1 0.500 0.000 0.164 1.0 Ni Ni2 1 0.000 0.000 0.500 1.0 Ni Ni3 1 0.500 0.500 0.500 1.0 B B4 1 0.500 0.000 0.649 1.0 B B5 1 0.000 0.500 0.351 1.0 C C6 1 0.500 0.000 0.847 1.0 C C7 1 0.000 0.500 0.153 1.0 [/CIF]

DyNi2Ge2

I4/mmm

tetragonal

DyNi2Ge2 crystallizes in the tetragonal I4/mmm space group. Dy(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Ge(1) atoms. Ni(1) is bonded in a 4-coordinate geometry to four equivalent Dy(1) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Dy(1), four equivalent Ni(1), and one Ge(1) atom.

DyNi2Ge2 crystallizes in the tetragonal I4/mmm space group. Dy(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Ge(1) atoms. All Dy(1)-Ni(1) bond lengths are 3.15 Å. All Dy(1)-Ge(1) bond lengths are 3.11 Å. Ni(1) is bonded in a 4-coordinate geometry to four equivalent Dy(1) and four equivalent Ge(1) atoms. All Ni(1)-Ge(1) bond lengths are 2.33 Å. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Dy(1), four equivalent Ni(1), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.50 Å.

[CIF] data_Dy(NiGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.036 _cell_length_b 4.036 _cell_length_c 5.622 _cell_angle_alpha 111.034 _cell_angle_beta 111.034 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(NiGe)2 _chemical_formula_sum 'Dy1 Ni2 Ge2' _cell_volume 78.892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.750 0.250 0.500 1.0 Ni Ni2 1 0.250 0.750 0.500 1.0 Ge Ge3 1 0.629 0.629 0.258 1.0 Ge Ge4 1 0.371 0.371 0.742 1.0 [/CIF]

V2WMo

Fm-3m

cubic

V2WMo is Heusler structured and crystallizes in the cubic Fm-3m space group. V(1) is bonded in a body-centered cubic geometry to four equivalent W(1) and four equivalent Mo(1) atoms. W(1) is bonded in a body-centered cubic geometry to eight equivalent V(1) atoms. Mo(1) is bonded in a body-centered cubic geometry to eight equivalent V(1) atoms.

V2WMo is Heusler structured and crystallizes in the cubic Fm-3m space group. V(1) is bonded in a body-centered cubic geometry to four equivalent W(1) and four equivalent Mo(1) atoms. All V(1)-W(1) bond lengths are 2.65 Å. All V(1)-Mo(1) bond lengths are 2.65 Å. W(1) is bonded in a body-centered cubic geometry to eight equivalent V(1) atoms. Mo(1) is bonded in a body-centered cubic geometry to eight equivalent V(1) atoms.

[CIF] data_V2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.335 _cell_length_b 4.335 _cell_length_c 4.335 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoW _chemical_formula_sum 'V2 Mo1 W1' _cell_volume 57.613 _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 V V0 1 0.000 0.000 0.000 1.0 V V1 1 0.500 0.500 0.500 1.0 Mo Mo2 1 0.250 0.250 0.250 1.0 W W3 1 0.750 0.750 0.750 1.0 [/CIF]

Er(NiGe)2

I4/mmm

tetragonal

Er(NiGe)2 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Ge(1) atoms. Ni(1) is bonded in a 4-coordinate geometry to four equivalent Er(1) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), four equivalent Ni(1), and one Ge(1) atom.

Er(NiGe)2 crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Ge(1) atoms. All Er(1)-Ni(1) bond lengths are 3.15 Å. All Er(1)-Ge(1) bond lengths are 3.10 Å. Ni(1) is bonded in a 4-coordinate geometry to four equivalent Er(1) and four equivalent Ge(1) atoms. All Ni(1)-Ge(1) bond lengths are 2.33 Å. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), four equivalent Ni(1), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.48 Å.

[CIF] data_Er(NiGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.014 _cell_length_b 4.014 _cell_length_c 5.615 _cell_angle_alpha 110.943 _cell_angle_beta 110.943 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(NiGe)2 _chemical_formula_sum 'Er1 Ni2 Ge2' _cell_volume 78.075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.750 0.250 0.500 1.0 Ni Ni2 1 0.250 0.750 0.500 1.0 Ge Ge3 1 0.628 0.628 0.256 1.0 Ge Ge4 1 0.372 0.372 0.744 1.0 [/CIF]

Ba6Re2N6O

R-3

trigonal

Ba6Re2N6O crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 6-coordinate geometry to five equivalent N(1) and one O(1) atom. Re(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to five equivalent Ba(1) and one Re(1) atom. O(1) is bonded in an octahedral geometry to six equivalent Ba(1) atoms.

Ba6Re2N6O crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a 6-coordinate geometry to five equivalent N(1) and one O(1) atom. There are a spread of Ba(1)-N(1) bond distances ranging from 2.89-3.11 Å. The Ba(1)-O(1) bond length is 2.76 Å. Re(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Re(1)-N(1) bond lengths are 1.83 Å. N(1) is bonded in a 6-coordinate geometry to five equivalent Ba(1) and one Re(1) atom. O(1) is bonded in an octahedral geometry to six equivalent Ba(1) atoms.

[CIF] data_Ba6Re2N6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.550 _cell_length_b 7.550 _cell_length_c 7.550 _cell_angle_alpha 65.655 _cell_angle_beta 65.655 _cell_angle_gamma 65.655 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Re2N6O _chemical_formula_sum 'Ba6 Re2 N6 O1' _cell_volume 341.661 _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 Ba Ba0 1 0.333 0.184 0.740 1.0 Ba Ba1 1 0.184 0.740 0.333 1.0 Ba Ba2 1 0.740 0.333 0.184 1.0 Ba Ba3 1 0.667 0.816 0.260 1.0 Ba Ba4 1 0.816 0.260 0.667 1.0 Ba Ba5 1 0.260 0.667 0.816 1.0 Re Re6 1 0.250 0.250 0.250 1.0 Re Re7 1 0.750 0.750 0.750 1.0 N N8 1 0.232 0.039 0.483 1.0 N N9 1 0.039 0.483 0.232 1.0 N N10 1 0.483 0.232 0.039 1.0 N N11 1 0.768 0.961 0.517 1.0 N N12 1 0.961 0.517 0.768 1.0 N N13 1 0.517 0.768 0.961 1.0 O O14 1 0.500 0.500 0.500 1.0 [/CIF]

YbCu5Sn

Pnma

orthorhombic

YbCu5Sn crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 19-coordinate geometry to three equivalent Cu(1), three equivalent Cu(3), three equivalent Cu(4), six equivalent Cu(2), and four equivalent Sn(1) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Yb(1), one Cu(3), two equivalent Cu(4), four equivalent Cu(2), and two equivalent Sn(1) atoms to form a mixture of face, corner, and edge-sharing CuYb3Cu7Sn2 cuboctahedra. In the second Cu site, Cu(2) is bonded to three equivalent Yb(1), one Cu(4), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Sn(1) atoms to form a mixture of face, corner, and edge-sharing CuYb3Cu7Sn2 cuboctahedra. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to three equivalent Yb(1), one Cu(1), one Cu(4), four equivalent Cu(2), and one Sn(1) atom. In the fourth Cu site, Cu(4) is bonded in a 11-coordinate geometry to three equivalent Yb(1), one Cu(3), two equivalent Cu(1), two equivalent Cu(2), and three equivalent Sn(1) atoms. Sn(1) is bonded in a 14-coordinate geometry to four equivalent Yb(1), one Cu(3), two equivalent Cu(1), three equivalent Cu(4), and four equivalent Cu(2) atoms.

YbCu5Sn crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 19-coordinate geometry to three equivalent Cu(1), three equivalent Cu(3), three equivalent Cu(4), six equivalent Cu(2), and four equivalent Sn(1) atoms. There are two shorter (3.19 Å) and one longer (3.30 Å) Yb(1)-Cu(1) bond length. There are two shorter (2.83 Å) and one longer (2.87 Å) Yb(1)-Cu(3) bond length. There are two shorter (2.94 Å) and one longer (3.04 Å) Yb(1)-Cu(4) bond length. There are a spread of Yb(1)-Cu(2) bond distances ranging from 3.16-3.26 Å. There are a spread of Yb(1)-Sn(1) bond distances ranging from 3.24-3.35 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Yb(1), one Cu(3), two equivalent Cu(4), four equivalent Cu(2), and two equivalent Sn(1) atoms to form a mixture of face, corner, and edge-sharing CuYb3Cu7Sn2 cuboctahedra. The Cu(1)-Cu(3) bond length is 2.48 Å. There is one shorter (2.54 Å) and one longer (2.56 Å) Cu(1)-Cu(4) bond length. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu(1)-Cu(2) bond lengths. Both Cu(1)-Sn(1) bond lengths are 2.76 Å. In the second Cu site, Cu(2) is bonded to three equivalent Yb(1), one Cu(4), two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Sn(1) atoms to form a mixture of face, corner, and edge-sharing CuYb3Cu7Sn2 cuboctahedra. The Cu(2)-Cu(4) bond length is 2.52 Å. There is one shorter (2.47 Å) and one longer (2.48 Å) Cu(2)-Cu(2) bond length. There is one shorter (2.47 Å) and one longer (2.49 Å) Cu(2)-Cu(3) bond length. There is one shorter (2.72 Å) and one longer (2.75 Å) Cu(2)-Sn(1) bond length. In the third Cu site, Cu(3) is bonded in a 9-coordinate geometry to three equivalent Yb(1), one Cu(1), one Cu(4), four equivalent Cu(2), and one Sn(1) atom. The Cu(3)-Cu(4) bond length is 2.96 Å. The Cu(3)-Sn(1) bond length is 2.76 Å. In the fourth Cu site, Cu(4) is bonded in a 11-coordinate geometry to three equivalent Yb(1), one Cu(3), two equivalent Cu(1), two equivalent Cu(2), and three equivalent Sn(1) atoms. There is one shorter (2.59 Å) and two longer (3.00 Å) Cu(4)-Sn(1) bond lengths. Sn(1) is bonded in a 14-coordinate geometry to four equivalent Yb(1), one Cu(3), two equivalent Cu(1), three equivalent Cu(4), and four equivalent Cu(2) atoms.

[CIF] data_YbCu5Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.949 _cell_length_b 8.122 _cell_length_c 10.375 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCu5Sn _chemical_formula_sum 'Yb4 Cu20 Sn4' _cell_volume 417.050 _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 0.250 0.750 0.059 1.0 Yb Yb1 1 0.750 0.250 0.941 1.0 Yb Yb2 1 0.750 0.750 0.559 1.0 Yb Yb3 1 0.250 0.250 0.441 1.0 Cu Cu4 1 0.250 0.818 0.746 1.0 Cu Cu5 1 0.750 0.182 0.254 1.0 Cu Cu6 1 0.750 0.682 0.246 1.0 Cu Cu7 1 0.250 0.318 0.754 1.0 Cu Cu8 1 0.501 0.568 0.813 1.0 Cu Cu9 1 0.499 0.432 0.187 1.0 Cu Cu10 1 0.499 0.932 0.313 1.0 Cu Cu11 1 0.001 0.432 0.187 1.0 Cu Cu12 1 0.501 0.068 0.687 1.0 Cu Cu13 1 0.999 0.568 0.813 1.0 Cu Cu14 1 0.999 0.068 0.687 1.0 Cu Cu15 1 0.001 0.932 0.313 1.0 Cu Cu16 1 0.250 0.911 0.518 1.0 Cu Cu17 1 0.750 0.089 0.482 1.0 Cu Cu18 1 0.750 0.589 0.018 1.0 Cu Cu19 1 0.250 0.411 0.982 1.0 Cu Cu20 1 0.250 0.563 0.602 1.0 Cu Cu21 1 0.750 0.437 0.398 1.0 Cu Cu22 1 0.750 0.937 0.102 1.0 Cu Cu23 1 0.250 0.063 0.898 1.0 Sn Sn24 1 0.250 0.639 0.360 1.0 Sn Sn25 1 0.750 0.361 0.640 1.0 Sn Sn26 1 0.750 0.861 0.860 1.0 Sn Sn27 1 0.250 0.139 0.140 1.0 [/CIF]

SiO2

Ama2

orthorhombic

SiO2 is beta Tridymite structured and crystallizes in the orthorhombic Ama2 space group. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the third O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms.

SiO2 is beta Tridymite structured and crystallizes in the orthorhombic Ama2 space group. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. The Si(1)-O(1) bond length is 1.61 Å. The Si(1)-O(3) bond length is 1.61 Å. Both Si(1)-O(2) bond lengths are 1.61 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the third O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms.

[CIF] data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.055 _cell_length_b 5.055 _cell_length_c 8.277 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 121.214 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si4 O8' _cell_volume 180.891 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.340 0.669 0.063 1.0 Si Si1 1 0.669 0.340 0.563 1.0 Si Si2 1 0.340 0.669 0.437 1.0 Si Si3 1 0.669 0.340 0.937 1.0 O O4 1 0.603 0.603 0.000 1.0 O O5 1 0.465 0.032 0.457 1.0 O O6 1 0.574 0.261 0.750 1.0 O O7 1 0.032 0.465 0.543 1.0 O O8 1 0.261 0.574 0.250 1.0 O O9 1 0.032 0.465 0.957 1.0 O O10 1 0.603 0.603 0.500 1.0 O O11 1 0.465 0.032 0.043 1.0 [/CIF]

Cs2SO4

Pnma

orthorhombic

Cs2SO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(1), and four equivalent O(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(3), and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one S(1) atom.

Cs2SO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(1), and four equivalent O(2) atoms. The Cs(1)-O(3) bond length is 3.03 Å. There is one shorter (3.31 Å) and two longer (3.33 Å) Cs(1)-O(1) bond lengths. There are two shorter (3.19 Å) and two longer (3.22 Å) Cs(1)-O(2) bond lengths. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(3), and four equivalent O(2) atoms. The Cs(2)-O(1) bond length is 3.20 Å. There are two shorter (3.15 Å) and one longer (3.31 Å) Cs(2)-O(3) bond length. There are two shorter (3.15 Å) and two longer (3.54 Å) Cs(2)-O(2) bond lengths. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. The S(1)-O(1) bond length is 1.50 Å. The S(1)-O(3) bond length is 1.51 Å. Both S(1)-O(2) bond lengths are 1.50 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Cs(2), and one S(1) atom.

[CIF] data_Cs2SO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.229 _cell_length_b 8.314 _cell_length_c 12.980 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2SO4 _chemical_formula_sum 'Cs8 S4 O16' _cell_volume 672.193 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.992 0.332 1.0 Cs Cs1 1 0.750 0.174 0.054 1.0 Cs Cs2 1 0.750 0.326 0.554 1.0 Cs Cs3 1 0.750 0.508 0.832 1.0 Cs Cs4 1 0.250 0.492 0.168 1.0 Cs Cs5 1 0.250 0.674 0.446 1.0 Cs Cs6 1 0.250 0.826 0.946 1.0 Cs Cs7 1 0.250 0.008 0.668 1.0 S S8 1 0.250 0.235 0.414 1.0 S S9 1 0.250 0.265 0.914 1.0 S S10 1 0.750 0.735 0.086 1.0 S S11 1 0.750 0.765 0.586 1.0 O O12 1 0.250 0.055 0.414 1.0 O O13 1 0.054 0.203 0.860 1.0 O O14 1 0.446 0.203 0.860 1.0 O O15 1 0.250 0.205 0.024 1.0 O O16 1 0.250 0.295 0.524 1.0 O O17 1 0.054 0.297 0.360 1.0 O O18 1 0.446 0.297 0.360 1.0 O O19 1 0.250 0.445 0.914 1.0 O O20 1 0.750 0.555 0.086 1.0 O O21 1 0.554 0.703 0.640 1.0 O O22 1 0.946 0.703 0.640 1.0 O O23 1 0.750 0.705 0.476 1.0 O O24 1 0.750 0.795 0.976 1.0 O O25 1 0.554 0.797 0.140 1.0 O O26 1 0.946 0.797 0.140 1.0 O O27 1 0.750 0.945 0.586 1.0 [/CIF]

TbNbO4

P2_1/c

monoclinic

TbNbO4 crystallizes in the monoclinic P2_1/c space group. Tb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), three equivalent O(3), and three equivalent O(4) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Tb(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Tb(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Tb(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded to three equivalent Tb(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OTb3Nb tetrahedra.

TbNbO4 crystallizes in the monoclinic P2_1/c space group. Tb(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), three equivalent O(3), and three equivalent O(4) atoms. The Tb(1)-O(1) bond length is 2.55 Å. The Tb(1)-O(2) bond length is 2.33 Å. There are a spread of Tb(1)-O(3) bond distances ranging from 2.30-2.84 Å. There are a spread of Tb(1)-O(4) bond distances ranging from 2.24-2.53 Å. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. The Nb(1)-O(3) bond length is 1.93 Å. The Nb(1)-O(4) bond length is 2.08 Å. There is one shorter (1.97 Å) and one longer (2.12 Å) Nb(1)-O(1) bond length. There is one shorter (2.00 Å) and one longer (2.06 Å) Nb(1)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Tb(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Tb(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Tb(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded to three equivalent Tb(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OTb3Nb tetrahedra.

[CIF] data_TbNbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.387 _cell_length_b 7.612 _cell_length_c 7.673 _cell_angle_alpha 81.569 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbNbO4 _chemical_formula_sum 'Tb4 Nb4 O16' _cell_volume 311.214 _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 0.280 0.645 0.609 1.0 Tb Tb1 1 0.220 0.645 0.109 1.0 Tb Tb2 1 0.780 0.355 0.891 1.0 Tb Tb3 1 0.720 0.355 0.391 1.0 Nb Nb4 1 0.768 0.835 0.811 1.0 Nb Nb5 1 0.732 0.835 0.311 1.0 Nb Nb6 1 0.268 0.165 0.689 1.0 Nb Nb7 1 0.232 0.165 0.189 1.0 O O8 1 0.103 0.934 0.689 1.0 O O9 1 0.397 0.934 0.189 1.0 O O10 1 0.628 0.828 0.562 1.0 O O11 1 0.872 0.828 0.062 1.0 O O12 1 0.500 0.672 0.880 1.0 O O13 1 0.991 0.610 0.828 1.0 O O14 1 0.000 0.672 0.380 1.0 O O15 1 0.509 0.610 0.328 1.0 O O16 1 0.491 0.390 0.672 1.0 O O17 1 1.000 0.328 0.620 1.0 O O18 1 0.009 0.390 0.172 1.0 O O19 1 0.500 0.328 0.120 1.0 O O20 1 0.128 0.172 0.938 1.0 O O21 1 0.372 0.172 0.438 1.0 O O22 1 0.603 0.066 0.811 1.0 O O23 1 0.897 0.066 0.311 1.0 [/CIF]

Na3CoF6

P2_1/c

monoclinic

Na3CoF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(2), three equivalent F(1), and three equivalent F(3) atoms. In the second Na site, Na(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with six equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 octahedra that share corners with six equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(2), three equivalent Na(1), and one Co(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Na(2), two equivalent Na(1), and one Co(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(1), and one Co(1) atom.

Na3CoF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(2), three equivalent F(1), and three equivalent F(3) atoms. There is one shorter (2.26 Å) and one longer (2.30 Å) Na(1)-F(2) bond length. There are a spread of Na(1)-F(1) bond distances ranging from 2.28-2.84 Å. There are a spread of Na(1)-F(3) bond distances ranging from 2.28-2.70 Å. In the second Na site, Na(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with six equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. Both Na(2)-F(1) bond lengths are 2.25 Å. Both Na(2)-F(2) bond lengths are 2.24 Å. Both Na(2)-F(3) bond lengths are 2.19 Å. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 octahedra that share corners with six equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. Both Co(1)-F(1) bond lengths are 1.86 Å. Both Co(1)-F(2) bond lengths are 1.86 Å. Both Co(1)-F(3) bond lengths are 1.85 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(2), three equivalent Na(1), and one Co(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Na(2), two equivalent Na(1), and one Co(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(2), three equivalent Na(1), and one Co(1) atom.

[CIF] data_Na3CoF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.369 _cell_length_b 5.608 _cell_length_c 7.698 _cell_angle_alpha 90.000 _cell_angle_beta 89.601 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3CoF6 _chemical_formula_sum 'Na6 Co2 F12' _cell_volume 231.778 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.019 0.439 0.254 1.0 Na Na1 1 0.981 0.561 0.746 1.0 Na Na2 1 0.481 0.939 0.246 1.0 Na Na3 1 0.519 0.061 0.754 1.0 Na Na4 1 0.000 0.000 0.500 1.0 Na Na5 1 0.500 0.500 0.000 1.0 Co Co6 1 0.000 0.000 0.000 1.0 Co Co7 1 0.500 0.500 0.500 1.0 F F8 1 0.167 0.725 0.070 1.0 F F9 1 0.833 0.275 0.930 1.0 F F10 1 0.333 0.225 0.430 1.0 F F11 1 0.667 0.775 0.570 1.0 F F12 1 0.883 0.052 0.224 1.0 F F13 1 0.117 0.948 0.776 1.0 F F14 1 0.617 0.552 0.276 1.0 F F15 1 0.383 0.448 0.724 1.0 F F16 1 0.281 0.178 0.052 1.0 F F17 1 0.719 0.822 0.948 1.0 F F18 1 0.219 0.678 0.448 1.0 F F19 1 0.781 0.322 0.552 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(11), one O(4), two equivalent O(1), and two equivalent O(9) atoms 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 Mn(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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 3-10°. In the second Li site, Li(2) is bonded to one O(16), one O(5), two equivalent O(10), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the third Li site, Li(3) is bonded to one O(1), one O(14), two equivalent O(11), and two equivalent O(3) atoms 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 Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the fourth Li site, Li(4) is bonded to one O(6), one O(9), two equivalent O(12), and two equivalent O(4) atoms 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 Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the fifth Li site, Li(5) is bonded to one O(10), one O(7), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)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(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the sixth Li site, Li(6) is bonded to one O(12), one O(3), two equivalent O(14), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the seventh Li site, Li(7) is bonded to one O(13), one O(8), two equivalent O(15), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(9)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, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the eighth Li site, Li(8) is bonded to one O(15), one O(2), two equivalent O(16), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the ninth Li site, Li(9) is bonded to one O(16), one O(4), two equivalent O(15), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(3), two equivalent O(1), and two equivalent O(10) atoms 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(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Mn site, Mn(2) is bonded to one O(10), one O(6), two equivalent O(16), and two equivalent O(3) atoms 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(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)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 4-12°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(8), one O(9), two equivalent O(11), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Co site, Co(2) is bonded to one O(11), one O(7), two equivalent O(14), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)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, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)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 3-6°. In the third Co site, Co(3) is bonded to one O(14), one O(5), two equivalent O(12), and two equivalent O(7) atoms 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(4)O6 octahedra, corners with two 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 Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fourth Co site, Co(4) is bonded to one O(1), one O(15), two equivalent O(13), and two equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the fifth Co site, Co(5) is bonded to one O(12), one O(2), two equivalent O(5), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)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 4-6°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Mn(1), and one Co(4) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(15)Li5Co octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(2), one Co(5), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(15)Li5Co octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(6), two equivalent Li(3), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(13)Li3MnCo2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(9), two equivalent Li(4), and two equivalent Co(4) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(15)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(5), one Co(3), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(10)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(6), two equivalent Li(9), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(10)Li3Mn3 octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(15)Li5Co octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(15)Li5Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(16)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(7), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(10)Li3Mn3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li5Co octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(15)Li5Co octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the eighth O site, O(8) is bonded to one Li(7), two equivalent Li(8), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(13)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, and edges with two equivalent O(15)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Li(1), one Co(1), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded to one Li(5), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the eleventh O site, O(11) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the twelfth O site, O(12) is bonded to one Li(6), two equivalent Li(4), one Co(5), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the thirteenth O site, O(13) is bonded to one Li(7), two equivalent Li(5), one Mn(1), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(15)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fourteenth O site, O(14) is bonded to one Li(3), two equivalent Li(6), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifteenth O site, O(15) is bonded to one Li(8), two equivalent Li(7), two equivalent Li(9), and one Co(4) atom to form OLi5Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(16)Li4Mn2 octahedra, and edges with two equivalent O(15)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(9), two equivalent Li(8), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(16)Li4Mn2 octahedra, edges with two equivalent O(15)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-7°.

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(11), one O(4), two equivalent O(1), and two equivalent O(9) atoms 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 Mn(1)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)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 3-10°. The Li(1)-O(11) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.03 Å. There is one shorter (2.15 Å) and one longer (2.18 Å) Li(1)-O(1) bond length. There is one shorter (2.13 Å) and one longer (2.18 Å) Li(1)-O(9) bond length. In the second Li site, Li(2) is bonded to one O(16), one O(5), two equivalent O(10), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(2)-O(16) bond length is 2.09 Å. The Li(2)-O(5) bond length is 2.10 Å. There is one shorter (2.11 Å) and one longer (2.19 Å) Li(2)-O(10) bond length. There is one shorter (2.12 Å) and one longer (2.19 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(14), two equivalent O(11), and two equivalent O(3) atoms 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 Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The Li(3)-O(1) bond length is 2.24 Å. The Li(3)-O(14) bond length is 2.06 Å. There is one shorter (2.07 Å) and one longer (2.12 Å) Li(3)-O(11) bond length. There is one shorter (2.19 Å) and one longer (2.37 Å) Li(3)-O(3) bond length. In the fourth Li site, Li(4) is bonded to one O(6), one O(9), two equivalent O(12), and two equivalent O(4) atoms 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 Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(4)-O(6) bond length is 2.13 Å. The Li(4)-O(9) bond length is 2.23 Å. There is one shorter (2.16 Å) and one longer (2.21 Å) Li(4)-O(12) bond length. There is one shorter (2.14 Å) and one longer (2.21 Å) Li(4)-O(4) bond length. In the fifth Li site, Li(5) is bonded to one O(10), one O(7), two equivalent O(13), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(5)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(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Li(5)-O(10) bond length is 2.18 Å. The Li(5)-O(7) bond length is 2.09 Å. There is one shorter (2.16 Å) and one longer (2.19 Å) Li(5)-O(13) bond length. There is one shorter (2.11 Å) and one longer (2.18 Å) Li(5)-O(5) bond length. In the sixth Li site, Li(6) is bonded to one O(12), one O(3), two equivalent O(14), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Li(6)-O(12) bond length is 2.10 Å. The Li(6)-O(3) bond length is 2.17 Å. There is one shorter (2.19 Å) and one longer (2.27 Å) Li(6)-O(14) bond length. There is one shorter (2.03 Å) and one longer (2.04 Å) Li(6)-O(6) bond length. In the seventh Li site, Li(7) is bonded to one O(13), one O(8), two equivalent O(15), and two equivalent O(7) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(9)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, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Li(7)-O(13) bond length is 2.10 Å. The Li(7)-O(8) bond length is 2.15 Å. There is one shorter (2.06 Å) and one longer (2.10 Å) Li(7)-O(15) bond length. There is one shorter (2.14 Å) and one longer (2.21 Å) Li(7)-O(7) bond length. In the eighth Li site, Li(8) is bonded to one O(15), one O(2), two equivalent O(16), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(8)-O(15) bond length is 2.22 Å. The Li(8)-O(2) bond length is 2.15 Å. There is one shorter (2.17 Å) and one longer (2.33 Å) Li(8)-O(16) bond length. There is one shorter (2.12 Å) and one longer (2.13 Å) Li(8)-O(8) bond length. In the ninth Li site, Li(9) is bonded to one O(16), one O(4), two equivalent O(15), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Li(9)-O(16) bond length is 2.09 Å. The Li(9)-O(4) bond length is 2.04 Å. There is one shorter (2.12 Å) and one longer (2.25 Å) Li(9)-O(15) bond length. There is one shorter (2.05 Å) and one longer (2.11 Å) Li(9)-O(6) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(3), two equivalent O(1), and two equivalent O(10) atoms 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(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. The Mn(1)-O(13) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 2.02 Å. There is one shorter (1.95 Å) and one longer (2.16 Å) Mn(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.16 Å) Mn(1)-O(10) bond length. In the second Mn site, Mn(2) is bonded to one O(10), one O(6), two equivalent O(16), and two equivalent O(3) atoms 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(3)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)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 4-12°. The Mn(2)-O(10) bond length is 2.04 Å. The Mn(2)-O(6) bond length is 1.83 Å. Both Mn(2)-O(16) bond lengths are 1.95 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Mn(2)-O(3) bond length. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(8), one O(9), two equivalent O(11), and two equivalent O(2) atoms to form CoO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(7)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. The Co(1)-O(8) bond length is 2.00 Å. The Co(1)-O(9) bond length is 1.98 Å. There is one shorter (2.02 Å) and one longer (2.11 Å) Co(1)-O(11) bond length. There is one shorter (2.01 Å) and one longer (2.09 Å) Co(1)-O(2) bond length. In the second Co site, Co(2) is bonded to one O(11), one O(7), two equivalent O(14), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(5)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, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Co(1)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 3-6°. The Co(2)-O(11) bond length is 2.00 Å. The Co(2)-O(7) bond length is 2.00 Å. There is one shorter (1.99 Å) and one longer (2.08 Å) Co(2)-O(14) bond length. There is one shorter (2.02 Å) and one longer (2.13 Å) Co(2)-O(8) bond length. In the third Co site, Co(3) is bonded to one O(14), one O(5), two equivalent O(12), and two equivalent O(7) atoms 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(4)O6 octahedra, corners with two 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 Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Co(3)-O(14) bond length is 2.01 Å. The Co(3)-O(5) bond length is 2.01 Å. There is one shorter (1.99 Å) and one longer (2.10 Å) Co(3)-O(12) bond length. There is one shorter (2.00 Å) and one longer (2.10 Å) Co(3)-O(7) bond length. In the fourth Co site, Co(4) is bonded to one O(1), one O(15), two equivalent O(13), and two equivalent O(4) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Co(4)-O(1) bond length is 2.03 Å. The Co(4)-O(15) bond length is 1.75 Å. There is one shorter (1.99 Å) and one longer (2.20 Å) Co(4)-O(13) bond length. There is one shorter (1.88 Å) and one longer (2.07 Å) Co(4)-O(4) bond length. In the fifth Co site, Co(5) is bonded to one O(12), one O(2), two equivalent O(5), and two equivalent O(9) atoms to form CoO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)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 4-6°. The Co(5)-O(12) bond length is 2.01 Å. The Co(5)-O(2) bond length is 2.00 Å. There is one shorter (2.00 Å) and one longer (2.09 Å) Co(5)-O(5) bond length. There is one shorter (2.01 Å) and one longer (2.10 Å) Co(5)-O(9) bond length. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Mn(1), and one Co(4) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(15)Li5Co octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(8), two equivalent Li(2), one Co(5), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(15)Li5Co octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(10)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(6), two equivalent Li(3), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(12)Li3Co3 octahedra, a cornercorner with one O(13)Li3MnCo2 octahedra, corners with two equivalent O(11)Li3Co3 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(11)Li3Co3 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(9), two equivalent Li(4), and two equivalent Co(4) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(15)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(5), one Co(3), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(9)Li3Co3 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, an edgeedge with one O(9)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(10)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(6), two equivalent Li(9), and one Mn(2) atom to form OLi5Mn octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(10)Li3Mn3 octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(15)Li5Co octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(15)Li5Co octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(16)Li4Mn2 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(7), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li3Co3 octahedra, a cornercorner with one O(10)Li3Mn3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li5Co octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(15)Li5Co octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the eighth O site, O(8) is bonded to one Li(7), two equivalent Li(8), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(9)Li3Co3 octahedra, a cornercorner with one O(13)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3Co3 octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, and edges with two equivalent O(15)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Li(1), one Co(1), and two equivalent Co(5) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded to one Li(5), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the eleventh O site, O(11) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(2)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the twelfth O site, O(12) is bonded to one Li(6), two equivalent Li(4), one Co(5), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(9)Li3Co3 octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the thirteenth O site, O(13) is bonded to one Li(7), two equivalent Li(5), one Mn(1), and two equivalent Co(4) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(8)Li3Co3 octahedra, a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, and edges with two equivalent O(15)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fourteenth O site, O(14) is bonded to one Li(3), two equivalent Li(6), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(11)Li3Co3 octahedra, edges with two equivalent O(12)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, and edges with two equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifteenth O site, O(15) is bonded to one Li(8), two equivalent Li(7), two equivalent Li(9), and one Co(4) atom to form OLi5Co octahedra that share a cornercorner with one O(2)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(6)Li5Mn octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(13)Li3MnCo2 octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with two equivalent O(16)Li4Mn2 octahedra, and edges with two equivalent O(15)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(9), two equivalent Li(8), and two equivalent Mn(2) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(4)Li4Co2 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, edges with two equivalent O(16)Li4Mn2 octahedra, edges with two equivalent O(15)Li5Co octahedra, and edges with two equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-7°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.963 _cell_length_b 10.147 _cell_length_c 10.708 _cell_angle_alpha 114.320 _cell_angle_beta 96.034 _cell_angle_gamma 91.310 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 291.035 _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 0.127 0.935 0.249 1.0 Li Li1 1 0.877 0.061 0.749 1.0 Li Li2 1 0.634 0.190 0.258 1.0 Li Li3 1 0.619 0.679 0.242 1.0 Li Li4 1 0.376 0.810 0.747 1.0 Li Li5 1 0.115 0.442 0.245 1.0 Li Li6 1 0.880 0.566 0.752 1.0 Li Li7 1 0.368 0.317 0.751 1.0 Li Li8 1 0.013 0.503 0.009 1.0 Mn Mn9 1 0.993 0.996 0.998 1.0 Mn Mn10 1 0.497 0.259 0.001 1.0 Co Co11 1 0.752 0.125 0.500 1.0 Co Co12 1 0.248 0.375 0.500 1.0 Co Co13 1 0.749 0.624 0.499 1.0 Co Co14 1 0.507 0.738 0.999 1.0 Co Co15 1 0.250 0.876 0.501 1.0 O O16 1 0.582 0.955 0.110 1.0 O O17 1 0.311 0.090 0.616 1.0 O O18 1 0.032 0.214 0.106 1.0 O O19 1 0.091 0.723 0.115 1.0 O O20 1 0.812 0.840 0.616 1.0 O O21 1 0.564 0.452 0.118 1.0 O O22 1 0.314 0.589 0.614 1.0 O O23 1 0.817 0.338 0.618 1.0 O O24 1 0.690 0.913 0.386 1.0 O O25 1 0.406 0.040 0.886 1.0 O O26 1 0.190 0.161 0.383 1.0 O O27 1 0.183 0.661 0.385 1.0 O O28 1 0.917 0.787 0.886 1.0 O O29 1 0.688 0.409 0.386 1.0 O O30 1 0.439 0.554 0.885 1.0 O O31 1 0.960 0.279 0.891 1.0 [/CIF]

ZnS

P3m1

trigonal

ZnS is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1,15,18) is bonded to one S(5,9,20) and three equivalent S(3,14,15,18) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2,4,6,7,9) is bonded to one S(8,11) and three equivalent S(5,9,20) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(3,10,14,20) is bonded to one S(3,14,15,18) and three equivalent S(8,11) atoms to form corner-sharing ZnS4 tetrahedra. In the fourth Zn site, Zn(5,8,11,12,13,16,17,19) is bonded to four equivalent S(2,6,10,12,13,16,17,19) atoms to form corner-sharing ZnS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1,4,7) is bonded to four equivalent Zn(2,4,6,7,9) atoms to form corner-sharing SZn4 tetrahedra. In the second S site, S(2,6,10,12,13,16,17,19) is bonded to four equivalent Zn(5,8,11,12,13,16,17,19) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(3,14,15,18) is bonded to one Zn(3,10,14,20) and three equivalent Zn(1,15,18) atoms to form corner-sharing SZn4 tetrahedra. In the fourth S site, S(5,9,20) is bonded to one Zn(1,15,18) and three equivalent Zn(5,8,11,12,13,16,17,19) atoms to form corner-sharing SZn4 tetrahedra. In the fifth S site, S(8,11) is bonded to one Zn(2,4,6,7,9) and three equivalent Zn(3,10,14,20) atoms to form corner-sharing SZn4 tetrahedra.

ZnS is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1,15,18) is bonded to one S(5,9,20) and three equivalent S(3,14,15,18) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(1,15,18)-S(5,9,20) bond length is 2.33 Å. All Zn(1,15,18)-S(3,14,15,18) bond lengths are 2.33 Å. In the second Zn site, Zn(2,4,6,7,9) is bonded to one S(8,11) and three equivalent S(5,9,20) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(2,4,6,7,9)-S(8,11) bond length is 2.33 Å. All Zn(2,4,6,7,9)-S(5,9,20) bond lengths are 2.33 Å. In the third Zn site, Zn(3,10,14,20) is bonded to one S(3,14,15,18) and three equivalent S(8,11) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(3,10,14,20)-S(3,14,15,18) bond length is 2.34 Å. All Zn(3,10,14,20)-S(8,11) bond lengths are 2.33 Å. In the fourth Zn site, Zn(5,8,11,12,13,16,17,19) is bonded to four equivalent S(2,6,10,12,13,16,17,19) atoms to form corner-sharing ZnS4 tetrahedra. All Zn(5,8,11,12,13,16,17,19)-S(2,6,10,12,13,16,17,19) bond lengths are 2.33 Å. There are five inequivalent S sites. In the first S site, S(1,4,7) is bonded to four equivalent Zn(2,4,6,7,9) atoms to form corner-sharing SZn4 tetrahedra. All S(1,4,7)-Zn(2,4,6,7,9) bond lengths are 2.33 Å. In the second S site, S(2,6,10,12,13,16,17,19) is bonded to four equivalent Zn(5,8,11,12,13,16,17,19) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(3,14,15,18) is bonded to one Zn(3,10,14,20) and three equivalent Zn(1,15,18) atoms to form corner-sharing SZn4 tetrahedra. In the fourth S site, S(5,9,20) is bonded to one Zn(1,15,18) and three equivalent Zn(5,8,11,12,13,16,17,19) atoms to form corner-sharing SZn4 tetrahedra. All S(5,9,20)-Zn(5,8,11,12,13,16,17,19) bond lengths are 2.33 Å. In the fifth S site, S(8,11) is bonded to one Zn(2,4,6,7,9) and three equivalent Zn(3,10,14,20) atoms to form corner-sharing SZn4 tetrahedra.

[CIF] data_ZnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.807 _cell_length_b 3.807 _cell_length_c 62.285 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn20 S20' _cell_volume 781.822 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.400 1.0 Zn Zn1 1 0.667 0.333 0.450 1.0 Zn Zn2 1 0.333 0.667 0.650 1.0 Zn Zn3 1 0.333 0.667 0.950 1.0 Zn Zn4 1 0.333 0.667 0.200 1.0 Zn Zn5 1 0.000 0.000 0.600 1.0 Zn Zn6 1 0.667 0.333 0.550 1.0 Zn Zn7 1 0.667 0.333 0.900 1.0 Zn Zn8 1 0.000 0.000 0.300 1.0 Zn Zn9 1 0.333 0.667 0.350 1.0 Zn Zn10 1 0.667 0.333 0.750 1.0 Zn Zn11 1 0.667 0.333 0.100 1.0 Zn Zn12 1 0.333 0.667 0.800 1.0 Zn Zn13 1 0.000 0.000 0.000 1.0 Zn Zn14 1 0.333 0.667 0.050 1.0 Zn Zn15 1 0.000 0.000 0.850 1.0 Zn Zn16 1 0.000 0.000 0.150 1.0 Zn Zn17 1 0.000 0.000 0.700 1.0 Zn Zn18 1 0.667 0.333 0.250 1.0 Zn Zn19 1 0.333 0.667 0.500 1.0 S S20 1 0.667 0.333 0.587 1.0 S S21 1 0.000 0.000 0.887 1.0 S S22 1 0.000 0.000 0.038 1.0 S S23 1 0.333 0.667 0.987 1.0 S S24 1 0.333 0.667 0.087 1.0 S S25 1 0.667 0.333 0.287 1.0 S S26 1 0.000 0.000 0.337 1.0 S S27 1 0.000 0.000 0.637 1.0 S S28 1 0.000 0.000 0.737 1.0 S S29 1 0.333 0.667 0.237 1.0 S S30 1 0.667 0.333 0.487 1.0 S S31 1 0.667 0.333 0.937 1.0 S S32 1 0.667 0.333 0.787 1.0 S S33 1 0.333 0.667 0.538 1.0 S S34 1 0.333 0.667 0.688 1.0 S S35 1 0.333 0.667 0.837 1.0 S S36 1 0.000 0.000 0.187 1.0 S S37 1 0.333 0.667 0.388 1.0 S S38 1 0.667 0.333 0.137 1.0 S S39 1 0.000 0.000 0.437 1.0 [/CIF]

Y4Cu13Si2(SbO14)2

P1

triclinic

Y4Cu13Si2(SbO14)2 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(12), one O(2), one O(28), one O(5), and one O(8) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids, corners with two equivalent Cu(11)O5 trigonal bipyramids, an edgeedge with one Y(2)O5 trigonal bipyramid, an edgeedge with one Y(3)O5 trigonal bipyramid, and an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the second Y site, Y(2) is bonded to one O(1), one O(19), one O(2), one O(24), and one O(28) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(3)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids, corners with two equivalent Cu(4)O5 trigonal bipyramids, an edgeedge with one Y(1)O5 trigonal bipyramid, an edgeedge with one Y(4)O5 trigonal bipyramid, and an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third Y site, Y(3) is bonded to one O(2), one O(24), one O(27), one O(5), and one O(7) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(4)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids, corners with two equivalent Cu(3)O5 trigonal bipyramids, an edgeedge with one Y(1)O5 trigonal bipyramid, an edgeedge with one Y(4)O5 trigonal bipyramid, and an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the fourth Y site, Y(4) is bonded to one O(13), one O(24), one O(28), one O(5), and one O(6) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(11)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids, corners with two equivalent Cu(1)O5 trigonal bipyramids, an edgeedge with one Y(2)O5 trigonal bipyramid, an edgeedge with one Y(3)O5 trigonal bipyramid, and an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are thirteen inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(21), one O(25), one O(27), one O(5), and one O(6) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, a cornercorner with one Y(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids, an edgeedge with one Y(3)O5 trigonal bipyramid, and an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-61°. In the second Cu site, Cu(2) is bonded to one O(1), one O(11), one O(14), and one O(3) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(10)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, a cornercorner with one Y(2)O5 trigonal bipyramid, a cornercorner with one Cu(11)O5 trigonal bipyramid, and corners with two equivalent Cu(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-72°. In the third Cu site, Cu(3) is bonded to one O(22), one O(23), one O(24), one O(27), and one O(6) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(10)O4 tetrahedra, a cornercorner with one Y(2)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids, an edgeedge with one Y(4)O5 trigonal bipyramid, and an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(11), one O(12), one O(2), and one O(20) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, a cornercorner with one Y(3)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids, an edgeedge with one Y(1)O5 trigonal bipyramid, and an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-63°. In the fifth Cu site, Cu(5) is bonded to one O(16), one O(17), one O(25), and one O(6) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, a cornercorner with one Y(4)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. In the sixth Cu site, Cu(6) is bonded in a distorted see-saw-like geometry to one O(19), one O(20), one O(26), and one O(8) atom. In the seventh Cu site, Cu(7) is bonded to one O(10), one O(12), one O(15), and one O(16) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, a cornercorner with one Y(1)O5 trigonal bipyramid, a cornercorner with one Cu(4)O5 trigonal bipyramid, and corners with two equivalent Cu(11)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-73°. In the eighth Cu site, Cu(8) is bonded to one O(10), one O(14), one O(17), one O(18), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Cu(12)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. In the ninth Cu site, Cu(9) is bonded to one O(10), one O(14), one O(20), one O(26), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Cu(11)O5 trigonal bipyramid, a cornercorner with one Cu(4)O5 trigonal bipyramid, an edgeedge with one Cu(12)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. In the tenth Cu site, Cu(10) is bonded to one O(18), one O(22), one O(27), and one O(3) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, a cornercorner with one Y(3)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, and corners with two equivalent Cu(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. In the eleventh Cu site, Cu(11) is bonded to one O(1), one O(12), one O(15), one O(26), and one O(28) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, a cornercorner with one Y(4)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids, an edgeedge with one Y(2)O5 trigonal bipyramid, and an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. In the twelfth Cu site, Cu(12) is bonded to one O(17), one O(18), one O(21), one O(23), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, an edgeedge with one Cu(9)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. In the thirteenth Cu site, Cu(13) is bonded in a distorted see-saw-like geometry to one O(13), one O(21), one O(23), and one O(7) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(22), one O(3), and one O(4) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(10)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, a cornercorner with one Cu(3)O5 trigonal bipyramid, and a cornercorner with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. In the second Si site, Si(2) is bonded to one O(15), one O(16), one O(25), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and a cornercorner with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(14), one O(19), one O(20), one O(26), and one O(8) atom to form SbO6 octahedra that share a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Y(1)O5 trigonal bipyramid, a cornercorner with one Y(2)O5 trigonal bipyramid, a cornercorner with one Cu(11)O5 trigonal bipyramid, a cornercorner with one Cu(4)O5 trigonal bipyramid, an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. In the second Sb site, Sb(2) is bonded to one O(13), one O(17), one O(18), one O(21), one O(23), and one O(7) atom to form SbO6 octahedra that share a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Y(3)O5 trigonal bipyramid, a cornercorner with one Y(4)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(12)O6 octahedra. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Y(2), one Cu(11), one Cu(2), and one Cu(4) atom to form OYCu3 tetrahedra that share a cornercorner with one O(14)Cu3Sb tetrahedra and an edgeedge with one O(12)YCu3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(3), and one Cu(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(10), one Cu(2), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(1) atom to form distorted OCu3Si tetrahedra that share a cornercorner with one O(9)Cu3Si tetrahedra, corners with two equivalent O(14)Cu3Sb tetrahedra, corners with two equivalent O(18)Cu3Sb tetrahedra, an edgeedge with one O(10)Cu3Sb tetrahedra, an edgeedge with one O(17)Cu3Sb tetrahedra, and an edgeedge with one O(9)Cu3Si tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(3), one Y(4), and one Cu(1) atom. In the sixth O site, O(6) is bonded to one Y(4), one Cu(1), one Cu(3), and one Cu(5) atom to form OYCu3 tetrahedra that share a cornercorner with one O(17)Cu3Sb tetrahedra and an edgeedge with one O(27)YCu3 tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Y(3), one Cu(13), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Y(1), one Cu(6), and one Sb(1) atom. In the ninth O site, O(9) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(2) atom to form distorted OCu3Si tetrahedra that share a cornercorner with one O(4)Cu3Si tetrahedra, corners with two equivalent O(10)Cu3Sb tetrahedra, corners with two equivalent O(17)Cu3Sb tetrahedra, an edgeedge with one O(14)Cu3Sb tetrahedra, an edgeedge with one O(18)Cu3Sb tetrahedra, and an edgeedge with one O(4)Cu3Si tetrahedra. In the tenth O site, O(10) is bonded to one Cu(7), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(14)Cu3Sb tetrahedra, a cornercorner with one O(17)Cu3Sb tetrahedra, a cornercorner with one O(18)Cu3Sb tetrahedra, a cornercorner with one O(12)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra, an edgeedge with one O(14)Cu3Sb tetrahedra, and an edgeedge with one O(4)Cu3Si tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Cu(2), one Cu(4), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Y(1), one Cu(11), one Cu(4), and one Cu(7) atom to form OYCu3 tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra and an edgeedge with one O(1)YCu3 tetrahedra. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Y(4), one Cu(13), and one Sb(2) atom. In the fourteenth O site, O(14) is bonded to one Cu(2), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra, a cornercorner with one O(17)Cu3Sb tetrahedra, a cornercorner with one O(18)Cu3Sb tetrahedra, a cornercorner with one O(1)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra, an edgeedge with one O(10)Cu3Sb tetrahedra, and an edgeedge with one O(9)Cu3Si tetrahedra. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Cu(11), one Cu(7), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Cu(5), one Cu(7), and one Si(2) atom. In the seventeenth O site, O(17) is bonded to one Cu(12), one Cu(5), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra, a cornercorner with one O(14)Cu3Sb tetrahedra, a cornercorner with one O(18)Cu3Sb tetrahedra, a cornercorner with one O(6)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra, an edgeedge with one O(18)Cu3Sb tetrahedra, and an edgeedge with one O(4)Cu3Si tetrahedra. In the eighteenth O site, O(18) is bonded to one Cu(10), one Cu(12), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra, a cornercorner with one O(14)Cu3Sb tetrahedra, a cornercorner with one O(17)Cu3Sb tetrahedra, a cornercorner with one O(27)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra, an edgeedge with one O(17)Cu3Sb tetrahedra, and an edgeedge with one O(9)Cu3Si tetrahedra. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Y(2), one Cu(6), and one Sb(1) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Cu(4), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Cu(12), one Cu(13), and one Sb(2) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Cu(10), one Cu(3), and one Si(1) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Cu(12), one Cu(13), one Cu(3), and one Sb(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Y(2), one Y(3), one Y(4), and one Cu(3) atom. In the twenty-fifth O site, O(25) is bonded in a trigonal planar geometry to one Cu(1), one Cu(5), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Cu(11), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-seventh O site, O(27) is bonded to one Y(3), one Cu(1), one Cu(10), and one Cu(3) atom to form OYCu3 tetrahedra that share a cornercorner with one O(18)Cu3Sb tetrahedra and an edgeedge with one O(6)YCu3 tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(4), and one Cu(11) atom.

Y4Cu13Si2(SbO14)2 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(12), one O(2), one O(28), one O(5), and one O(8) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids, corners with two equivalent Cu(11)O5 trigonal bipyramids, an edgeedge with one Y(2)O5 trigonal bipyramid, an edgeedge with one Y(3)O5 trigonal bipyramid, and an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. The Y(1)-O(12) bond length is 2.16 Å. The Y(1)-O(2) bond length is 2.38 Å. The Y(1)-O(28) bond length is 2.17 Å. The Y(1)-O(5) bond length is 2.23 Å. The Y(1)-O(8) bond length is 2.21 Å. In the second Y site, Y(2) is bonded to one O(1), one O(19), one O(2), one O(24), and one O(28) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(3)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids, corners with two equivalent Cu(4)O5 trigonal bipyramids, an edgeedge with one Y(1)O5 trigonal bipyramid, an edgeedge with one Y(4)O5 trigonal bipyramid, and an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Y(2)-O(1) bond length is 2.16 Å. The Y(2)-O(19) bond length is 2.21 Å. The Y(2)-O(2) bond length is 2.17 Å. The Y(2)-O(24) bond length is 2.23 Å. The Y(2)-O(28) bond length is 2.39 Å. In the third Y site, Y(3) is bonded to one O(2), one O(24), one O(27), one O(5), and one O(7) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(4)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids, corners with two equivalent Cu(3)O5 trigonal bipyramids, an edgeedge with one Y(1)O5 trigonal bipyramid, an edgeedge with one Y(4)O5 trigonal bipyramid, and an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Y(3)-O(2) bond length is 2.22 Å. The Y(3)-O(24) bond length is 2.17 Å. The Y(3)-O(27) bond length is 2.18 Å. The Y(3)-O(5) bond length is 2.39 Å. The Y(3)-O(7) bond length is 2.20 Å. In the fourth Y site, Y(4) is bonded to one O(13), one O(24), one O(28), one O(5), and one O(6) atom to form distorted YO5 trigonal bipyramids that share a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(11)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids, corners with two equivalent Cu(1)O5 trigonal bipyramids, an edgeedge with one Y(2)O5 trigonal bipyramid, an edgeedge with one Y(3)O5 trigonal bipyramid, and an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Y(4)-O(13) bond length is 2.21 Å. The Y(4)-O(24) bond length is 2.38 Å. The Y(4)-O(28) bond length is 2.22 Å. The Y(4)-O(5) bond length is 2.17 Å. The Y(4)-O(6) bond length is 2.17 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(21), one O(25), one O(27), one O(5), and one O(6) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, a cornercorner with one Y(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids, an edgeedge with one Y(3)O5 trigonal bipyramid, and an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-61°. The Cu(1)-O(21) bond length is 1.96 Å. The Cu(1)-O(25) bond length is 2.00 Å. The Cu(1)-O(27) bond length is 1.98 Å. The Cu(1)-O(5) bond length is 2.12 Å. The Cu(1)-O(6) bond length is 2.09 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(11), one O(14), and one O(3) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(10)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, a cornercorner with one Y(2)O5 trigonal bipyramid, a cornercorner with one Cu(11)O5 trigonal bipyramid, and corners with two equivalent Cu(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-72°. The Cu(2)-O(1) bond length is 1.92 Å. The Cu(2)-O(11) bond length is 1.95 Å. The Cu(2)-O(14) bond length is 2.03 Å. The Cu(2)-O(3) bond length is 1.92 Å. In the third Cu site, Cu(3) is bonded to one O(22), one O(23), one O(24), one O(27), and one O(6) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(10)O4 tetrahedra, a cornercorner with one Y(2)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids, an edgeedge with one Y(4)O5 trigonal bipyramid, and an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. The Cu(3)-O(22) bond length is 2.00 Å. The Cu(3)-O(23) bond length is 1.96 Å. The Cu(3)-O(24) bond length is 2.15 Å. The Cu(3)-O(27) bond length is 2.09 Å. The Cu(3)-O(6) bond length is 1.99 Å. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(11), one O(12), one O(2), and one O(20) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, a cornercorner with one Y(3)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids, an edgeedge with one Y(1)O5 trigonal bipyramid, and an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-63°. The Cu(4)-O(1) bond length is 2.11 Å. The Cu(4)-O(11) bond length is 1.99 Å. The Cu(4)-O(12) bond length is 1.99 Å. The Cu(4)-O(2) bond length is 2.15 Å. The Cu(4)-O(20) bond length is 1.97 Å. In the fifth Cu site, Cu(5) is bonded to one O(16), one O(17), one O(25), and one O(6) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, a cornercorner with one Y(4)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. The Cu(5)-O(16) bond length is 1.92 Å. The Cu(5)-O(17) bond length is 2.04 Å. The Cu(5)-O(25) bond length is 1.95 Å. The Cu(5)-O(6) bond length is 1.92 Å. In the sixth Cu site, Cu(6) is bonded in a distorted see-saw-like geometry to one O(19), one O(20), one O(26), and one O(8) atom. The Cu(6)-O(19) bond length is 1.90 Å. The Cu(6)-O(20) bond length is 2.18 Å. The Cu(6)-O(26) bond length is 2.19 Å. The Cu(6)-O(8) bond length is 1.90 Å. In the seventh Cu site, Cu(7) is bonded to one O(10), one O(12), one O(15), and one O(16) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, a cornercorner with one Y(1)O5 trigonal bipyramid, a cornercorner with one Cu(4)O5 trigonal bipyramid, and corners with two equivalent Cu(11)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-73°. The Cu(7)-O(10) bond length is 2.04 Å. The Cu(7)-O(12) bond length is 1.92 Å. The Cu(7)-O(15) bond length is 1.95 Å. The Cu(7)-O(16) bond length is 1.92 Å. In the eighth Cu site, Cu(8) is bonded to one O(10), one O(14), one O(17), one O(18), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, an edgeedge with one Sb(1)O6 octahedra, an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Cu(12)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. The Cu(8)-O(10) bond length is 2.28 Å. The Cu(8)-O(14) bond length is 2.29 Å. The Cu(8)-O(17) bond length is 2.30 Å. The Cu(8)-O(18) bond length is 2.32 Å. The Cu(8)-O(4) bond length is 1.95 Å. The Cu(8)-O(9) bond length is 1.95 Å. In the ninth Cu site, Cu(9) is bonded to one O(10), one O(14), one O(20), one O(26), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Cu(11)O5 trigonal bipyramid, a cornercorner with one Cu(4)O5 trigonal bipyramid, an edgeedge with one Cu(12)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The Cu(9)-O(10) bond length is 1.95 Å. The Cu(9)-O(14) bond length is 1.95 Å. The Cu(9)-O(20) bond length is 2.44 Å. The Cu(9)-O(26) bond length is 2.39 Å. The Cu(9)-O(4) bond length is 2.27 Å. The Cu(9)-O(9) bond length is 2.27 Å. In the tenth Cu site, Cu(10) is bonded to one O(18), one O(22), one O(27), and one O(3) atom to form CuO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Sb(2)O6 octahedra, a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, a cornercorner with one Y(3)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, and corners with two equivalent Cu(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. The Cu(10)-O(18) bond length is 2.02 Å. The Cu(10)-O(22) bond length is 1.96 Å. The Cu(10)-O(27) bond length is 1.92 Å. The Cu(10)-O(3) bond length is 1.93 Å. In the eleventh Cu site, Cu(11) is bonded to one O(1), one O(12), one O(15), one O(26), and one O(28) atom to form CuO5 trigonal bipyramids that share a cornercorner with one Cu(9)O6 octahedra, a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, a cornercorner with one Y(4)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids, an edgeedge with one Y(2)O5 trigonal bipyramid, and an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. The Cu(11)-O(1) bond length is 1.99 Å. The Cu(11)-O(12) bond length is 2.10 Å. The Cu(11)-O(15) bond length is 1.99 Å. The Cu(11)-O(26) bond length is 1.97 Å. The Cu(11)-O(28) bond length is 2.14 Å. In the twelfth Cu site, Cu(12) is bonded to one O(17), one O(18), one O(21), one O(23), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, an edgeedge with one Cu(9)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The Cu(12)-O(17) bond length is 1.95 Å. The Cu(12)-O(18) bond length is 1.95 Å. The Cu(12)-O(21) bond length is 2.35 Å. The Cu(12)-O(23) bond length is 2.42 Å. The Cu(12)-O(4) bond length is 2.28 Å. The Cu(12)-O(9) bond length is 2.26 Å. In the thirteenth Cu site, Cu(13) is bonded in a distorted see-saw-like geometry to one O(13), one O(21), one O(23), and one O(7) atom. The Cu(13)-O(13) bond length is 1.90 Å. The Cu(13)-O(21) bond length is 2.24 Å. The Cu(13)-O(23) bond length is 2.17 Å. The Cu(13)-O(7) bond length is 1.91 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(22), one O(3), and one O(4) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(10)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, a cornercorner with one Cu(3)O5 trigonal bipyramid, and a cornercorner with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. The Si(1)-O(11) bond length is 1.64 Å. The Si(1)-O(22) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.64 Å. The Si(1)-O(4) bond length is 1.65 Å. In the second Si site, Si(2) is bonded to one O(15), one O(16), one O(25), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Cu(12)O6 octahedra, a cornercorner with one Cu(8)O6 octahedra, a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and a cornercorner with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 63-64°. The Si(2)-O(15) bond length is 1.64 Å. The Si(2)-O(16) bond length is 1.64 Å. The Si(2)-O(25) bond length is 1.64 Å. The Si(2)-O(9) bond length is 1.65 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(14), one O(19), one O(20), one O(26), and one O(8) atom to form SbO6 octahedra that share a cornercorner with one Cu(2)O4 tetrahedra, a cornercorner with one Cu(7)O4 tetrahedra, a cornercorner with one Y(1)O5 trigonal bipyramid, a cornercorner with one Y(2)O5 trigonal bipyramid, a cornercorner with one Cu(11)O5 trigonal bipyramid, a cornercorner with one Cu(4)O5 trigonal bipyramid, an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. The Sb(1)-O(10) bond length is 2.06 Å. The Sb(1)-O(14) bond length is 2.05 Å. The Sb(1)-O(19) bond length is 2.03 Å. The Sb(1)-O(20) bond length is 2.03 Å. The Sb(1)-O(26) bond length is 2.03 Å. The Sb(1)-O(8) bond length is 2.02 Å. In the second Sb site, Sb(2) is bonded to one O(13), one O(17), one O(18), one O(21), one O(23), and one O(7) atom to form SbO6 octahedra that share a cornercorner with one Cu(10)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Y(3)O5 trigonal bipyramid, a cornercorner with one Y(4)O5 trigonal bipyramid, a cornercorner with one Cu(1)O5 trigonal bipyramid, a cornercorner with one Cu(3)O5 trigonal bipyramid, an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(12)O6 octahedra. The Sb(2)-O(13) bond length is 2.02 Å. The Sb(2)-O(17) bond length is 2.05 Å. The Sb(2)-O(18) bond length is 2.05 Å. The Sb(2)-O(21) bond length is 2.04 Å. The Sb(2)-O(23) bond length is 2.04 Å. The Sb(2)-O(7) bond length is 2.02 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Y(2), one Cu(11), one Cu(2), and one Cu(4) atom to form OYCu3 tetrahedra that share a cornercorner with one O(14)Cu3Sb tetrahedra and an edgeedge with one O(12)YCu3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(3), and one Cu(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(10), one Cu(2), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(1) atom to form distorted OCu3Si tetrahedra that share a cornercorner with one O(9)Cu3Si tetrahedra, corners with two equivalent O(14)Cu3Sb tetrahedra, corners with two equivalent O(18)Cu3Sb tetrahedra, an edgeedge with one O(10)Cu3Sb tetrahedra, an edgeedge with one O(17)Cu3Sb tetrahedra, and an edgeedge with one O(9)Cu3Si tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(3), one Y(4), and one Cu(1) atom. In the sixth O site, O(6) is bonded to one Y(4), one Cu(1), one Cu(3), and one Cu(5) atom to form OYCu3 tetrahedra that share a cornercorner with one O(17)Cu3Sb tetrahedra and an edgeedge with one O(27)YCu3 tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Y(3), one Cu(13), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Y(1), one Cu(6), and one Sb(1) atom. In the ninth O site, O(9) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(2) atom to form distorted OCu3Si tetrahedra that share a cornercorner with one O(4)Cu3Si tetrahedra, corners with two equivalent O(10)Cu3Sb tetrahedra, corners with two equivalent O(17)Cu3Sb tetrahedra, an edgeedge with one O(14)Cu3Sb tetrahedra, an edgeedge with one O(18)Cu3Sb tetrahedra, and an edgeedge with one O(4)Cu3Si tetrahedra. In the tenth O site, O(10) is bonded to one Cu(7), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(14)Cu3Sb tetrahedra, a cornercorner with one O(17)Cu3Sb tetrahedra, a cornercorner with one O(18)Cu3Sb tetrahedra, a cornercorner with one O(12)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra, an edgeedge with one O(14)Cu3Sb tetrahedra, and an edgeedge with one O(4)Cu3Si tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Cu(2), one Cu(4), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Y(1), one Cu(11), one Cu(4), and one Cu(7) atom to form OYCu3 tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra and an edgeedge with one O(1)YCu3 tetrahedra. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Y(4), one Cu(13), and one Sb(2) atom. In the fourteenth O site, O(14) is bonded to one Cu(2), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra, a cornercorner with one O(17)Cu3Sb tetrahedra, a cornercorner with one O(18)Cu3Sb tetrahedra, a cornercorner with one O(1)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra, an edgeedge with one O(10)Cu3Sb tetrahedra, and an edgeedge with one O(9)Cu3Si tetrahedra. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Cu(11), one Cu(7), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Cu(5), one Cu(7), and one Si(2) atom. In the seventeenth O site, O(17) is bonded to one Cu(12), one Cu(5), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra, a cornercorner with one O(14)Cu3Sb tetrahedra, a cornercorner with one O(18)Cu3Sb tetrahedra, a cornercorner with one O(6)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra, an edgeedge with one O(18)Cu3Sb tetrahedra, and an edgeedge with one O(4)Cu3Si tetrahedra. In the eighteenth O site, O(18) is bonded to one Cu(10), one Cu(12), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share a cornercorner with one O(10)Cu3Sb tetrahedra, a cornercorner with one O(14)Cu3Sb tetrahedra, a cornercorner with one O(17)Cu3Sb tetrahedra, a cornercorner with one O(27)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra, an edgeedge with one O(17)Cu3Sb tetrahedra, and an edgeedge with one O(9)Cu3Si tetrahedra. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Y(2), one Cu(6), and one Sb(1) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Cu(4), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Cu(12), one Cu(13), and one Sb(2) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Cu(10), one Cu(3), and one Si(1) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Cu(12), one Cu(13), one Cu(3), and one Sb(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Y(2), one Y(3), one Y(4), and one Cu(3) atom. In the twenty-fifth O site, O(25) is bonded in a trigonal planar geometry to one Cu(1), one Cu(5), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Cu(11), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-seventh O site, O(27) is bonded to one Y(3), one Cu(1), one Cu(10), and one Cu(3) atom to form OYCu3 tetrahedra that share a cornercorner with one O(18)Cu3Sb tetrahedra and an edgeedge with one O(6)YCu3 tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(4), and one Cu(11) atom.

[CIF] data_Y4Cu13Si2(SbO14)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.491 _cell_length_b 9.056 _cell_length_c 12.585 _cell_angle_alpha 88.559 _cell_angle_beta 77.411 _cell_angle_gamma 83.285 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4Cu13Si2(SbO14)2 _chemical_formula_sum 'Y4 Cu13 Si2 Sb2 O28' _cell_volume 606.529 _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 0.086 0.653 0.408 1.0 Y Y1 1 0.510 0.347 0.407 1.0 Y Y2 1 0.917 0.346 0.592 1.0 Y Y3 1 0.493 0.653 0.593 1.0 Cu Cu4 1 0.920 0.637 0.744 1.0 Cu Cu5 1 0.659 0.325 0.119 1.0 Cu Cu6 1 0.334 0.362 0.744 1.0 Cu Cu7 1 0.080 0.364 0.255 1.0 Cu Cu8 1 0.340 0.674 0.881 1.0 Cu Cu9 1 0.309 0.001 0.380 1.0 Cu Cu10 1 0.222 0.674 0.119 1.0 Cu Cu11 1 0.002 1.000 0.000 1.0 Cu Cu12 1 0.431 0.999 0.142 1.0 Cu Cu13 1 0.778 0.324 0.881 1.0 Cu Cu14 1 0.663 0.638 0.255 1.0 Cu Cu15 1 0.574 0.998 0.856 1.0 Cu Cu16 1 0.686 0.002 0.619 1.0 Si Si17 1 0.238 0.290 1.000 1.0 Si Si18 1 0.763 0.710 1.000 1.0 Sb Sb19 1 0.865 1.000 0.271 1.0 Sb Sb20 1 0.135 0.999 0.728 1.0 O O21 1 0.700 0.417 0.249 1.0 O O22 1 0.107 0.389 0.421 1.0 O O23 1 0.941 0.341 0.000 1.0 O O24 1 0.290 0.107 0.999 1.0 O O25 1 0.896 0.611 0.580 1.0 O O26 1 0.297 0.583 0.752 1.0 O O27 1 0.975 0.103 0.612 1.0 O O28 1 0.025 0.896 0.387 1.0 O O29 1 0.716 0.893 0.999 1.0 O O30 1 0.134 0.897 0.148 1.0 O O31 1 0.307 0.356 0.108 1.0 O O32 1 0.049 0.585 0.249 1.0 O O33 1 0.410 0.897 0.612 1.0 O O34 1 0.719 0.104 0.148 1.0 O O35 1 0.584 0.645 0.108 1.0 O O36 1 0.059 0.656 0.000 1.0 O O37 1 0.283 0.896 0.851 1.0 O O38 1 0.866 0.104 0.850 1.0 O O39 1 0.588 0.103 0.388 1.0 O O40 1 0.115 0.146 0.277 1.0 O O41 1 0.878 0.854 0.728 1.0 O O42 1 0.415 0.357 0.891 1.0 O O43 1 0.392 0.146 0.724 1.0 O O44 1 0.528 0.389 0.579 1.0 O O45 1 0.692 0.642 0.892 1.0 O O46 1 0.607 0.855 0.274 1.0 O O47 1 0.950 0.418 0.752 1.0 O O48 1 0.475 0.612 0.421 1.0 [/CIF]

Sr2UO4

I4/mmm

tetragonal

Sr2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. U(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to five equivalent Sr(1) and one U(1) atom. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent U(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4U2 octahedra. The corner-sharing octahedra are not tilted.

Sr2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Sr(1)-O(1) bond lengths are 2.92 Å. There is one shorter (2.35 Å) and four longer (3.14 Å) Sr(1)-O(2) bond lengths. U(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra are not tilted. Both U(1)-O(2) bond lengths are 2.19 Å. All U(1)-O(1) bond lengths are 2.21 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to five equivalent Sr(1) and one U(1) atom. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent U(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4U2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Sr2UO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.175 _cell_length_b 7.175 _cell_length_c 7.175 _cell_angle_alpha 144.129 _cell_angle_beta 144.129 _cell_angle_gamma 51.634 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2UO4 _chemical_formula_sum 'Sr2 U1 O4' _cell_volume 126.107 _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 0.352 0.352 0.000 1.0 Sr Sr1 1 0.648 0.648 0.000 1.0 U U2 1 0.000 0.000 0.000 1.0 O O3 1 0.000 0.500 0.500 1.0 O O4 1 0.500 0.000 0.500 1.0 O O5 1 0.170 0.170 0.000 1.0 O O6 1 0.830 0.830 0.000 1.0 [/CIF]

Mg6CeV

Amm2

orthorhombic

Mg6CeV is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four 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(4), two equivalent Ce(1), and two equivalent V(1) atoms to form distorted MgCe2Mg8V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10V2 cuboctahedra, corners with four equivalent V(1)Ce2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent Mg(2)Mg10V2 cuboctahedra, edges with two equivalent V(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with four equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Ce2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent V(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent Ce(1)Mg10V2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ce(1), and two equivalent V(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ce(1) atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent Ce(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with two equivalent Ce(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(2)Mg10V2 cuboctahedra, edges with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent V(1)Ce2Mg10 cuboctahedra. Ce(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted CeMg10V2 cuboctahedra that share corners with four equivalent Mg(4)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with four equivalent V(1)Ce2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent Mg(2)Mg10V2 cuboctahedra. V(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ce(1) atoms to form VCe2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10V2 cuboctahedra, corners with six equivalent V(1)Ce2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent Mg(2)Mg10V2 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with four equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent Mg(4)Ce2Mg10 cuboctahedra.

Mg6CeV is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four 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(4), two equivalent Ce(1), and two equivalent V(1) atoms to form distorted MgCe2Mg8V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10V2 cuboctahedra, corners with four equivalent V(1)Ce2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent Mg(2)Mg10V2 cuboctahedra, edges with two equivalent V(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with four equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra. There is one shorter (3.16 Å) and one longer (3.38 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.26 Å) and one longer (3.33 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Mg(4) bond lengths are 3.11 Å. Both Mg(1)-Ce(1) bond lengths are 3.25 Å. There is one shorter (3.28 Å) and one longer (3.31 Å) Mg(1)-V(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Ce2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent V(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent Ce(1)Mg10V2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.19 Å. All Mg(2)-Mg(3) bond lengths are 3.19 Å. Both Mg(2)-V(1) bond lengths are 3.27 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ce(1), and two equivalent V(1) atoms. There is one shorter (3.15 Å) and one longer (3.39 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.15 Å) and one longer (3.44 Å) Mg(3)-Mg(4) bond length. There is one shorter (3.18 Å) and one longer (3.41 Å) Mg(3)-Ce(1) bond length. Both Mg(3)-V(1) bond lengths are 3.16 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ce(1) atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent Ce(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with two equivalent Ce(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(2)Mg10V2 cuboctahedra, edges with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent V(1)Ce2Mg10 cuboctahedra. Both Mg(4)-Ce(1) bond lengths are 3.28 Å. Ce(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted CeMg10V2 cuboctahedra that share corners with four equivalent Mg(4)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Mg10V2 cuboctahedra, edges with two equivalent Mg(4)Ce2Mg10 cuboctahedra, edges with four equivalent V(1)Ce2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, faces with two equivalent Mg(4)Ce2Mg10 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent Mg(2)Mg10V2 cuboctahedra. Both Ce(1)-V(1) bond lengths are 3.01 Å. V(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ce(1) atoms to form VCe2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10V2 cuboctahedra, corners with six equivalent V(1)Ce2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with two equivalent Mg(2)Mg10V2 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, edges with four equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10V2 cuboctahedra, faces with two equivalent Ce(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Ce2Mg10 cuboctahedra, faces with four equivalent Mg(1)Ce2Mg8V2 cuboctahedra, and faces with six equivalent Mg(4)Ce2Mg10 cuboctahedra.

[CIF] data_CeMg6V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.586 _cell_length_b 6.586 _cell_length_c 5.011 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.457 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg6V _chemical_formula_sum 'Ce1 Mg6 V1' _cell_volume 187.364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.319 0.681 0.500 1.0 Mg Mg1 1 0.165 0.319 0.000 1.0 Mg Mg2 1 0.681 0.835 0.000 1.0 Mg Mg3 1 0.667 0.333 0.000 1.0 Mg Mg4 1 0.318 0.163 0.500 1.0 Mg Mg5 1 0.837 0.682 0.500 1.0 Mg Mg6 1 0.839 0.161 0.500 1.0 V V7 1 0.174 0.826 0.000 1.0 [/CIF]

Sr(Pt3B2)2

P-3m1

trigonal

Sr(Pt3B2)2 crystallizes in the trigonal P-3m1 space group. Sr(1) is bonded to twelve equivalent Pt(1) atoms to form edge-sharing SrPt12 cuboctahedra. Pt(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to six equivalent Pt(1) and one B(2) atom. In the second B site, B(2) is bonded in a 7-coordinate geometry to six equivalent Pt(1) and one B(1) atom.

Sr(Pt3B2)2 crystallizes in the trigonal P-3m1 space group. Sr(1) is bonded to twelve equivalent Pt(1) atoms to form edge-sharing SrPt12 cuboctahedra. All Sr(1)-Pt(1) bond lengths are 3.36 Å. Pt(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (2.18 Å) and one longer (2.34 Å) Pt(1)-B(1) bond length. There is one shorter (2.18 Å) and one longer (2.33 Å) Pt(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to six equivalent Pt(1) and one B(2) atom. The B(1)-B(2) bond length is 1.84 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to six equivalent Pt(1) and one B(1) atom.

[CIF] data_Sr(B2Pt3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.167 _cell_length_b 6.167 _cell_length_c 5.273 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(B2Pt3)2 _chemical_formula_sum 'Sr1 B4 Pt6' _cell_volume 173.657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.000 0.000 0.500 1.0 B B1 1 0.333 0.667 0.423 1.0 B B2 1 0.667 0.333 0.577 1.0 B B3 1 0.667 0.333 0.926 1.0 B B4 1 0.333 0.667 0.074 1.0 Pt Pt5 1 0.518 0.482 0.249 1.0 Pt Pt6 1 0.518 0.036 0.249 1.0 Pt Pt7 1 0.964 0.482 0.249 1.0 Pt Pt8 1 0.482 0.518 0.751 1.0 Pt Pt9 1 0.482 0.964 0.751 1.0 Pt Pt10 1 0.036 0.518 0.751 1.0 [/CIF]

CsScAs2(HO4)2

P-1

triclinic

CsScAs2(HO4)2 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 14-coordinate geometry to two equivalent H(2), two equivalent O(1), two equivalent O(12), two equivalent O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form ScO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. In the second Sc site, Sc(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form ScO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-49°. In the second As site, As(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AsO4 tetrahedra that share a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the third As site, As(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form AsO4 tetrahedra that share a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-52°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one Cs(1), one O(10), and one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Sc(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one As(1), and one H(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), one Sc(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Sc(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(1), one Sc(2), and one As(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Sc(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cs(1), one Cs(2), one Sc(2), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one As(2), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Sc(1), and one As(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Cs(2), one Sc(2), one As(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Sc(2) and one As(3) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one As(3), and one H(3) atom.

CsScAs2(HO4)2 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 14-coordinate geometry to two equivalent H(2), two equivalent O(1), two equivalent O(12), two equivalent O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Both Cs(1)-H(2) bond lengths are 3.34 Å. Both Cs(1)-O(1) bond lengths are 3.06 Å. Both Cs(1)-O(12) bond lengths are 3.78 Å. Both Cs(1)-O(2) bond lengths are 3.39 Å. Both Cs(1)-O(5) bond lengths are 3.73 Å. Both Cs(1)-O(7) bond lengths are 3.54 Å. Both Cs(1)-O(8) bond lengths are 3.29 Å. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. The Cs(2)-O(10) bond length is 3.58 Å. The Cs(2)-O(12) bond length is 3.23 Å. The Cs(2)-O(2) bond length is 3.16 Å. The Cs(2)-O(3) bond length is 3.05 Å. The Cs(2)-O(6) bond length is 3.41 Å. The Cs(2)-O(7) bond length is 3.65 Å. The Cs(2)-O(8) bond length is 3.19 Å. The Cs(2)-O(9) bond length is 3.48 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form ScO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. Both Sc(1)-O(4) bond lengths are 2.06 Å. Both Sc(1)-O(6) bond lengths are 2.13 Å. Both Sc(1)-O(9) bond lengths are 2.21 Å. In the second Sc site, Sc(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form ScO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and corners with two equivalent As(3)O4 tetrahedra. The Sc(2)-O(1) bond length is 2.08 Å. The Sc(2)-O(10) bond length is 2.14 Å. The Sc(2)-O(11) bond length is 2.07 Å. The Sc(2)-O(3) bond length is 2.19 Å. The Sc(2)-O(5) bond length is 2.06 Å. The Sc(2)-O(7) bond length is 2.14 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-49°. The As(1)-O(1) bond length is 1.70 Å. The As(1)-O(2) bond length is 1.78 Å. The As(1)-O(3) bond length is 1.72 Å. The As(1)-O(4) bond length is 1.70 Å. In the second As site, As(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form AsO4 tetrahedra that share a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. The As(2)-O(5) bond length is 1.70 Å. The As(2)-O(6) bond length is 1.70 Å. The As(2)-O(7) bond length is 1.72 Å. The As(2)-O(8) bond length is 1.79 Å. In the third As site, As(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form AsO4 tetrahedra that share a cornercorner with one Sc(1)O6 octahedra and corners with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-52°. The As(3)-O(10) bond length is 1.71 Å. The As(3)-O(11) bond length is 1.69 Å. The As(3)-O(12) bond length is 1.78 Å. The As(3)-O(9) bond length is 1.71 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 1.00 Å. In the second H site, H(2) is bonded in a distorted linear geometry to one Cs(1), one O(10), and one O(8) atom. The H(2)-O(10) bond length is 1.66 Å. The H(2)-O(8) bond length is 1.01 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(12) atom. The H(3)-O(12) bond length is 1.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Sc(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one As(1), and one H(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), one Sc(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Sc(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(1), one Sc(2), and one As(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Sc(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cs(1), one Cs(2), one Sc(2), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one As(2), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cs(2), one Sc(1), and one As(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Cs(2), one Sc(2), one As(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Sc(2) and one As(3) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one As(3), and one H(3) atom.

[CIF] data_CsScAs2(HO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.736 _cell_length_b 9.526 _cell_length_c 10.284 _cell_angle_alpha 65.217 _cell_angle_beta 70.643 _cell_angle_gamma 69.926 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsScAs2(HO4)2 _chemical_formula_sum 'Cs3 Sc3 As6 H6 O24' _cell_volume 630.415 _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 Cs Cs0 1 0.500 0.000 0.000 1.0 Cs Cs1 1 0.631 0.169 0.525 1.0 Cs Cs2 1 0.369 0.831 0.475 1.0 Sc Sc3 1 0.000 0.500 0.500 1.0 Sc Sc4 1 0.797 0.279 0.057 1.0 Sc Sc5 1 0.203 0.721 0.943 1.0 As As6 1 0.554 0.446 0.780 1.0 As As7 1 0.446 0.554 0.220 1.0 As As8 1 0.079 0.124 0.770 1.0 As As9 1 0.921 0.876 0.230 1.0 As As10 1 0.912 0.649 0.783 1.0 As As11 1 0.088 0.351 0.217 1.0 H H12 1 0.290 0.439 0.718 1.0 H H13 1 0.710 0.561 0.282 1.0 H H14 1 0.924 0.959 0.773 1.0 H H15 1 0.076 0.041 0.227 1.0 H H16 1 0.611 0.738 0.744 1.0 H H17 1 0.389 0.262 0.256 1.0 O O18 1 0.605 0.306 0.941 1.0 O O19 1 0.395 0.694 0.059 1.0 O O20 1 0.413 0.365 0.739 1.0 O O21 1 0.587 0.635 0.261 1.0 O O22 1 0.438 0.634 0.784 1.0 O O23 1 0.562 0.366 0.216 1.0 O O24 1 0.744 0.464 0.637 1.0 O O25 1 0.256 0.536 0.363 1.0 O O26 1 0.021 0.183 0.917 1.0 O O27 1 0.979 0.817 0.083 1.0 O O28 1 0.149 0.266 0.610 1.0 O O29 1 0.851 0.734 0.390 1.0 O O30 1 0.251 0.950 0.795 1.0 O O31 1 0.749 0.050 0.205 1.0 O O32 1 0.885 0.078 0.751 1.0 O O33 1 0.115 0.922 0.249 1.0 O O34 1 0.067 0.576 0.650 1.0 O O35 1 0.933 0.424 0.350 1.0 O O36 1 0.015 0.765 0.810 1.0 O O37 1 0.985 0.235 0.190 1.0 O O38 1 0.827 0.510 0.939 1.0 O O39 1 0.173 0.490 0.061 1.0 O O40 1 0.713 0.794 0.719 1.0 O O41 1 0.287 0.206 0.281 1.0 [/CIF]

PrSi2

I4_1/amd

tetragonal

PrSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. Pr(1) is bonded to twelve Si(1,1) atoms to form a mixture of face and edge-sharing PrSi12 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1) and three equivalent Si(1) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1) and three equivalent Si(1) atoms. In the third Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1) and three equivalent Si(1) atoms.

PrSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. Pr(1) is bonded to twelve Si(1,1) atoms to form a mixture of face and edge-sharing PrSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.28 Å) Pr(1)-Si(1,1) bond lengths. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1) and three equivalent Si(1) atoms. There is one shorter (2.33 Å) and two longer (2.41 Å) Si(1)-Si(1) bond lengths. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1) and three equivalent Si(1) atoms. There are two shorter (3.10 Å) and four longer (3.28 Å) Si(1)-Pr(1) bond lengths. There is one shorter (2.33 Å) and two longer (2.41 Å) Si(1)-Si(1) bond lengths. In the third Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Pr(1) and three equivalent Si(1) atoms. There is one shorter (2.33 Å) and two longer (2.41 Å) Si(1)-Si(1) bond lengths.

[CIF] data_PrSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.333 _cell_length_b 4.333 _cell_length_c 7.430 _cell_angle_alpha 106.954 _cell_angle_beta 106.954 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrSi2 _chemical_formula_sum 'Pr2 Si4' _cell_volume 127.075 _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 Pr Pr0 1 0.875 0.625 0.250 1.0 Pr Pr1 1 0.125 0.375 0.750 1.0 Si Si2 1 0.711 0.961 0.922 1.0 Si Si3 1 0.461 0.211 0.422 1.0 Si Si4 1 0.539 0.789 0.578 1.0 Si Si5 1 0.289 0.039 0.078 1.0 [/CIF]

YMnCo

Imma

orthorhombic

YMnCo crystallizes in the orthorhombic Imma space group. Y(1) is bonded in a 12-coordinate geometry to six equivalent Mn(1) and six equivalent Co(1) atoms. Mn(1) is bonded to six equivalent Y(1), two equivalent Mn(1), and four equivalent Co(1) atoms to form distorted MnY6Mn2Co4 cuboctahedra that share corners with eight equivalent Co(1)Y6Mn4Co2 cuboctahedra, corners with ten equivalent Mn(1)Y6Mn2Co4 cuboctahedra, edges with six equivalent Mn(1)Y6Mn2Co4 cuboctahedra, faces with six equivalent Mn(1)Y6Mn2Co4 cuboctahedra, and faces with twelve equivalent Co(1)Y6Mn4Co2 cuboctahedra. Co(1) is bonded to six equivalent Y(1), four equivalent Mn(1), and two equivalent Co(1) atoms to form CoY6Mn4Co2 cuboctahedra that share corners with eight equivalent Mn(1)Y6Mn2Co4 cuboctahedra, corners with ten equivalent Co(1)Y6Mn4Co2 cuboctahedra, edges with six equivalent Co(1)Y6Mn4Co2 cuboctahedra, faces with six equivalent Co(1)Y6Mn4Co2 cuboctahedra, and faces with twelve equivalent Mn(1)Y6Mn2Co4 cuboctahedra.

YMnCo crystallizes in the orthorhombic Imma space group. Y(1) is bonded in a 12-coordinate geometry to six equivalent Mn(1) and six equivalent Co(1) atoms. There are two shorter (3.04 Å) and four longer (3.05 Å) Y(1)-Mn(1) bond lengths. There are two shorter (2.98 Å) and four longer (3.11 Å) Y(1)-Co(1) bond lengths. Mn(1) is bonded to six equivalent Y(1), two equivalent Mn(1), and four equivalent Co(1) atoms to form distorted MnY6Mn2Co4 cuboctahedra that share corners with eight equivalent Co(1)Y6Mn4Co2 cuboctahedra, corners with ten equivalent Mn(1)Y6Mn2Co4 cuboctahedra, edges with six equivalent Mn(1)Y6Mn2Co4 cuboctahedra, faces with six equivalent Mn(1)Y6Mn2Co4 cuboctahedra, and faces with twelve equivalent Co(1)Y6Mn4Co2 cuboctahedra. Both Mn(1)-Mn(1) bond lengths are 2.66 Å. All Mn(1)-Co(1) bond lengths are 2.59 Å. Co(1) is bonded to six equivalent Y(1), four equivalent Mn(1), and two equivalent Co(1) atoms to form CoY6Mn4Co2 cuboctahedra that share corners with eight equivalent Mn(1)Y6Mn2Co4 cuboctahedra, corners with ten equivalent Co(1)Y6Mn4Co2 cuboctahedra, edges with six equivalent Co(1)Y6Mn4Co2 cuboctahedra, faces with six equivalent Co(1)Y6Mn4Co2 cuboctahedra, and faces with twelve equivalent Mn(1)Y6Mn2Co4 cuboctahedra. Both Co(1)-Co(1) bond lengths are 2.60 Å.

[CIF] data_YMnCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.186 _cell_length_b 5.186 _cell_length_c 5.186 _cell_angle_alpha 88.205 _cell_angle_beta 60.230 _cell_angle_gamma 118.175 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMnCo _chemical_formula_sum 'Y2 Mn2 Co2' _cell_volume 100.054 _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 0.500 0.746 0.754 1.0 Y Y1 1 0.000 0.004 0.996 1.0 Mn Mn2 1 0.250 0.875 0.375 1.0 Mn Mn3 1 0.750 0.375 0.375 1.0 Co Co4 1 0.750 0.375 0.875 1.0 Co Co5 1 0.250 0.375 0.375 1.0 [/CIF]

TmCo2Sn

Fm-3m

cubic

TmCo2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Co(1) and six equivalent Sn(1) atoms. Co(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a 14-coordinate geometry to six equivalent Tm(1) and eight equivalent Co(1) atoms.

TmCo2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Co(1) and six equivalent Sn(1) atoms. All Tm(1)-Co(1) bond lengths are 2.76 Å. All Tm(1)-Sn(1) bond lengths are 3.19 Å. Co(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1) and four equivalent Sn(1) atoms. All Co(1)-Sn(1) bond lengths are 2.76 Å. Sn(1) is bonded in a 14-coordinate geometry to six equivalent Tm(1) and eight equivalent Co(1) atoms.

[CIF] data_TmCo2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.511 _cell_length_b 4.511 _cell_length_c 4.511 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmCo2Sn _chemical_formula_sum 'Tm1 Co2 Sn1' _cell_volume 64.923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.000 0.000 0.000 1.0 Co Co1 1 0.750 0.750 0.750 1.0 Co Co2 1 0.250 0.250 0.250 1.0 Sn Sn3 1 0.500 0.500 0.500 1.0 [/CIF]

SrBi4Ti4O15

Cmc2_1

orthorhombic

SrBi4Ti4O15 crystallizes in the orthorhombic Cmc2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(6), and four equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-28°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(5), and two equivalent O(8) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ti(2) and two equivalent Bi(2) atoms. In the second O site, O(7) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Bi(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Ti(1), and one Bi(1) atom. In the fourth O site, O(3) is bonded to four equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1) and two equivalent Ti(1) atoms. In the sixth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Bi(1) atoms. In the seventh O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Bi(1) atoms.

SrBi4Ti4O15 crystallizes in the orthorhombic Cmc2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(6), and four equivalent O(4) atoms. Both Sr(1)-O(2) bond lengths are 2.69 Å. There is one shorter (2.53 Å) and one longer (2.56 Å) Sr(1)-O(6) bond length. There are two shorter (2.57 Å) and two longer (2.66 Å) Sr(1)-O(4) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-28°. The Ti(1)-O(5) bond length is 2.01 Å. The Ti(1)-O(6) bond length is 2.00 Å. There is one shorter (1.87 Å) and one longer (2.14 Å) Ti(1)-O(2) bond length. There is one shorter (1.83 Å) and one longer (2.12 Å) Ti(1)-O(4) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(7), and two equivalent O(8) atoms. The Ti(2)-O(1) bond length is 1.78 Å. The Ti(2)-O(5) bond length is 2.37 Å. There is one shorter (1.91 Å) and one longer (2.07 Å) Ti(2)-O(7) bond length. There is one shorter (1.96 Å) and one longer (2.11 Å) Ti(2)-O(8) bond length. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(5), and two equivalent O(8) atoms. The Bi(1)-O(2) bond length is 2.46 Å. The Bi(1)-O(7) bond length is 2.36 Å. There is one shorter (2.26 Å) and one longer (2.46 Å) Bi(1)-O(5) bond length. There is one shorter (2.34 Å) and one longer (2.63 Å) Bi(1)-O(8) bond length. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There is one shorter (2.48 Å) and one longer (2.70 Å) Bi(2)-O(1) bond length. There are a spread of Bi(2)-O(3) bond distances ranging from 2.23-2.48 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ti(2) and two equivalent Bi(2) atoms. In the second O site, O(7) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Bi(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Ti(1), and one Bi(1) atom. In the fourth O site, O(3) is bonded to four equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1) and two equivalent Ti(1) atoms. In the sixth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Bi(1) atoms. In the seventh O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ti(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Bi(1) atoms.

[CIF] data_SrTi4Bi4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 20.788 _cell_length_b 20.788 _cell_length_c 5.556 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 164.799 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTi4Bi4O15 _chemical_formula_sum 'Sr2 Ti8 Bi8 O30' _cell_volume 629.530 _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 0.758 0.758 0.761 1.0 Sr Sr1 1 0.242 0.242 0.261 1.0 Ti Ti2 1 0.204 0.300 0.769 1.0 Ti Ti3 1 0.300 0.204 0.769 1.0 Ti Ti4 1 0.796 0.700 0.269 1.0 Ti Ti5 1 0.700 0.796 0.269 1.0 Ti Ti6 1 0.099 0.403 0.770 1.0 Ti Ti7 1 0.403 0.099 0.770 1.0 Ti Ti8 1 0.901 0.597 0.270 1.0 Ti Ti9 1 0.597 0.901 0.270 1.0 Bi Bi10 1 0.859 0.654 0.718 1.0 Bi Bi11 1 0.654 0.859 0.718 1.0 Bi Bi12 1 0.141 0.346 0.218 1.0 Bi Bi13 1 0.346 0.141 0.218 1.0 Bi Bi14 1 0.940 0.501 0.733 1.0 Bi Bi15 1 0.501 0.940 0.733 1.0 Bi Bi16 1 0.060 0.499 0.233 1.0 Bi Bi17 1 0.499 0.060 0.233 1.0 O O18 1 0.117 0.506 0.785 1.0 O O19 1 0.506 0.117 0.785 1.0 O O20 1 0.883 0.494 0.285 1.0 O O21 1 0.494 0.883 0.285 1.0 O O22 1 0.515 0.408 0.091 1.0 O O23 1 0.408 0.515 0.091 1.0 O O24 1 0.485 0.592 0.591 1.0 O O25 1 0.592 0.485 0.591 1.0 O O26 1 0.757 0.254 1.000 1.0 O O27 1 0.254 0.757 1.000 1.0 O O28 1 0.243 0.746 0.500 1.0 O O29 1 0.746 0.243 0.500 1.0 O O30 1 0.074 0.989 0.525 1.0 O O31 1 0.989 0.074 0.525 1.0 O O32 1 0.926 0.011 0.025 1.0 O O33 1 0.011 0.926 0.025 1.0 O O34 1 0.093 0.284 0.817 1.0 O O35 1 0.284 0.093 0.817 1.0 O O36 1 0.907 0.716 0.317 1.0 O O37 1 0.716 0.907 0.317 1.0 O O38 1 0.300 0.300 0.804 1.0 O O39 1 0.700 0.700 0.304 1.0 O O40 1 0.119 0.822 0.569 1.0 O O41 1 0.822 0.119 0.569 1.0 O O42 1 0.881 0.178 0.069 1.0 O O43 1 0.178 0.881 0.069 1.0 O O44 1 0.651 0.375 0.027 1.0 O O45 1 0.375 0.651 0.027 1.0 O O46 1 0.349 0.625 0.527 1.0 O O47 1 0.625 0.349 0.527 1.0 [/CIF]

La2SiO5

C2/c

monoclinic

La2SiO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent La(2) and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Si(1) atom. In the fifth O site, O(5) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form edge-sharing OLa4 tetrahedra.

La2SiO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. The La(1)-O(3) bond length is 2.45 Å. The La(1)-O(4) bond length is 2.43 Å. There is one shorter (2.46 Å) and one longer (2.48 Å) La(1)-O(2) bond length. There is one shorter (2.37 Å) and one longer (2.41 Å) La(1)-O(5) bond length. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. The La(2)-O(4) bond length is 2.48 Å. There is one shorter (2.49 Å) and one longer (2.53 Å) La(2)-O(1) bond length. There is one shorter (2.52 Å) and one longer (2.70 Å) La(2)-O(3) bond length. There is one shorter (2.39 Å) and one longer (2.47 Å) La(2)-O(5) bond length. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(2) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.64 Å. The Si(1)-O(4) bond length is 1.62 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent La(2) and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Si(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Si(1) atom. In the fifth O site, O(5) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form edge-sharing OLa4 tetrahedra.

[CIF] data_La2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.211 _cell_length_b 8.211 _cell_length_c 11.054 _cell_angle_alpha 61.783 _cell_angle_beta 61.783 _cell_angle_gamma 50.828 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2SiO5 _chemical_formula_sum 'La8 Si4 O20' _cell_volume 492.328 _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 La La0 1 0.769 0.523 0.668 1.0 La La1 1 0.213 0.713 0.963 1.0 La La2 1 0.287 0.787 0.537 1.0 La La3 1 0.523 0.769 0.168 1.0 La La4 1 0.477 0.231 0.832 1.0 La La5 1 0.713 0.213 0.463 1.0 La La6 1 0.787 0.287 0.037 1.0 La La7 1 0.231 0.477 0.332 1.0 Si Si8 1 0.737 0.906 0.312 1.0 Si Si9 1 0.094 0.263 0.188 1.0 Si Si10 1 0.906 0.737 0.812 1.0 Si Si11 1 0.263 0.094 0.688 1.0 O O12 1 0.918 0.890 0.158 1.0 O O13 1 0.135 0.248 0.562 1.0 O O14 1 0.397 0.839 0.687 1.0 O O15 1 0.163 0.424 0.165 1.0 O O16 1 0.576 0.837 0.335 1.0 O O17 1 0.572 0.395 0.895 1.0 O O18 1 0.605 0.428 0.605 1.0 O O19 1 0.110 0.082 0.342 1.0 O O20 1 0.248 0.135 0.062 1.0 O O21 1 0.161 0.603 0.813 1.0 O O22 1 0.839 0.397 0.187 1.0 O O23 1 0.752 0.865 0.938 1.0 O O24 1 0.890 0.918 0.658 1.0 O O25 1 0.395 0.572 0.395 1.0 O O26 1 0.428 0.605 0.105 1.0 O O27 1 0.424 0.163 0.665 1.0 O O28 1 0.837 0.576 0.835 1.0 O O29 1 0.603 0.161 0.313 1.0 O O30 1 0.865 0.752 0.438 1.0 O O31 1 0.082 0.110 0.842 1.0 [/CIF]

Ti3Al

Fm-3m

cubic

Ti3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(2) and four equivalent Al(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ti(1) and six equivalent Al(1) atoms. Al(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ti(2) and eight equivalent Ti(1) atoms.

Ti3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(2) and four equivalent Al(1) atoms. All Ti(1)-Ti(2) bond lengths are 2.80 Å. All Ti(1)-Al(1) bond lengths are 2.80 Å. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ti(1) and six equivalent Al(1) atoms. All Ti(2)-Al(1) bond lengths are 3.23 Å. Al(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ti(2) and eight equivalent Ti(1) atoms.

[CIF] data_Ti3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.570 _cell_length_b 4.570 _cell_length_c 4.570 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al _chemical_formula_sum 'Ti3 Al1' _cell_volume 67.508 _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 Ti Ti0 1 0.750 0.750 0.750 1.0 Ti Ti1 1 0.250 0.250 0.250 1.0 Ti Ti2 1 0.000 0.000 0.000 1.0 Al Al3 1 0.500 0.500 0.500 1.0 [/CIF]