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LuCo5P3

Pnma

orthorhombic

LuCo5P3 crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 17-coordinate geometry to one Co(1), one Co(5), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Lu(1), one P(3), two equivalent P(1), and two equivalent P(2) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to three equivalent Lu(1), one P(2), and three equivalent P(3) atoms. In the third Co site, Co(3) is bonded to three equivalent Lu(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted CoLu3P4 tetrahedra that share a cornercorner with one Co(5)LuP4 tetrahedra, corners with three equivalent Co(4)Lu3P4 tetrahedra, corners with four equivalent Co(3)Lu3P4 tetrahedra, edges with two equivalent Co(3)Lu3P4 tetrahedra, edges with three equivalent Co(5)LuP4 tetrahedra, and faces with three equivalent Co(4)Lu3P4 tetrahedra. In the fourth Co site, Co(4) is bonded to three equivalent Lu(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted CoLu3P4 tetrahedra that share corners with two equivalent Co(5)LuP4 tetrahedra, corners with three equivalent Co(3)Lu3P4 tetrahedra, corners with four equivalent Co(4)Lu3P4 tetrahedra, edges with two equivalent Co(4)Lu3P4 tetrahedra, faces with two equivalent Co(5)LuP4 tetrahedra, and faces with three equivalent Co(3)Lu3P4 tetrahedra. In the fifth Co site, Co(5) is bonded to one Lu(1), one P(2), and three equivalent P(1) atoms to form distorted CoLuP4 tetrahedra that share a cornercorner with one Co(3)Lu3P4 tetrahedra, corners with two equivalent Co(4)Lu3P4 tetrahedra, corners with two equivalent Co(5)LuP4 tetrahedra, edges with two equivalent Co(5)LuP4 tetrahedra, edges with three equivalent Co(3)Lu3P4 tetrahedra, and faces with two equivalent Co(4)Lu3P4 tetrahedra. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Co(1), one Co(4), two equivalent Co(3), and three equivalent Co(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Co(3), one Co(4), two equivalent Co(1), and three equivalent Co(5) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Co(2), one Co(3), one Co(5), two equivalent Co(1), and two equivalent Co(4) atoms.

LuCo5P3 crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 17-coordinate geometry to one Co(1), one Co(5), three equivalent Co(2), three equivalent Co(3), three equivalent Co(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. The Lu(1)-Co(1) bond length is 3.23 Å. The Lu(1)-Co(5) bond length is 2.91 Å. There are two shorter (2.86 Å) and one longer (3.10 Å) Lu(1)-Co(2) bond length. There are two shorter (3.04 Å) and one longer (3.12 Å) Lu(1)-Co(3) bond length. There are two shorter (2.96 Å) and one longer (3.07 Å) Lu(1)-Co(4) bond length. Both Lu(1)-P(1) bond lengths are 2.80 Å. Both Lu(1)-P(2) bond lengths are 2.76 Å. Both Lu(1)-P(3) bond lengths are 2.82 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Lu(1), one P(3), two equivalent P(1), and two equivalent P(2) atoms. The Co(1)-P(3) bond length is 2.21 Å. Both Co(1)-P(1) bond lengths are 2.57 Å. Both Co(1)-P(2) bond lengths are 2.44 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to three equivalent Lu(1), one P(2), and three equivalent P(3) atoms. The Co(2)-P(2) bond length is 2.26 Å. There is one shorter (2.27 Å) and two longer (2.31 Å) Co(2)-P(3) bond lengths. In the third Co site, Co(3) is bonded to three equivalent Lu(1), one P(1), one P(2), and two equivalent P(3) atoms to form distorted CoLu3P4 tetrahedra that share a cornercorner with one Co(5)LuP4 tetrahedra, corners with three equivalent Co(4)Lu3P4 tetrahedra, corners with four equivalent Co(3)Lu3P4 tetrahedra, edges with two equivalent Co(3)Lu3P4 tetrahedra, edges with three equivalent Co(5)LuP4 tetrahedra, and faces with three equivalent Co(4)Lu3P4 tetrahedra. The Co(3)-P(1) bond length is 2.15 Å. The Co(3)-P(2) bond length is 2.26 Å. Both Co(3)-P(3) bond lengths are 2.32 Å. In the fourth Co site, Co(4) is bonded to three equivalent Lu(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted CoLu3P4 tetrahedra that share corners with two equivalent Co(5)LuP4 tetrahedra, corners with three equivalent Co(3)Lu3P4 tetrahedra, corners with four equivalent Co(4)Lu3P4 tetrahedra, edges with two equivalent Co(4)Lu3P4 tetrahedra, faces with two equivalent Co(5)LuP4 tetrahedra, and faces with three equivalent Co(3)Lu3P4 tetrahedra. The Co(4)-P(1) bond length is 2.27 Å. The Co(4)-P(3) bond length is 2.24 Å. Both Co(4)-P(2) bond lengths are 2.29 Å. In the fifth Co site, Co(5) is bonded to one Lu(1), one P(2), and three equivalent P(1) atoms to form distorted CoLuP4 tetrahedra that share a cornercorner with one Co(3)Lu3P4 tetrahedra, corners with two equivalent Co(4)Lu3P4 tetrahedra, corners with two equivalent Co(5)LuP4 tetrahedra, edges with two equivalent Co(5)LuP4 tetrahedra, edges with three equivalent Co(3)Lu3P4 tetrahedra, and faces with two equivalent Co(4)Lu3P4 tetrahedra. The Co(5)-P(2) bond length is 2.15 Å. There is one shorter (2.18 Å) and two longer (2.21 Å) Co(5)-P(1) bond lengths. There are three inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Co(1), one Co(4), two equivalent Co(3), and three equivalent Co(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Co(3), one Co(4), two equivalent Co(1), and three equivalent Co(5) atoms. In the third P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Co(2), one Co(3), one Co(5), two equivalent Co(1), and two equivalent Co(4) atoms.

[CIF] data_LuCo5P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.612 _cell_length_b 10.222 _cell_length_c 11.664 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCo5P3 _chemical_formula_sum 'Lu4 Co20 P12' _cell_volume 430.649 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.250 0.583 0.703 1.0 Lu Lu1 1 0.250 0.917 0.203 1.0 Lu Lu2 1 0.750 0.417 0.297 1.0 Lu Lu3 1 0.750 0.083 0.797 1.0 Co Co4 1 0.250 0.716 0.990 1.0 Co Co5 1 0.250 0.784 0.490 1.0 Co Co6 1 0.750 0.284 0.010 1.0 Co Co7 1 0.750 0.216 0.510 1.0 Co Co8 1 0.250 0.407 0.487 1.0 Co Co9 1 0.250 0.093 0.987 1.0 Co Co10 1 0.750 0.593 0.513 1.0 Co Co11 1 0.750 0.907 0.013 1.0 Co Co12 1 0.250 0.221 0.176 1.0 Co Co13 1 0.250 0.279 0.676 1.0 Co Co14 1 0.750 0.779 0.824 1.0 Co Co15 1 0.750 0.721 0.324 1.0 Co Co16 1 0.250 0.883 0.699 1.0 Co Co17 1 0.250 0.617 0.199 1.0 Co Co18 1 0.750 0.117 0.301 1.0 Co Co19 1 0.750 0.383 0.801 1.0 Co Co20 1 0.250 0.467 0.931 1.0 Co Co21 1 0.250 0.033 0.431 1.0 Co Co22 1 0.750 0.533 0.069 1.0 Co Co23 1 0.750 0.967 0.569 1.0 P P24 1 0.250 0.418 0.113 1.0 P P25 1 0.250 0.082 0.613 1.0 P P26 1 0.750 0.582 0.887 1.0 P P27 1 0.750 0.918 0.387 1.0 P P28 1 0.250 0.269 0.870 1.0 P P29 1 0.250 0.231 0.370 1.0 P P30 1 0.750 0.731 0.130 1.0 P P31 1 0.750 0.769 0.630 1.0 P P32 1 0.250 0.600 0.390 1.0 P P33 1 0.250 0.900 0.890 1.0 P P34 1 0.750 0.400 0.610 1.0 P P35 1 0.750 0.100 0.110 1.0 [/CIF]

FeAu3

Fm-3m

cubic

FeAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Fe(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(2) and eight equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Fe(1) and four equivalent Au(2) atoms to form a mixture of distorted edge, corner, and face-sharing AuFe4Au4 tetrahedra. In the second Au site, Au(2) is bonded in a 14-coordinate geometry to six equivalent Fe(1) and eight equivalent Au(1) atoms.

FeAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Fe(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(2) and eight equivalent Au(1) atoms. All Fe(1)-Au(2) bond lengths are 3.24 Å. All Fe(1)-Au(1) bond lengths are 2.81 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Fe(1) and four equivalent Au(2) atoms to form a mixture of distorted edge, corner, and face-sharing AuFe4Au4 tetrahedra. All Au(1)-Au(2) bond lengths are 2.81 Å. In the second Au site, Au(2) is bonded in a 14-coordinate geometry to six equivalent Fe(1) and eight equivalent Au(1) atoms.

[CIF] data_FeAu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.586 _cell_length_b 4.586 _cell_length_c 4.586 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAu3 _chemical_formula_sum 'Fe1 Au3' _cell_volume 68.209 _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 0.500 0.500 0.500 1.0 Au Au1 1 0.750 0.750 0.750 1.0 Au Au2 1 0.250 0.250 0.250 1.0 Au Au3 1 0.000 0.000 0.000 1.0 [/CIF]

KCa(NH2)3

P2_1/c

monoclinic

KCa(NH2)3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 13-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(2), one H(3), one H(4), two equivalent H(1), two equivalent H(2), and two equivalent H(5) atoms. Ca(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form distorted face-sharing CaN6 octahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to two equivalent K(1), two equivalent Ca(1), one H(1), and one H(3) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to two equivalent K(1), two equivalent Ca(1), one H(2), and one H(4) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one K(1), two equivalent Ca(1), one H(5), and one H(6) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent K(1) and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent K(1) and one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one K(1) and one N(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one K(1) and one N(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to two equivalent K(1) and one N(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(3) atom.

KCa(NH2)3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 13-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(2), one H(3), one H(4), two equivalent H(1), two equivalent H(2), and two equivalent H(5) atoms. The K(1)-N(3) bond length is 2.99 Å. There is one shorter (3.00 Å) and one longer (3.19 Å) K(1)-N(1) bond length. There is one shorter (3.01 Å) and one longer (3.02 Å) K(1)-N(2) bond length. The K(1)-H(3) bond length is 2.86 Å. The K(1)-H(4) bond length is 3.02 Å. There is one shorter (2.95 Å) and one longer (3.10 Å) K(1)-H(1) bond length. There is one shorter (2.70 Å) and one longer (2.75 Å) K(1)-H(2) bond length. There is one shorter (2.62 Å) and one longer (2.85 Å) K(1)-H(5) bond length. Ca(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form distorted face-sharing CaN6 octahedra. There is one shorter (2.50 Å) and one longer (2.52 Å) Ca(1)-N(1) bond length. There is one shorter (2.44 Å) and one longer (2.67 Å) Ca(1)-N(2) bond length. There is one shorter (2.48 Å) and one longer (2.52 Å) Ca(1)-N(3) bond length. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to two equivalent K(1), two equivalent Ca(1), one H(1), and one H(3) atom. The N(1)-H(1) bond length is 1.03 Å. The N(1)-H(3) bond length is 1.03 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to two equivalent K(1), two equivalent Ca(1), one H(2), and one H(4) atom. The N(2)-H(2) bond length is 1.03 Å. The N(2)-H(4) bond length is 1.03 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one K(1), two equivalent Ca(1), one H(5), and one H(6) atom. The N(3)-H(5) bond length is 1.03 Å. The N(3)-H(6) bond length is 1.03 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent K(1) and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to two equivalent K(1) and one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one K(1) and one N(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one K(1) and one N(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to two equivalent K(1) and one N(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(3) atom.

[CIF] data_KCa(H2N)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.871 _cell_length_b 6.612 _cell_length_c 6.684 _cell_angle_alpha 73.444 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCa(H2N)3 _chemical_formula_sum 'K4 Ca4 H24 N12' _cell_volume 502.872 _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 0.092 0.133 0.262 1.0 K K1 1 0.408 0.633 0.262 1.0 K K2 1 0.592 0.367 0.738 1.0 K K3 1 0.908 0.867 0.738 1.0 Ca Ca4 1 0.762 0.084 0.182 1.0 Ca Ca5 1 0.738 0.584 0.182 1.0 Ca Ca6 1 0.262 0.416 0.818 1.0 Ca Ca7 1 0.238 0.916 0.818 1.0 H H8 1 0.417 0.087 0.037 1.0 H H9 1 0.083 0.587 0.037 1.0 H H10 1 0.511 0.324 0.125 1.0 H H11 1 0.330 0.095 0.218 1.0 H H12 1 0.989 0.824 0.125 1.0 H H13 1 0.170 0.595 0.218 1.0 H H14 1 0.572 0.232 0.344 1.0 H H15 1 0.284 0.297 0.419 1.0 H H16 1 0.892 0.345 0.480 1.0 H H17 1 0.928 0.732 0.344 1.0 H H18 1 0.392 0.155 0.520 1.0 H H19 1 0.216 0.797 0.419 1.0 H H20 1 0.784 0.203 0.581 1.0 H H21 1 0.608 0.845 0.480 1.0 H H22 1 0.072 0.268 0.656 1.0 H H23 1 0.108 0.655 0.520 1.0 H H24 1 0.716 0.703 0.581 1.0 H H25 1 0.428 0.768 0.656 1.0 H H26 1 0.830 0.405 0.782 1.0 H H27 1 0.011 0.176 0.875 1.0 H H28 1 0.670 0.905 0.782 1.0 H H29 1 0.489 0.676 0.875 1.0 H H30 1 0.917 0.413 0.963 1.0 H H31 1 0.583 0.913 0.963 1.0 N N32 1 0.332 0.079 0.069 1.0 N N33 1 0.168 0.579 0.069 1.0 N N34 1 0.586 0.332 0.196 1.0 N N35 1 0.914 0.832 0.196 1.0 N N36 1 0.824 0.267 0.440 1.0 N N37 1 0.676 0.767 0.440 1.0 N N38 1 0.324 0.233 0.560 1.0 N N39 1 0.176 0.733 0.560 1.0 N N40 1 0.086 0.168 0.804 1.0 N N41 1 0.414 0.668 0.804 1.0 N N42 1 0.832 0.421 0.931 1.0 N N43 1 0.668 0.921 0.931 1.0 [/CIF]

TiNbZr

Fmm2

orthorhombic

TiNbZr crystallizes in the orthorhombic Fmm2 space group. Zr(1) is bonded in a 8-coordinate geometry to four equivalent Zr(1), two equivalent Ti(1), and two equivalent Nb(1) atoms. Ti(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), four equivalent Ti(1), and two equivalent Nb(1) atoms. Nb(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Ti(1) atoms.

TiNbZr crystallizes in the orthorhombic Fmm2 space group. Zr(1) is bonded in a 8-coordinate geometry to four equivalent Zr(1), two equivalent Ti(1), and two equivalent Nb(1) atoms. All Zr(1)-Zr(1) bond lengths are 2.91 Å. Both Zr(1)-Ti(1) bond lengths are 3.09 Å. Both Zr(1)-Nb(1) bond lengths are 3.06 Å. Ti(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), four equivalent Ti(1), and two equivalent Nb(1) atoms. All Ti(1)-Ti(1) bond lengths are 2.91 Å. Both Ti(1)-Nb(1) bond lengths are 2.76 Å. Nb(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Ti(1) atoms.

[CIF] data_ZrTiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.614 _cell_length_b 7.446 _cell_length_c 2.912 _cell_angle_alpha 82.099 _cell_angle_beta 75.635 _cell_angle_gamma 22.266 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiNb _chemical_formula_sum 'Zr1 Ti1 Nb1' _cell_volume 58.669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.666 0.666 0.334 1.0 Ti Ti1 1 0.343 0.343 0.657 1.0 Nb Nb2 1 0.992 0.992 0.008 1.0 [/CIF]

Ba5Co5ClO13

P6_3/mmc

hexagonal

Ba5Co5ClO13 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(3) and nine equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(2), six equivalent O(3), and one Cl(1) atom. In the third Ba site, Ba(3) is bonded to three equivalent O(1), six equivalent O(3), and three equivalent Cl(1) atoms to form BaCl3O9 cuboctahedra that share edges with six equivalent Ba(3)Cl3O9 cuboctahedra, edges with six equivalent Co(1)O4 tetrahedra, and faces with two equivalent Co(3)O6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(3)O6 octahedra, a cornercorner with one Co(1)O4 tetrahedra, and edges with three equivalent Ba(3)Cl3O9 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. In the second Co site, Co(2) is bonded to six equivalent O(2) atoms to form face-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, a faceface with one Ba(3)Cl3O9 cuboctahedra, and a faceface with one Co(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Co(1), and one Co(3) atom. In the second O site, O(1) is bonded in a linear geometry to three equivalent Ba(3) and two equivalent Co(1) atoms. In the third O site, O(2) is bonded to one Ba(2), three equivalent Ba(1), one Co(2), and one Co(3) atom to form distorted OBa4Co2 octahedra that share corners with eleven equivalent O(2)Ba4Co2 octahedra, a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(2)Ba4Co2 octahedra, and faces with six equivalent O(2)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Cl(1) is bonded to two equivalent Ba(2) and three equivalent Ba(3) atoms to form ClBa5 trigonal bipyramids that share corners with six equivalent O(2)Ba4Co2 octahedra and corners with six equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

Ba5Co5ClO13 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(3) and nine equivalent O(2) atoms. All Ba(1)-O(3) bond lengths are 3.17 Å. There are three shorter (2.86 Å) and six longer (2.90 Å) Ba(1)-O(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(2), six equivalent O(3), and one Cl(1) atom. All Ba(2)-O(2) bond lengths are 2.70 Å. All Ba(2)-O(3) bond lengths are 2.94 Å. The Ba(2)-Cl(1) bond length is 3.05 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(1), six equivalent O(3), and three equivalent Cl(1) atoms to form BaCl3O9 cuboctahedra that share edges with six equivalent Ba(3)Cl3O9 cuboctahedra, edges with six equivalent Co(1)O4 tetrahedra, and faces with two equivalent Co(3)O6 octahedra. All Ba(3)-O(1) bond lengths are 3.34 Å. All Ba(3)-O(3) bond lengths are 3.01 Å. All Ba(3)-Cl(1) bond lengths are 3.34 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(3)O6 octahedra, a cornercorner with one Co(1)O4 tetrahedra, and edges with three equivalent Ba(3)Cl3O9 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. The Co(1)-O(1) bond length is 1.82 Å. All Co(1)-O(3) bond lengths are 1.86 Å. In the second Co site, Co(2) is bonded to six equivalent O(2) atoms to form face-sharing CoO6 octahedra. All Co(2)-O(2) bond lengths are 1.90 Å. In the third Co site, Co(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Co(1)O4 tetrahedra, a faceface with one Ba(3)Cl3O9 cuboctahedra, and a faceface with one Co(2)O6 octahedra. All Co(3)-O(2) bond lengths are 2.03 Å. All Co(3)-O(3) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Co(1), and one Co(3) atom. In the second O site, O(1) is bonded in a linear geometry to three equivalent Ba(3) and two equivalent Co(1) atoms. In the third O site, O(2) is bonded to one Ba(2), three equivalent Ba(1), one Co(2), and one Co(3) atom to form distorted OBa4Co2 octahedra that share corners with eleven equivalent O(2)Ba4Co2 octahedra, a cornercorner with one Cl(1)Ba5 trigonal bipyramid, edges with two equivalent O(2)Ba4Co2 octahedra, and faces with six equivalent O(2)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Cl(1) is bonded to two equivalent Ba(2) and three equivalent Ba(3) atoms to form ClBa5 trigonal bipyramids that share corners with six equivalent O(2)Ba4Co2 octahedra and corners with six equivalent Cl(1)Ba5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

[CIF] data_Ba5Co5ClO13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.785 _cell_length_b 5.785 _cell_length_c 24.784 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Co5ClO13 _chemical_formula_sum 'Ba10 Co10 Cl2 O26' _cell_volume 718.251 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.333 0.667 0.540 1.0 Ba Ba1 1 0.667 0.333 0.040 1.0 Ba Ba2 1 0.667 0.333 0.460 1.0 Ba Ba3 1 0.333 0.667 0.960 1.0 Ba Ba4 1 0.333 0.667 0.127 1.0 Ba Ba5 1 0.667 0.333 0.627 1.0 Ba Ba6 1 0.667 0.333 0.873 1.0 Ba Ba7 1 0.333 0.667 0.373 1.0 Ba Ba8 1 0.000 0.000 0.750 1.0 Ba Ba9 1 0.000 0.000 0.250 1.0 Co Co10 1 0.667 0.333 0.177 1.0 Co Co11 1 0.000 0.000 0.000 1.0 Co Co12 1 0.333 0.667 0.677 1.0 Co Co13 1 0.000 0.000 0.500 1.0 Co Co14 1 0.667 0.333 0.323 1.0 Co Co15 1 0.333 0.667 0.823 1.0 Co Co16 1 0.000 0.000 0.897 1.0 Co Co17 1 0.000 0.000 0.397 1.0 Co Co18 1 0.000 0.000 0.103 1.0 Co Co19 1 0.000 0.000 0.603 1.0 Cl Cl20 1 0.667 0.333 0.750 1.0 Cl Cl21 1 0.333 0.667 0.250 1.0 O O22 1 0.667 0.333 0.250 1.0 O O23 1 0.333 0.667 0.750 1.0 O O24 1 0.148 0.297 0.048 1.0 O O25 1 0.703 0.852 0.048 1.0 O O26 1 0.148 0.852 0.048 1.0 O O27 1 0.852 0.148 0.548 1.0 O O28 1 0.852 0.148 0.952 1.0 O O29 1 0.852 0.703 0.548 1.0 O O30 1 0.297 0.148 0.548 1.0 O O31 1 0.703 0.852 0.452 1.0 O O32 1 0.148 0.297 0.452 1.0 O O33 1 0.852 0.703 0.952 1.0 O O34 1 0.297 0.148 0.952 1.0 O O35 1 0.148 0.852 0.452 1.0 O O36 1 0.838 0.675 0.148 1.0 O O37 1 0.325 0.162 0.148 1.0 O O38 1 0.838 0.162 0.148 1.0 O O39 1 0.162 0.838 0.648 1.0 O O40 1 0.162 0.838 0.852 1.0 O O41 1 0.162 0.325 0.648 1.0 O O42 1 0.675 0.838 0.648 1.0 O O43 1 0.325 0.162 0.352 1.0 O O44 1 0.838 0.162 0.352 1.0 O O45 1 0.675 0.838 0.852 1.0 O O46 1 0.838 0.675 0.352 1.0 O O47 1 0.162 0.325 0.852 1.0 [/CIF]

Hg3Si

P6_3/mmc

hexagonal

Hg3Si crystallizes in the hexagonal P6_3/mmc space group. Hg(1) is bonded in a 8-coordinate geometry to six equivalent Hg(1) and two equivalent Si(1) atoms. Si(1) is bonded in a 6-coordinate geometry to six equivalent Hg(1) atoms.

Hg3Si crystallizes in the hexagonal P6_3/mmc space group. Hg(1) is bonded in a 8-coordinate geometry to six equivalent Hg(1) and two equivalent Si(1) atoms. There are four shorter (3.11 Å) and two longer (3.30 Å) Hg(1)-Hg(1) bond lengths. Both Hg(1)-Si(1) bond lengths are 2.95 Å. Si(1) is bonded in a 6-coordinate geometry to six equivalent Hg(1) atoms.

[CIF] data_SiHg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.998 _cell_length_b 6.998 _cell_length_c 4.509 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiHg3 _chemical_formula_sum 'Si2 Hg6' _cell_volume 191.234 _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 Si Si0 1 0.333 0.667 0.750 1.0 Si Si1 1 0.667 0.333 0.250 1.0 Hg Hg2 1 0.176 0.353 0.250 1.0 Hg Hg3 1 0.647 0.824 0.250 1.0 Hg Hg4 1 0.176 0.824 0.250 1.0 Hg Hg5 1 0.824 0.647 0.750 1.0 Hg Hg6 1 0.353 0.176 0.750 1.0 Hg Hg7 1 0.824 0.176 0.750 1.0 [/CIF]

CoFeTiAl

F-43m

cubic

CoFeTiAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. Ti(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Co(1) atoms. Fe(1) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Al(1) atoms. Co(1) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Al(1) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Co(1) atoms.

CoFeTiAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. Ti(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Co(1) atoms. All Ti(1)-Fe(1) bond lengths are 2.52 Å. All Ti(1)-Co(1) bond lengths are 2.52 Å. Fe(1) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Al(1) atoms. All Fe(1)-Al(1) bond lengths are 2.52 Å. Co(1) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Al(1) atoms. All Co(1)-Al(1) bond lengths are 2.52 Å. Al(1) is bonded in a body-centered cubic geometry to four equivalent Fe(1) and four equivalent Co(1) atoms.

[CIF] data_TiAlFeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.108 _cell_length_b 4.108 _cell_length_c 4.108 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlFeCo _chemical_formula_sum 'Ti1 Al1 Fe1 Co1' _cell_volume 49.023 _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 0.500 0.500 0.500 1.0 Al Al1 1 0.000 0.000 0.000 1.0 Fe Fe2 1 0.250 0.250 0.250 1.0 Co Co3 1 0.750 0.750 0.750 1.0 [/CIF]

AgIn(S0.5Se0.5)2

I2_12_12_1

orthorhombic

AgIn(S0.5Se0.5)2 is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Ag(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form AgSe2S2 tetrahedra that share corners with four equivalent Ag(1)Se2S2 tetrahedra and corners with eight equivalent In(1)Se2S2 tetrahedra. In(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form InSe2S2 tetrahedra that share corners with four equivalent In(1)Se2S2 tetrahedra and corners with eight equivalent Ag(1)Se2S2 tetrahedra. Se(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form SeIn2Ag2 tetrahedra that share corners with four equivalent Se(1)In2Ag2 tetrahedra and corners with eight equivalent S(1)In2Ag2 tetrahedra. S(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form SIn2Ag2 tetrahedra that share corners with four equivalent S(1)In2Ag2 tetrahedra and corners with eight equivalent Se(1)In2Ag2 tetrahedra.

AgIn(S0.5Se0.5)2 is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Ag(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form AgSe2S2 tetrahedra that share corners with four equivalent Ag(1)Se2S2 tetrahedra and corners with eight equivalent In(1)Se2S2 tetrahedra. Both Ag(1)-Se(1) bond lengths are 2.68 Å. Both Ag(1)-S(1) bond lengths are 2.60 Å. In(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form InSe2S2 tetrahedra that share corners with four equivalent In(1)Se2S2 tetrahedra and corners with eight equivalent Ag(1)Se2S2 tetrahedra. Both In(1)-Se(1) bond lengths are 2.63 Å. Both In(1)-S(1) bond lengths are 2.53 Å. Se(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form SeIn2Ag2 tetrahedra that share corners with four equivalent Se(1)In2Ag2 tetrahedra and corners with eight equivalent S(1)In2Ag2 tetrahedra. S(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form SIn2Ag2 tetrahedra that share corners with four equivalent S(1)In2Ag2 tetrahedra and corners with eight equivalent Se(1)In2Ag2 tetrahedra.

[CIF] data_InAgSeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.304 _cell_length_b 7.304 _cell_length_c 7.304 _cell_angle_alpha 130.961 _cell_angle_beta 130.715 _cell_angle_gamma 72.070 _symmetry_Int_Tables_number 1 _chemical_formula_structural InAgSeS _chemical_formula_sum 'In2 Ag2 Se2 S2' _cell_volume 218.076 _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 In In0 1 0.130 0.880 0.250 1.0 In In1 1 0.370 0.620 0.750 1.0 Ag Ag2 1 0.633 0.383 0.250 1.0 Ag Ag3 1 0.867 0.117 0.750 1.0 Se Se4 1 0.250 0.503 0.253 1.0 Se Se5 1 0.750 0.997 0.247 1.0 S S6 1 0.487 0.250 0.737 1.0 S S7 1 0.013 0.750 0.763 1.0 [/CIF]

Yb2PbS4

Pnma

orthorhombic

Yb2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form YbS6 octahedra that share corners with four equivalent Pb(1)S5 square pyramids, edges with four equivalent Yb(1)S6 octahedra, and edges with three equivalent Pb(1)S5 square pyramids. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms. Pb(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted PbS5 square pyramids that share corners with four equivalent Yb(1)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, and edges with two equivalent Pb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 9-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), three equivalent Yb(1), and two equivalent Pb(1) atoms to form SYb4Pb2 octahedra that share corners with three equivalent S(4)Yb3Pb trigonal pyramids, edges with four equivalent S(1)Yb4Pb2 octahedra, and edges with three equivalent S(4)Yb3Pb trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Yb(1), two equivalent Yb(2), and two equivalent Pb(1) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to three equivalent Yb(2) and two equivalent S(3) atoms. In the fourth S site, S(4) is bonded to one Yb(2), two equivalent Yb(1), and one Pb(1) atom to form distorted SYb3Pb trigonal pyramids that share corners with three equivalent S(1)Yb4Pb2 octahedra, corners with two equivalent S(4)Yb3Pb trigonal pyramids, and edges with three equivalent S(1)Yb4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°.

Yb2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form YbS6 octahedra that share corners with four equivalent Pb(1)S5 square pyramids, edges with four equivalent Yb(1)S6 octahedra, and edges with three equivalent Pb(1)S5 square pyramids. The Yb(1)-S(2) bond length is 2.70 Å. Both Yb(1)-S(4) bond lengths are 2.70 Å. There is one shorter (2.85 Å) and two longer (2.88 Å) Yb(1)-S(1) bond lengths. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one S(1), one S(4), two equivalent S(2), and three equivalent S(3) atoms. The Yb(2)-S(1) bond length is 2.87 Å. The Yb(2)-S(4) bond length is 2.75 Å. Both Yb(2)-S(2) bond lengths are 2.75 Å. There is one shorter (2.78 Å) and two longer (3.10 Å) Yb(2)-S(3) bond lengths. Pb(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted PbS5 square pyramids that share corners with four equivalent Yb(1)S6 octahedra, edges with three equivalent Yb(1)S6 octahedra, and edges with two equivalent Pb(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 9-61°. The Pb(1)-S(4) bond length is 2.62 Å. Both Pb(1)-S(1) bond lengths are 2.98 Å. Both Pb(1)-S(2) bond lengths are 2.90 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), three equivalent Yb(1), and two equivalent Pb(1) atoms to form SYb4Pb2 octahedra that share corners with three equivalent S(4)Yb3Pb trigonal pyramids, edges with four equivalent S(1)Yb4Pb2 octahedra, and edges with three equivalent S(4)Yb3Pb trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Yb(1), two equivalent Yb(2), and two equivalent Pb(1) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to three equivalent Yb(2) and two equivalent S(3) atoms. Both S(3)-S(3) bond lengths are 2.25 Å. In the fourth S site, S(4) is bonded to one Yb(2), two equivalent Yb(1), and one Pb(1) atom to form distorted SYb3Pb trigonal pyramids that share corners with three equivalent S(1)Yb4Pb2 octahedra, corners with two equivalent S(4)Yb3Pb trigonal pyramids, and edges with three equivalent S(1)Yb4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°.

[CIF] data_Yb2PbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.053 _cell_length_b 12.265 _cell_length_c 13.916 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2PbS4 _chemical_formula_sum 'Yb8 Pb4 S16' _cell_volume 691.830 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.250 0.546 0.887 1.0 Yb Yb1 1 0.250 0.046 0.613 1.0 Yb Yb2 1 0.750 0.454 0.113 1.0 Yb Yb3 1 0.750 0.954 0.387 1.0 Yb Yb4 1 0.250 0.659 0.385 1.0 Yb Yb5 1 0.250 0.159 0.115 1.0 Yb Yb6 1 0.750 0.341 0.615 1.0 Yb Yb7 1 0.750 0.841 0.885 1.0 Pb Pb8 1 0.250 0.726 0.144 1.0 Pb Pb9 1 0.250 0.226 0.356 1.0 Pb Pb10 1 0.750 0.274 0.856 1.0 Pb Pb11 1 0.750 0.774 0.644 1.0 S S12 1 0.250 0.851 0.502 1.0 S S13 1 0.250 0.351 0.998 1.0 S S14 1 0.750 0.149 0.498 1.0 S S15 1 0.750 0.649 0.002 1.0 S S16 1 0.250 0.736 0.789 1.0 S S17 1 0.250 0.236 0.711 1.0 S S18 1 0.750 0.264 0.211 1.0 S S19 1 0.750 0.764 0.289 1.0 S S20 1 0.250 0.509 0.534 1.0 S S21 1 0.250 0.009 0.966 1.0 S S22 1 0.750 0.491 0.466 1.0 S S23 1 0.750 0.991 0.034 1.0 S S24 1 0.250 0.532 0.222 1.0 S S25 1 0.250 0.032 0.278 1.0 S S26 1 0.750 0.468 0.778 1.0 S S27 1 0.750 0.968 0.722 1.0 [/CIF]

DyF3

Pnma

orthorhombic

DyF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to three equivalent Dy(1) atoms. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to three equivalent Dy(1) atoms.

DyF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 9-coordinate geometry to three equivalent F(1) and six equivalent F(2) atoms. There are a spread of Dy(1)-F(1) bond distances ranging from 2.29-2.48 Å. There are four shorter (2.29 Å) and two longer (2.30 Å) Dy(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to three equivalent Dy(1) atoms. In the second F site, F(1) is bonded in a distorted trigonal planar geometry to three equivalent Dy(1) atoms.

[CIF] data_DyF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.349 _cell_length_b 6.370 _cell_length_c 6.843 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyF3 _chemical_formula_sum 'Dy4 F12' _cell_volume 189.581 _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 Dy Dy0 1 0.437 0.369 0.250 1.0 Dy Dy1 1 0.563 0.631 0.750 1.0 Dy Dy2 1 0.937 0.131 0.750 1.0 Dy Dy3 1 0.063 0.869 0.250 1.0 F F4 1 0.587 0.021 0.250 1.0 F F5 1 0.413 0.979 0.750 1.0 F F6 1 0.087 0.479 0.750 1.0 F F7 1 0.913 0.521 0.250 1.0 F F8 1 0.120 0.165 0.063 1.0 F F9 1 0.880 0.835 0.937 1.0 F F10 1 0.620 0.335 0.937 1.0 F F11 1 0.880 0.835 0.563 1.0 F F12 1 0.380 0.665 0.063 1.0 F F13 1 0.120 0.165 0.437 1.0 F F14 1 0.380 0.665 0.437 1.0 F F15 1 0.620 0.335 0.563 1.0 [/CIF]

MgFe2(CuS2)2

P-42m

tetragonal

MgFe2(CuS2)2 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2), four equivalent Cu(1), and four equivalent S(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms.

MgFe2(CuS2)2 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2), four equivalent Cu(1), and four equivalent S(1) atoms. Both Mg(1)-Fe(2) bond lengths are 2.60 Å. All Mg(1)-Cu(1) bond lengths are 2.67 Å. All Mg(1)-S(1) bond lengths are 2.43 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. All Fe(1)-S(1) bond lengths are 2.16 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. All Fe(2)-S(1) bond lengths are 2.23 Å. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. All Cu(1)-S(1) bond lengths are 2.40 Å. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms.

[CIF] data_MgFe2(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.205 _cell_length_b 5.335 _cell_length_c 5.335 _cell_angle_alpha 89.994 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe2(CuS2)2 _chemical_formula_sum 'Mg1 Fe2 Cu2 S4' _cell_volume 148.137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.500 0.000 1.0 Fe Fe1 1 0.500 0.000 0.500 1.0 Fe Fe2 1 0.500 0.500 0.000 1.0 Cu Cu3 1 0.000 0.500 0.500 1.0 Cu Cu4 1 0.000 0.000 0.000 1.0 S S5 1 0.716 0.245 0.745 1.0 S S6 1 0.284 0.755 0.745 1.0 S S7 1 0.284 0.245 0.255 1.0 S S8 1 0.716 0.755 0.255 1.0 [/CIF]

Pr(RuAl5)2

Cmcm

orthorhombic

Pr(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. Pr(1) is bonded in a 20-coordinate geometry to four equivalent Ru(1), two equivalent Al(2), two equivalent Al(4), four equivalent Al(1), four equivalent Al(3), and four equivalent Al(5) atoms. Ru(1) is bonded in a 10-coordinate geometry to two equivalent Pr(1), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Pr(1) and two equivalent Ru(1) atoms. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Pr(1) and two equivalent Ru(1) atoms. In the fifth Al site, Al(5) is bonded in a distorted linear geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms.

Pr(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. Pr(1) is bonded in a 20-coordinate geometry to four equivalent Ru(1), two equivalent Al(2), two equivalent Al(4), four equivalent Al(1), four equivalent Al(3), and four equivalent Al(5) atoms. All Pr(1)-Ru(1) bond lengths are 3.48 Å. Both Pr(1)-Al(2) bond lengths are 3.19 Å. Both Pr(1)-Al(4) bond lengths are 3.18 Å. There are two shorter (3.23 Å) and two longer (3.63 Å) Pr(1)-Al(1) bond lengths. There are two shorter (3.23 Å) and two longer (3.24 Å) Pr(1)-Al(3) bond lengths. All Pr(1)-Al(5) bond lengths are 3.34 Å. Ru(1) is bonded in a 10-coordinate geometry to two equivalent Pr(1), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. Both Ru(1)-Al(1) bond lengths are 2.58 Å. Both Ru(1)-Al(2) bond lengths are 2.75 Å. Both Ru(1)-Al(3) bond lengths are 2.61 Å. Both Ru(1)-Al(4) bond lengths are 2.66 Å. Both Ru(1)-Al(5) bond lengths are 2.57 Å. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Pr(1) and two equivalent Ru(1) atoms. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Pr(1) and two equivalent Ru(1) atoms. In the fifth Al site, Al(5) is bonded in a distorted linear geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms.

[CIF] data_Pr(Al5Ru)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.850 _cell_length_b 6.850 _cell_length_c 9.148 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 97.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(Al5Ru)2 _chemical_formula_sum 'Pr2 Al20 Ru4' _cell_volume 426.037 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.877 0.123 0.750 1.0 Pr Pr1 1 0.123 0.877 0.250 1.0 Al Al2 1 0.408 0.138 0.750 1.0 Al Al3 1 0.138 0.408 0.250 1.0 Al Al4 1 0.592 0.862 0.250 1.0 Al Al5 1 0.862 0.592 0.750 1.0 Al Al6 1 0.518 0.779 0.750 1.0 Al Al7 1 0.779 0.518 0.250 1.0 Al Al8 1 0.482 0.221 0.250 1.0 Al Al9 1 0.221 0.482 0.750 1.0 Al Al10 1 0.838 0.162 0.398 1.0 Al Al11 1 0.162 0.838 0.602 1.0 Al Al12 1 0.838 0.162 0.102 1.0 Al Al13 1 0.162 0.838 0.898 1.0 Al Al14 1 0.622 0.378 0.551 1.0 Al Al15 1 0.378 0.622 0.449 1.0 Al Al16 1 0.622 0.378 0.949 1.0 Al Al17 1 0.378 0.622 0.051 1.0 Al Al18 1 0.771 0.771 0.000 1.0 Al Al19 1 0.771 0.771 0.500 1.0 Al Al20 1 0.229 0.229 0.000 1.0 Al Al21 1 0.229 0.229 0.500 1.0 Ru Ru22 1 0.500 0.000 0.000 1.0 Ru Ru23 1 0.000 0.500 0.000 1.0 Ru Ru24 1 0.500 0.000 0.500 1.0 Ru Ru25 1 0.000 0.500 0.500 1.0 [/CIF]

LiTbSe2

P4/mmm

tetragonal

LiTbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LiSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Tb(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Tb(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form TbSe6 octahedra that share corners with six equivalent Tb(1)Se6 octahedra, edges with four equivalent Tb(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and four equivalent Tb(1) atoms to form SeLi2Tb4 octahedra that share corners with six equivalent Se(1)Li2Tb4 octahedra, edges with four equivalent Se(1)Li2Tb4 octahedra, and edges with eight equivalent Se(2)Li4Tb2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Li(1) and two equivalent Tb(1) atoms to form SeLi4Tb2 octahedra that share corners with six equivalent Se(2)Li4Tb2 octahedra, edges with four equivalent Se(2)Li4Tb2 octahedra, and edges with eight equivalent Se(1)Li2Tb4 octahedra. The corner-sharing octahedra are not tilted.

LiTbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LiSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Tb(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-Se(1) bond lengths are 2.80 Å. All Li(1)-Se(2) bond lengths are 2.90 Å. Tb(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form TbSe6 octahedra that share corners with six equivalent Tb(1)Se6 octahedra, edges with four equivalent Tb(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Both Tb(1)-Se(2) bond lengths are 2.80 Å. All Tb(1)-Se(1) bond lengths are 2.90 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and four equivalent Tb(1) atoms to form SeLi2Tb4 octahedra that share corners with six equivalent Se(1)Li2Tb4 octahedra, edges with four equivalent Se(1)Li2Tb4 octahedra, and edges with eight equivalent Se(2)Li4Tb2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Li(1) and two equivalent Tb(1) atoms to form SeLi4Tb2 octahedra that share corners with six equivalent Se(2)Li4Tb2 octahedra, edges with four equivalent Se(2)Li4Tb2 octahedra, and edges with eight equivalent Se(1)Li2Tb4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LiTbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.102 _cell_length_b 4.102 _cell_length_c 5.595 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTbSe2 _chemical_formula_sum 'Li1 Tb1 Se2' _cell_volume 94.151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Tb Tb1 1 0.500 0.500 0.500 1.0 Se Se2 1 0.000 0.000 0.500 1.0 Se Se3 1 0.500 0.500 0.000 1.0 [/CIF]

Zr4Ru2N

Fd-3m

cubic

Zr4Ru2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Ru(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ru(1) and two equivalent N(1) atoms. Ru(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.

Zr4Ru2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Ru(1) atoms. All Zr(1)-Ru(1) bond lengths are 2.72 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ru(1) and two equivalent N(1) atoms. Both Zr(2)-Ru(1) bond lengths are 2.88 Å. Both Zr(2)-N(1) bond lengths are 2.32 Å. Ru(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. N(1) is bonded to six equivalent Zr(2) atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.

[CIF] data_Zr4Ru2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.797 _cell_length_b 8.797 _cell_length_c 8.797 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Ru2N _chemical_formula_sum 'Zr16 Ru8 N4' _cell_volume 481.377 _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 0.125 0.625 0.625 1.0 Zr Zr1 1 0.625 0.125 0.625 1.0 Zr Zr2 1 0.625 0.625 0.125 1.0 Zr Zr3 1 0.625 0.625 0.625 1.0 Zr Zr4 1 0.816 0.816 0.184 1.0 Zr Zr5 1 0.184 0.184 0.816 1.0 Zr Zr6 1 0.816 0.184 0.816 1.0 Zr Zr7 1 0.184 0.816 0.184 1.0 Zr Zr8 1 0.184 0.816 0.816 1.0 Zr Zr9 1 0.816 0.184 0.184 1.0 Zr Zr10 1 0.434 0.434 0.066 1.0 Zr Zr11 1 0.066 0.066 0.434 1.0 Zr Zr12 1 0.434 0.066 0.434 1.0 Zr Zr13 1 0.066 0.434 0.066 1.0 Zr Zr14 1 0.066 0.434 0.434 1.0 Zr Zr15 1 0.434 0.066 0.066 1.0 Ru Ru16 1 0.761 0.413 0.413 1.0 Ru Ru17 1 0.413 0.761 0.413 1.0 Ru Ru18 1 0.413 0.413 0.761 1.0 Ru Ru19 1 0.413 0.413 0.413 1.0 Ru Ru20 1 0.489 0.837 0.837 1.0 Ru Ru21 1 0.837 0.489 0.837 1.0 Ru Ru22 1 0.837 0.837 0.489 1.0 Ru Ru23 1 0.837 0.837 0.837 1.0 N N24 1 0.625 0.125 0.125 1.0 N N25 1 0.125 0.625 0.125 1.0 N N26 1 0.125 0.125 0.625 1.0 N N27 1 0.125 0.125 0.125 1.0 [/CIF]

Li3Mn3FeO8

R-3m

trigonal

Li3Mn3FeO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with nine equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(2)Li2Mn2Fe square pyramids.

Li3Mn3FeO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Li(1)-O(1) bond lengths are 2.12 Å. All Li(1)-O(2) bond lengths are 2.14 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Mn(1)-O(1) bond lengths are 1.97 Å. All Mn(1)-O(2) bond lengths are 1.95 Å. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. All Fe(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with nine equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(2)Li2Mn2Fe square pyramids.

[CIF] data_Li3Mn3FeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.881 _cell_length_b 5.881 _cell_length_c 5.881 _cell_angle_alpha 57.629 _cell_angle_beta 57.629 _cell_angle_gamma 57.629 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn3FeO8 _chemical_formula_sum 'Li3 Mn3 Fe1 O8' _cell_volume 136.003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.000 1.0 Li Li1 1 0.500 0.000 0.000 1.0 Li Li2 1 0.000 0.000 0.500 1.0 Mn Mn3 1 0.500 0.000 0.500 1.0 Mn Mn4 1 0.000 0.500 0.500 1.0 Mn Mn5 1 0.500 0.500 0.000 1.0 Fe Fe6 1 0.000 0.000 0.000 1.0 O O7 1 0.258 0.258 0.258 1.0 O O8 1 0.762 0.259 0.762 1.0 O O9 1 0.259 0.762 0.762 1.0 O O10 1 0.742 0.742 0.742 1.0 O O11 1 0.762 0.762 0.259 1.0 O O12 1 0.238 0.741 0.238 1.0 O O13 1 0.741 0.238 0.238 1.0 O O14 1 0.238 0.238 0.741 1.0 [/CIF]

HoCoIn5

P4/mmm

tetragonal

HoCoIn5 crystallizes in the tetragonal P4/mmm space group. Ho(1) is bonded to four equivalent In(2) and eight equivalent In(1) atoms to form HoIn12 cuboctahedra that share corners with four equivalent Ho(1)In12 cuboctahedra, faces with four equivalent Ho(1)In12 cuboctahedra, and faces with four equivalent In(2)Ho4In8 cuboctahedra. Co(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 11-coordinate geometry to two equivalent Ho(1), two equivalent Co(1), two equivalent In(2), and five equivalent In(1) atoms. In the second In site, In(2) is bonded to four equivalent Ho(1) and eight equivalent In(1) atoms to form distorted InHo4In8 cuboctahedra that share corners with four equivalent In(2)Ho4In8 cuboctahedra, faces with four equivalent Ho(1)In12 cuboctahedra, and faces with four equivalent In(2)Ho4In8 cuboctahedra.

HoCoIn5 crystallizes in the tetragonal P4/mmm space group. Ho(1) is bonded to four equivalent In(2) and eight equivalent In(1) atoms to form HoIn12 cuboctahedra that share corners with four equivalent Ho(1)In12 cuboctahedra, faces with four equivalent Ho(1)In12 cuboctahedra, and faces with four equivalent In(2)Ho4In8 cuboctahedra. All Ho(1)-In(2) bond lengths are 3.21 Å. All Ho(1)-In(1) bond lengths are 3.21 Å. Co(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. All Co(1)-In(1) bond lengths are 2.69 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 11-coordinate geometry to two equivalent Ho(1), two equivalent Co(1), two equivalent In(2), and five equivalent In(1) atoms. Both In(1)-In(2) bond lengths are 3.21 Å. There is one shorter (2.87 Å) and four longer (3.21 Å) In(1)-In(1) bond lengths. In the second In site, In(2) is bonded to four equivalent Ho(1) and eight equivalent In(1) atoms to form distorted InHo4In8 cuboctahedra that share corners with four equivalent In(2)Ho4In8 cuboctahedra, faces with four equivalent Ho(1)In12 cuboctahedra, and faces with four equivalent In(2)Ho4In8 cuboctahedra.

[CIF] data_HoIn5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.537 _cell_length_b 4.537 _cell_length_c 7.426 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoIn5Co _chemical_formula_sum 'Ho1 In5 Co1' _cell_volume 152.876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.000 0.000 1.0 In In1 1 0.000 0.500 0.307 1.0 In In2 1 0.500 0.500 0.000 1.0 In In3 1 0.500 0.000 0.307 1.0 In In4 1 0.000 0.500 0.693 1.0 In In5 1 0.500 0.000 0.693 1.0 Co Co6 1 0.000 0.000 0.500 1.0 [/CIF]

NaNb2AsO8

P2_1/c

monoclinic

NaNb2AsO8 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to one O(2), one O(3), one O(6), one O(7), one O(8), and two equivalent O(1) atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, an edgeedge with one Na(1)O7 pentagonal bipyramid, and an edgeedge with one As(1)O4 tetrahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(8) atom. In the second Nb site, Nb(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 NbO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and edges with two equivalent Na(1)O7 pentagonal bipyramids. As(1) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form AsO4 tetrahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with two equivalent Na(1)O7 pentagonal bipyramids, and an edgeedge with one Na(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Nb(2), and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Nb(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Nb(2), and one As(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one As(1) atom.

NaNb2AsO8 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to one O(2), one O(3), one O(6), one O(7), one O(8), and two equivalent O(1) atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, an edgeedge with one Na(1)O7 pentagonal bipyramid, and an edgeedge with one As(1)O4 tetrahedra. The Na(1)-O(2) bond length is 2.79 Å. The Na(1)-O(3) bond length is 2.45 Å. The Na(1)-O(6) bond length is 2.66 Å. The Na(1)-O(7) bond length is 2.54 Å. The Na(1)-O(8) bond length is 2.75 Å. There is one shorter (2.47 Å) and one longer (2.58 Å) Na(1)-O(1) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(8) atom. The Nb(1)-O(1) bond length is 1.77 Å. The Nb(1)-O(4) bond length is 2.06 Å. The Nb(1)-O(5) bond length is 2.02 Å. The Nb(1)-O(6) bond length is 2.01 Å. The Nb(1)-O(8) bond length is 2.03 Å. In the second Nb site, Nb(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 NbO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and edges with two equivalent Na(1)O7 pentagonal bipyramids. The Nb(2)-O(2) bond length is 2.14 Å. The Nb(2)-O(3) bond length is 2.12 Å. The Nb(2)-O(4) bond length is 1.95 Å. The Nb(2)-O(5) bond length is 1.87 Å. The Nb(2)-O(6) bond length is 1.94 Å. The Nb(2)-O(7) bond length is 2.15 Å. As(1) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form AsO4 tetrahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with two equivalent Na(1)O7 pentagonal bipyramids, and an edgeedge with one Na(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 43-57°. The As(1)-O(2) bond length is 1.72 Å. The As(1)-O(3) bond length is 1.71 Å. The As(1)-O(7) bond length is 1.71 Å. The As(1)-O(8) bond length is 1.74 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Nb(2), and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Nb(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one Nb(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Nb(2), and one As(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one As(1) atom.

[CIF] data_NaNb2AsO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.760 _cell_length_b 4.982 _cell_length_c 15.352 _cell_angle_alpha 79.850 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNb2AsO8 _chemical_formula_sum 'Na4 Nb8 As4 O32' _cell_volume 659.431 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.022 0.463 0.619 1.0 Na Na1 1 0.522 0.537 0.881 1.0 Na Na2 1 0.978 0.537 0.381 1.0 Na Na3 1 0.478 0.463 0.119 1.0 Nb Nb4 1 0.793 0.949 0.019 1.0 Nb Nb5 1 0.207 0.051 0.981 1.0 Nb Nb6 1 0.293 0.051 0.481 1.0 Nb Nb7 1 0.707 0.949 0.519 1.0 Nb Nb8 1 0.571 0.546 0.361 1.0 Nb Nb9 1 0.929 0.546 0.861 1.0 Nb Nb10 1 0.071 0.454 0.139 1.0 Nb Nb11 1 0.429 0.454 0.639 1.0 As As12 1 0.739 0.110 0.734 1.0 As As13 1 0.239 0.890 0.766 1.0 As As14 1 0.761 0.110 0.234 1.0 As As15 1 0.261 0.890 0.266 1.0 O O16 1 0.625 0.777 0.996 1.0 O O17 1 0.558 0.230 0.746 1.0 O O18 1 0.379 0.674 0.742 1.0 O O19 1 0.121 0.674 0.242 1.0 O O20 1 0.048 0.185 0.062 1.0 O O21 1 0.892 0.652 0.107 1.0 O O22 1 0.375 0.223 0.004 1.0 O O23 1 0.713 0.304 0.433 1.0 O O24 1 0.108 0.348 0.893 1.0 O O25 1 0.879 0.326 0.758 1.0 O O26 1 0.244 0.206 0.701 1.0 O O27 1 0.783 0.103 0.625 1.0 O O28 1 0.875 0.777 0.496 1.0 O O29 1 0.608 0.652 0.607 1.0 O O30 1 0.452 0.185 0.562 1.0 O O31 1 0.213 0.696 0.067 1.0 O O32 1 0.287 0.696 0.567 1.0 O O33 1 0.217 0.897 0.375 1.0 O O34 1 0.756 0.794 0.299 1.0 O O35 1 0.942 0.230 0.246 1.0 O O36 1 0.058 0.770 0.754 1.0 O O37 1 0.125 0.223 0.504 1.0 O O38 1 0.442 0.770 0.254 1.0 O O39 1 0.256 0.206 0.201 1.0 O O40 1 0.717 0.103 0.125 1.0 O O41 1 0.621 0.326 0.258 1.0 O O42 1 0.787 0.304 0.933 1.0 O O43 1 0.548 0.815 0.438 1.0 O O44 1 0.952 0.815 0.938 1.0 O O45 1 0.744 0.794 0.799 1.0 O O46 1 0.283 0.897 0.875 1.0 O O47 1 0.392 0.348 0.393 1.0 [/CIF]

BaTiMnBiO6

F-43m

cubic

BaTiMnBiO6 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 Bi(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to twelve equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Ti(1), one Mn(1), and two equivalent Bi(1) atoms.

BaTiMnBiO6 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 Bi(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.83 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ti(1)-O(1) bond lengths are 1.97 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(1) bond lengths are 2.03 Å. Bi(1) is bonded to twelve equivalent O(1) atoms to form BiO12 cuboctahedra that share corners with twelve equivalent Bi(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Bi(1)-O(1) bond lengths are 2.83 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Ti(1), one Mn(1), and two equivalent Bi(1) atoms.

[CIF] data_BaTiMnBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.652 _cell_length_b 5.652 _cell_length_c 5.652 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTiMnBiO6 _chemical_formula_sum 'Ba1 Ti1 Mn1 Bi1 O6' _cell_volume 127.658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Ti Ti1 1 0.250 0.250 0.250 1.0 Mn Mn2 1 0.750 0.750 0.750 1.0 Bi Bi3 1 0.500 0.500 0.500 1.0 O O4 1 0.003 0.497 0.497 1.0 O O5 1 0.497 0.003 0.003 1.0 O O6 1 0.003 0.497 0.003 1.0 O O7 1 0.497 0.003 0.497 1.0 O O8 1 0.497 0.497 0.003 1.0 O O9 1 0.003 0.003 0.497 1.0 [/CIF]

LiUO3

Pm-3m

cubic

LiUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7439-93-2 atom inside a UO3 framework. In the UO3 framework, U(1) is bonded to six equivalent O(1) atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent U(1) atoms.

LiUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7439-93-2 atom inside a UO3 framework. In the UO3 framework, U(1) is bonded to six equivalent O(1) atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra are not tilted. All U(1)-O(1) bond lengths are 2.14 Å. O(1) is bonded in a linear geometry to two equivalent U(1) atoms.

[CIF] data_LiUO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.276 _cell_length_b 4.276 _cell_length_c 4.276 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiUO3 _chemical_formula_sum 'Li1 U1 O3' _cell_volume 78.198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 U U1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 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 [/CIF]

Sr2MgLa2MnO8

Pmm2

orthorhombic

Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(6), two equivalent O(8), and four equivalent O(10) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(7), two equivalent O(9), and four equivalent O(10) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(6), one O(7), and four equivalent O(10) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(7), two equivalent O(9), and four equivalent O(10) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(6), two equivalent O(8), and four equivalent O(10) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(8), one O(9), and four equivalent O(10) atoms to form MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Sr(3), one Sr(4), one Mg(2), one La(3), one La(4), and one Mn(2) atom to form distorted OSr2La2MgMn octahedra that share a cornercorner with one O(6)Sr2La3Mg octahedra, a cornercorner with one O(7)Sr2La3Mg octahedra, a cornercorner with one O(8)Sr3La2Mn octahedra, a cornercorner with one O(9)Sr3La2Mn octahedra, corners with two equivalent O(1)Sr2La2MgMn octahedra, corners with two equivalent O(3)Sr2La3Mg octahedra, corners with two equivalent O(5)Sr2La3Mn octahedra, corners with two equivalent O(2)Sr3La2Mg octahedra, corners with two equivalent O(4)Sr3La2Mn octahedra, edges with two equivalent O(1)Sr2La2MgMn octahedra, a faceface with one O(3)Sr2La3Mg octahedra, a faceface with one O(5)Sr2La3Mn octahedra, a faceface with one O(2)Sr3La2Mg octahedra, a faceface with one O(4)Sr3La2Mn octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the second O site, O(2) is bonded to one Sr(1), two equivalent Sr(3), one Mg(2), and two equivalent La(3) atoms to form distorted OSr3La2Mg octahedra that share a cornercorner with one O(3)Sr2La3Mg octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(2)Sr3La2Mg octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(6)Sr2La3Mg octahedra, edges with two equivalent O(8)Sr3La2Mn octahedra, edges with four equivalent O(5)Sr2La3Mn octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(4), one Mg(2), one La(1), and two equivalent La(4) atoms to form distorted OSr2La3Mg octahedra that share a cornercorner with one O(2)Sr3La2Mg octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(3)Sr2La3Mg octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(7)Sr2La3Mg octahedra, edges with two equivalent O(9)Sr3La2Mn octahedra, edges with four equivalent O(4)Sr3La2Mn octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(4), two equivalent La(4), and one Mn(2) atom to form distorted OSr3La2Mn octahedra that share a cornercorner with one O(5)Sr2La3Mn octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(4)Sr3La2Mn octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(7)Sr2La3Mg octahedra, edges with two equivalent O(9)Sr3La2Mn octahedra, edges with four equivalent O(3)Sr2La3Mg octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fifth O site, O(5) is bonded to two equivalent Sr(3), one La(2), two equivalent La(3), and one Mn(2) atom to form distorted OSr2La3Mn octahedra that share a cornercorner with one O(4)Sr3La2Mn octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(5)Sr2La3Mn octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(6)Sr2La3Mg octahedra, edges with two equivalent O(8)Sr3La2Mn octahedra, edges with four equivalent O(2)Sr3La2Mg octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), one Mg(1), one La(3), and two equivalent La(2) atoms to form distorted OSr2La3Mg octahedra that share a cornercorner with one O(7)Sr2La3Mg octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(6)Sr2La3Mg octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(5)Sr2La3Mn octahedra, edges with two equivalent O(2)Sr3La2Mg octahedra, edges with four equivalent O(8)Sr3La2Mn octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the seventh O site, O(7) is bonded to two equivalent Sr(2), one Mg(1), one La(4), and two equivalent La(1) atoms to form distorted OSr2La3Mg octahedra that share a cornercorner with one O(6)Sr2La3Mg octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(7)Sr2La3Mg octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(3)Sr2La3Mg octahedra, edges with two equivalent O(4)Sr3La2Mn octahedra, edges with four equivalent O(9)Sr3La2Mn octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the eighth O site, O(8) is bonded to one Sr(3), two equivalent Sr(1), two equivalent La(2), and one Mn(1) atom to form distorted OSr3La2Mn octahedra that share a cornercorner with one O(9)Sr3La2Mn octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(8)Sr3La2Mn octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(5)Sr2La3Mn octahedra, edges with two equivalent O(2)Sr3La2Mg octahedra, edges with four equivalent O(6)Sr2La3Mg octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the ninth O site, O(9) is bonded to one Sr(4), two equivalent Sr(2), two equivalent La(1), and one Mn(1) atom to form distorted OSr3La2Mn octahedra that share a cornercorner with one O(8)Sr3La2Mn octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(9)Sr3La2Mn octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(3)Sr2La3Mg octahedra, edges with two equivalent O(4)Sr3La2Mn octahedra, edges with four equivalent O(7)Sr2La3Mg octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the tenth O site, O(10) is bonded to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Mn(1) atom to form distorted OSr2La2MgMn octahedra that share a cornercorner with one O(3)Sr2La3Mg octahedra, a cornercorner with one O(5)Sr2La3Mn octahedra, a cornercorner with one O(2)Sr3La2Mg octahedra, a cornercorner with one O(4)Sr3La2Mn octahedra, corners with two equivalent O(10)Sr2La2MgMn octahedra, corners with two equivalent O(6)Sr2La3Mg octahedra, corners with two equivalent O(7)Sr2La3Mg octahedra, corners with two equivalent O(8)Sr3La2Mn octahedra, corners with two equivalent O(9)Sr3La2Mn octahedra, edges with two equivalent O(10)Sr2La2MgMn octahedra, a faceface with one O(6)Sr2La3Mg octahedra, a faceface with one O(7)Sr2La3Mg octahedra, a faceface with one O(8)Sr3La2Mn octahedra, a faceface with one O(9)Sr3La2Mn octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°.

Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(6), two equivalent O(8), and four equivalent O(10) atoms. The Sr(1)-O(2) bond length is 2.39 Å. Both Sr(1)-O(6) bond lengths are 2.78 Å. Both Sr(1)-O(8) bond lengths are 2.76 Å. All Sr(1)-O(10) bond lengths are 2.67 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(7), two equivalent O(9), and four equivalent O(10) atoms. The Sr(2)-O(4) bond length is 2.50 Å. Both Sr(2)-O(7) bond lengths are 2.78 Å. Both Sr(2)-O(9) bond lengths are 2.76 Å. All Sr(2)-O(10) bond lengths are 2.65 Å. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. The Sr(3)-O(8) bond length is 2.52 Å. Both Sr(3)-O(2) bond lengths are 2.77 Å. Both Sr(3)-O(5) bond lengths are 2.77 Å. All Sr(3)-O(1) bond lengths are 2.69 Å. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. The Sr(4)-O(9) bond length is 2.52 Å. Both Sr(4)-O(3) bond lengths are 2.79 Å. Both Sr(4)-O(4) bond lengths are 2.76 Å. All Sr(4)-O(1) bond lengths are 2.66 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(6), one O(7), and four equivalent O(10) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. The Mg(1)-O(6) bond length is 2.20 Å. The Mg(1)-O(7) bond length is 2.23 Å. All Mg(1)-O(10) bond lengths are 2.00 Å. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. The Mg(2)-O(2) bond length is 2.07 Å. The Mg(2)-O(3) bond length is 2.28 Å. All Mg(2)-O(1) bond lengths are 2.01 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(7), two equivalent O(9), and four equivalent O(10) atoms. The La(1)-O(3) bond length is 2.31 Å. Both La(1)-O(7) bond lengths are 2.79 Å. Both La(1)-O(9) bond lengths are 2.76 Å. All La(1)-O(10) bond lengths are 2.63 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(6), two equivalent O(8), and four equivalent O(10) atoms. The La(2)-O(5) bond length is 2.44 Å. Both La(2)-O(6) bond lengths are 2.79 Å. Both La(2)-O(8) bond lengths are 2.76 Å. All La(2)-O(10) bond lengths are 2.60 Å. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. The La(3)-O(6) bond length is 2.32 Å. Both La(3)-O(2) bond lengths are 2.77 Å. Both La(3)-O(5) bond lengths are 2.77 Å. All La(3)-O(1) bond lengths are 2.62 Å. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. The La(4)-O(7) bond length is 2.32 Å. Both La(4)-O(3) bond lengths are 2.79 Å. Both La(4)-O(4) bond lengths are 2.76 Å. All La(4)-O(1) bond lengths are 2.59 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(8), one O(9), and four equivalent O(10) atoms to form MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. The Mn(1)-O(8) bond length is 1.99 Å. The Mn(1)-O(9) bond length is 2.00 Å. All Mn(1)-O(10) bond lengths are 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. The Mn(2)-O(4) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 2.16 Å. All Mn(2)-O(1) bond lengths are 1.89 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Sr(3), one Sr(4), one Mg(2), one La(3), one La(4), and one Mn(2) atom to form distorted OSr2La2MgMn octahedra that share a cornercorner with one O(6)Sr2La3Mg octahedra, a cornercorner with one O(7)Sr2La3Mg octahedra, a cornercorner with one O(8)Sr3La2Mn octahedra, a cornercorner with one O(9)Sr3La2Mn octahedra, corners with two equivalent O(1)Sr2La2MgMn octahedra, corners with two equivalent O(3)Sr2La3Mg octahedra, corners with two equivalent O(5)Sr2La3Mn octahedra, corners with two equivalent O(2)Sr3La2Mg octahedra, corners with two equivalent O(4)Sr3La2Mn octahedra, edges with two equivalent O(1)Sr2La2MgMn octahedra, a faceface with one O(3)Sr2La3Mg octahedra, a faceface with one O(5)Sr2La3Mn octahedra, a faceface with one O(2)Sr3La2Mg octahedra, a faceface with one O(4)Sr3La2Mn octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 1-55°. In the second O site, O(2) is bonded to one Sr(1), two equivalent Sr(3), one Mg(2), and two equivalent La(3) atoms to form distorted OSr3La2Mg octahedra that share a cornercorner with one O(3)Sr2La3Mg octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(2)Sr3La2Mg octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(6)Sr2La3Mg octahedra, edges with two equivalent O(8)Sr3La2Mn octahedra, edges with four equivalent O(5)Sr2La3Mn octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(4), one Mg(2), one La(1), and two equivalent La(4) atoms to form distorted OSr2La3Mg octahedra that share a cornercorner with one O(2)Sr3La2Mg octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(3)Sr2La3Mg octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(7)Sr2La3Mg octahedra, edges with two equivalent O(9)Sr3La2Mn octahedra, edges with four equivalent O(4)Sr3La2Mn octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(4), two equivalent La(4), and one Mn(2) atom to form distorted OSr3La2Mn octahedra that share a cornercorner with one O(5)Sr2La3Mn octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(4)Sr3La2Mn octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(7)Sr2La3Mg octahedra, edges with two equivalent O(9)Sr3La2Mn octahedra, edges with four equivalent O(3)Sr2La3Mg octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fifth O site, O(5) is bonded to two equivalent Sr(3), one La(2), two equivalent La(3), and one Mn(2) atom to form distorted OSr2La3Mn octahedra that share a cornercorner with one O(4)Sr3La2Mn octahedra, corners with four equivalent O(10)Sr2La2MgMn octahedra, corners with four equivalent O(5)Sr2La3Mn octahedra, corners with eight equivalent O(1)Sr2La2MgMn octahedra, edges with two equivalent O(6)Sr2La3Mg octahedra, edges with two equivalent O(8)Sr3La2Mn octahedra, edges with four equivalent O(2)Sr3La2Mg octahedra, and faces with four equivalent O(1)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), one Mg(1), one La(3), and two equivalent La(2) atoms to form distorted OSr2La3Mg octahedra that share a cornercorner with one O(7)Sr2La3Mg octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(6)Sr2La3Mg octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(5)Sr2La3Mn octahedra, edges with two equivalent O(2)Sr3La2Mg octahedra, edges with four equivalent O(8)Sr3La2Mn octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the seventh O site, O(7) is bonded to two equivalent Sr(2), one Mg(1), one La(4), and two equivalent La(1) atoms to form distorted OSr2La3Mg octahedra that share a cornercorner with one O(6)Sr2La3Mg octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(7)Sr2La3Mg octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(3)Sr2La3Mg octahedra, edges with two equivalent O(4)Sr3La2Mn octahedra, edges with four equivalent O(9)Sr3La2Mn octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the eighth O site, O(8) is bonded to one Sr(3), two equivalent Sr(1), two equivalent La(2), and one Mn(1) atom to form distorted OSr3La2Mn octahedra that share a cornercorner with one O(9)Sr3La2Mn octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(8)Sr3La2Mn octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(5)Sr2La3Mn octahedra, edges with two equivalent O(2)Sr3La2Mg octahedra, edges with four equivalent O(6)Sr2La3Mg octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the ninth O site, O(9) is bonded to one Sr(4), two equivalent Sr(2), two equivalent La(1), and one Mn(1) atom to form distorted OSr3La2Mn octahedra that share a cornercorner with one O(8)Sr3La2Mn octahedra, corners with four equivalent O(1)Sr2La2MgMn octahedra, corners with four equivalent O(9)Sr3La2Mn octahedra, corners with eight equivalent O(10)Sr2La2MgMn octahedra, edges with two equivalent O(3)Sr2La3Mg octahedra, edges with two equivalent O(4)Sr3La2Mn octahedra, edges with four equivalent O(7)Sr2La3Mg octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the tenth O site, O(10) is bonded to one Sr(1), one Sr(2), one Mg(1), one La(1), one La(2), and one Mn(1) atom to form distorted OSr2La2MgMn octahedra that share a cornercorner with one O(3)Sr2La3Mg octahedra, a cornercorner with one O(5)Sr2La3Mn octahedra, a cornercorner with one O(2)Sr3La2Mg octahedra, a cornercorner with one O(4)Sr3La2Mn octahedra, corners with two equivalent O(10)Sr2La2MgMn octahedra, corners with two equivalent O(6)Sr2La3Mg octahedra, corners with two equivalent O(7)Sr2La3Mg octahedra, corners with two equivalent O(8)Sr3La2Mn octahedra, corners with two equivalent O(9)Sr3La2Mn octahedra, edges with two equivalent O(10)Sr2La2MgMn octahedra, a faceface with one O(6)Sr2La3Mg octahedra, a faceface with one O(7)Sr2La3Mg octahedra, a faceface with one O(8)Sr3La2Mn octahedra, a faceface with one O(9)Sr3La2Mn octahedra, and faces with four equivalent O(10)Sr2La2MgMn octahedra. The corner-sharing octahedral tilt angles range from 0-55°.

[CIF] data_Sr2La2MgMnO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.504 _cell_length_b 5.506 _cell_length_c 12.614 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2La2MgMnO8 _chemical_formula_sum 'Sr4 La4 Mg2 Mn2 O16' _cell_volume 382.277 _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 0.500 0.000 0.856 1.0 Sr Sr1 1 0.000 0.500 0.143 1.0 Sr Sr2 1 0.000 0.000 0.642 1.0 Sr Sr3 1 0.000 0.000 0.359 1.0 La La4 1 0.500 0.000 0.139 1.0 La La5 1 0.000 0.500 0.862 1.0 La La6 1 0.500 0.500 0.641 1.0 La La7 1 0.500 0.500 0.360 1.0 Mg Mg8 1 0.500 0.500 1.000 1.0 Mg Mg9 1 0.500 0.000 0.503 1.0 Mn Mn10 1 0.000 0.000 0.000 1.0 Mn Mn11 1 0.000 0.500 0.498 1.0 O O12 1 0.753 0.263 0.499 1.0 O O13 1 0.247 0.737 0.499 1.0 O O14 1 0.247 0.263 0.499 1.0 O O15 1 0.753 0.737 0.499 1.0 O O16 1 0.500 0.000 0.667 1.0 O O17 1 0.500 0.000 0.322 1.0 O O18 1 0.000 0.500 0.342 1.0 O O19 1 0.000 0.500 0.669 1.0 O O20 1 0.500 0.500 0.825 1.0 O O21 1 0.500 0.500 0.176 1.0 O O22 1 0.000 0.000 0.842 1.0 O O23 1 0.000 0.000 0.159 1.0 O O24 1 0.758 0.246 1.000 1.0 O O25 1 0.242 0.754 1.000 1.0 O O26 1 0.242 0.246 1.000 1.0 O O27 1 0.758 0.754 1.000 1.0 [/CIF]

Li4MnCo3O8

P-1

triclinic

Li4MnCo3O8 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Li site, Li(3) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with six equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with six equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, and edges with six equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

Li4MnCo3O8 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Li(1)-O(2) bond lengths are 2.17 Å. There are two shorter (2.10 Å) and two longer (2.20 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Li(2)-O(1) bond length is 2.16 Å. The Li(2)-O(3) bond length is 2.18 Å. There is one shorter (2.12 Å) and one longer (2.21 Å) Li(2)-O(2) bond length. There is one shorter (2.11 Å) and one longer (2.12 Å) Li(2)-O(4) bond length. In the third Li site, Li(3) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(3)-O(4) bond lengths are 2.16 Å. There are two shorter (2.11 Å) and two longer (2.21 Å) Li(3)-O(3) bond lengths. Mn(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Both Mn(1)-O(3) bond lengths are 2.06 Å. There are two shorter (1.93 Å) and two longer (2.19 Å) Mn(1)-O(4) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Co(1)-O(2) bond length is 2.09 Å. The Co(1)-O(4) bond length is 2.08 Å. There is one shorter (1.93 Å) and one longer (2.09 Å) Co(1)-O(1) bond length. There is one shorter (1.95 Å) and one longer (2.12 Å) Co(1)-O(3) bond length. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Co(2)-O(1) bond lengths are 2.08 Å. There are two shorter (1.93 Å) and two longer (2.10 Å) Co(2)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with six equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn2Co octahedra, an edgeedge with one O(4)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with six equivalent O(4)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, and edges with six equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

[CIF] data_Li4MnCo3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.937 _cell_length_b 5.186 _cell_length_c 9.843 _cell_angle_alpha 80.362 _cell_angle_beta 86.449 _cell_angle_gamma 88.634 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnCo3O8 _chemical_formula_sum 'Li4 Mn1 Co3 O8' _cell_volume 147.518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.501 0.750 0.251 1.0 Li Li2 1 0.000 0.500 0.500 1.0 Li Li3 1 0.499 0.250 0.749 1.0 Mn Mn4 1 0.500 0.000 0.500 1.0 Co Co5 1 0.001 0.753 0.751 1.0 Co Co6 1 0.500 0.500 0.000 1.0 Co Co7 1 0.999 0.247 0.249 1.0 O O8 1 0.509 0.861 0.870 1.0 O O9 1 0.010 0.609 0.119 1.0 O O10 1 0.510 0.355 0.370 1.0 O O11 1 0.033 0.115 0.624 1.0 O O12 1 0.491 0.139 0.130 1.0 O O13 1 0.967 0.885 0.376 1.0 O O14 1 0.490 0.645 0.630 1.0 O O15 1 0.990 0.391 0.881 1.0 [/CIF]

YCu6In6

Immm

orthorhombic

YCu6In6 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to four equivalent Cu(2), eight equivalent Cu(1), two equivalent In(1), two equivalent In(2), and four equivalent In(3) atoms to form distorted YIn8Cu12 hexagonal bipyramids that share corners with eight equivalent Y(1)In8Cu12 hexagonal bipyramids, faces with sixteen equivalent Cu(1)Y2In6Cu4 cuboctahedra, and faces with two equivalent Y(1)In8Cu12 hexagonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Y(1), two equivalent Cu(1), two equivalent Cu(2), two equivalent In(1), two equivalent In(2), and two equivalent In(3) atoms to form distorted CuY2In6Cu4 cuboctahedra that share corners with ten equivalent Cu(1)Y2In6Cu4 cuboctahedra, edges with four equivalent Cu(1)Y2In6Cu4 cuboctahedra, faces with six equivalent Cu(1)Y2In6Cu4 cuboctahedra, and faces with four equivalent Y(1)In8Cu12 hexagonal bipyramids. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to two equivalent Y(1), four equivalent Cu(1), two equivalent In(1), two equivalent In(2), and two equivalent In(3) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 8-coordinate geometry to one Y(1), two equivalent Cu(2), four equivalent Cu(1), and one In(1) atom. In the second In site, In(2) is bonded in a 7-coordinate geometry to one Y(1), two equivalent Cu(2), and four equivalent Cu(1) atoms. In the third In site, In(3) is bonded in a 8-coordinate geometry to two equivalent Y(1), two equivalent Cu(2), and four equivalent Cu(1) atoms.

YCu6In6 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to four equivalent Cu(2), eight equivalent Cu(1), two equivalent In(1), two equivalent In(2), and four equivalent In(3) atoms to form distorted YIn8Cu12 hexagonal bipyramids that share corners with eight equivalent Y(1)In8Cu12 hexagonal bipyramids, faces with sixteen equivalent Cu(1)Y2In6Cu4 cuboctahedra, and faces with two equivalent Y(1)In8Cu12 hexagonal bipyramids. All Y(1)-Cu(2) bond lengths are 3.47 Å. All Y(1)-Cu(1) bond lengths are 3.51 Å. Both Y(1)-In(1) bond lengths are 3.08 Å. Both Y(1)-In(2) bond lengths are 3.14 Å. All Y(1)-In(3) bond lengths are 3.18 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Y(1), two equivalent Cu(1), two equivalent Cu(2), two equivalent In(1), two equivalent In(2), and two equivalent In(3) atoms to form distorted CuY2In6Cu4 cuboctahedra that share corners with ten equivalent Cu(1)Y2In6Cu4 cuboctahedra, edges with four equivalent Cu(1)Y2In6Cu4 cuboctahedra, faces with six equivalent Cu(1)Y2In6Cu4 cuboctahedra, and faces with four equivalent Y(1)In8Cu12 hexagonal bipyramids. Both Cu(1)-Cu(1) bond lengths are 2.71 Å. Both Cu(1)-Cu(2) bond lengths are 2.67 Å. Both Cu(1)-In(1) bond lengths are 2.78 Å. Both Cu(1)-In(2) bond lengths are 2.78 Å. Both Cu(1)-In(3) bond lengths are 2.72 Å. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to two equivalent Y(1), four equivalent Cu(1), two equivalent In(1), two equivalent In(2), and two equivalent In(3) atoms. Both Cu(2)-In(1) bond lengths are 2.86 Å. Both Cu(2)-In(2) bond lengths are 2.80 Å. Both Cu(2)-In(3) bond lengths are 2.73 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 8-coordinate geometry to one Y(1), two equivalent Cu(2), four equivalent Cu(1), and one In(1) atom. The In(1)-In(1) bond length is 2.96 Å. In the second In site, In(2) is bonded in a 7-coordinate geometry to one Y(1), two equivalent Cu(2), and four equivalent Cu(1) atoms. In the third In site, In(3) is bonded in a 8-coordinate geometry to two equivalent Y(1), two equivalent Cu(2), and four equivalent Cu(1) atoms.

[CIF] data_Y(InCu)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.013 _cell_length_b 7.013 _cell_length_c 7.013 _cell_angle_alpha 134.497 _cell_angle_beta 99.008 _cell_angle_gamma 98.196 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(InCu)6 _chemical_formula_sum 'Y1 In6 Cu6' _cell_volume 226.895 _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 Y Y0 1 0.000 0.000 0.000 1.0 In In1 1 0.338 0.000 0.338 1.0 In In2 1 0.662 0.000 0.662 1.0 In In3 1 0.342 0.342 0.000 1.0 In In4 1 0.658 0.658 0.000 1.0 In In5 1 0.819 0.319 0.500 1.0 In In6 1 0.181 0.681 0.500 1.0 Cu Cu7 1 0.000 0.500 0.000 1.0 Cu Cu8 1 0.000 0.000 0.500 1.0 Cu Cu9 1 0.500 0.000 0.000 1.0 Cu Cu10 1 0.500 0.500 0.500 1.0 Cu Cu11 1 0.762 0.500 0.262 1.0 Cu Cu12 1 0.238 0.500 0.738 1.0 [/CIF]

Ba4OBr6

P6_3mc

hexagonal

Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent Br(1), and four equivalent Br(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent Br(1), and six equivalent Br(2) atoms. O(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with six equivalent Br(1)Ba4 tetrahedra and edges with three equivalent Br(1)Ba4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, and an edgeedge with one O(1)Ba4 tetrahedra. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Ba(2) and four equivalent Ba(1) atoms.

Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent Br(1), and four equivalent Br(2) atoms. The Ba(1)-O(1) bond length is 2.56 Å. There is one shorter (3.30 Å) and two longer (3.33 Å) Ba(1)-Br(1) bond lengths. There are two shorter (3.38 Å) and two longer (3.57 Å) Ba(1)-Br(2) bond lengths. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent Br(1), and six equivalent Br(2) atoms. The Ba(2)-O(1) bond length is 2.55 Å. All Ba(2)-Br(1) bond lengths are 3.46 Å. There are three shorter (3.38 Å) and three longer (3.95 Å) Ba(2)-Br(2) bond lengths. O(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form OBa4 tetrahedra that share corners with six equivalent Br(1)Ba4 tetrahedra and edges with three equivalent Br(1)Ba4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Ba(2) and three equivalent Ba(1) atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent O(1)Ba4 tetrahedra, corners with eight equivalent Br(1)Ba4 tetrahedra, and an edgeedge with one O(1)Ba4 tetrahedra. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Ba(2) and four equivalent Ba(1) atoms.

[CIF] data_Ba4Br6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.452 _cell_length_b 10.452 _cell_length_c 7.991 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Br6O _chemical_formula_sum 'Ba8 Br12 O2' _cell_volume 755.987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.199 0.801 0.000 1.0 Ba Ba1 1 0.333 0.667 0.419 1.0 Ba Ba2 1 0.602 0.801 0.000 1.0 Ba Ba3 1 0.801 0.199 0.500 1.0 Ba Ba4 1 0.398 0.199 0.500 1.0 Ba Ba5 1 0.801 0.602 0.500 1.0 Ba Ba6 1 0.667 0.333 0.919 1.0 Ba Ba7 1 0.199 0.398 0.000 1.0 Br Br8 1 0.715 0.857 0.393 1.0 Br Br9 1 0.531 0.469 0.209 1.0 Br Br10 1 0.143 0.285 0.393 1.0 Br Br11 1 0.285 0.143 0.893 1.0 Br Br12 1 0.857 0.715 0.893 1.0 Br Br13 1 0.857 0.143 0.893 1.0 Br Br14 1 0.061 0.531 0.709 1.0 Br Br15 1 0.469 0.939 0.709 1.0 Br Br16 1 0.143 0.857 0.393 1.0 Br Br17 1 0.531 0.061 0.209 1.0 Br Br18 1 0.469 0.531 0.709 1.0 Br Br19 1 0.939 0.469 0.209 1.0 O O20 1 0.333 0.667 0.100 1.0 O O21 1 0.667 0.333 0.600 1.0 [/CIF]

Li5Fe2Ni5O12

C2

monoclinic

Li5Fe2Ni5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(2), and one Ni(4) atom to form OLi3FeNi2 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi3 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(2)Li2FeNi3 octahedra, and edges with four equivalent O(4)Li2FeNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(2), and one Ni(4) atom to form OLi3FeNi2 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, edges with four equivalent O(3)Li3FeNi2 octahedra, and edges with four equivalent O(5)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi3 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(4)Li2FeNi3 octahedra, and edges with four equivalent O(6)Li2FeNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(2), and one Ni(4) atom to form OLi3FeNi2 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(5)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi3 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(2)Li2FeNi3 octahedra, and edges with four equivalent O(6)Li2FeNi3 octahedra. The corner-sharing octahedral tilt angles range from 3-7°.

Li5Fe2Ni5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(2) bond length is 2.19 Å. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.33 Å. The Li(1)-O(6) bond length is 2.07 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Li(2)-O(1) bond length is 2.19 Å. The Li(2)-O(2) bond length is 2.15 Å. The Li(2)-O(3) bond length is 2.11 Å. The Li(2)-O(4) bond length is 2.24 Å. The Li(2)-O(5) bond length is 2.06 Å. The Li(2)-O(6) bond length is 2.11 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(3)-O(1) bond lengths are 2.12 Å. Both Li(3)-O(3) bond lengths are 2.10 Å. Both Li(3)-O(5) bond lengths are 2.15 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(3) bond lengths are 2.01 Å. Both Fe(1)-O(5) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. Both Fe(2)-O(2) bond lengths are 2.05 Å. Both Fe(2)-O(4) bond lengths are 2.05 Å. Both Fe(2)-O(6) bond lengths are 2.02 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both Ni(1)-O(2) bond lengths are 2.04 Å. Both Ni(1)-O(4) bond lengths are 1.91 Å. Both Ni(1)-O(6) bond lengths are 2.11 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, a cornercorner with one Ni(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, an edgeedge with one Ni(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Ni(2)-O(1) bond length is 2.06 Å. The Ni(2)-O(2) bond length is 2.10 Å. The Ni(2)-O(3) bond length is 2.13 Å. The Ni(2)-O(4) bond length is 2.12 Å. The Ni(2)-O(5) bond length is 2.07 Å. The Ni(2)-O(6) bond length is 2.08 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. Both Ni(3)-O(2) bond lengths are 2.09 Å. Both Ni(3)-O(4) bond lengths are 2.11 Å. Both Ni(3)-O(6) bond lengths are 2.06 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Ni(4)-O(1) bond lengths are 1.91 Å. Both Ni(4)-O(3) bond lengths are 1.98 Å. Both Ni(4)-O(5) bond lengths are 1.93 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(2), and one Ni(4) atom to form OLi3FeNi2 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(3)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi3 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(2)Li2FeNi3 octahedra, and edges with four equivalent O(4)Li2FeNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(2), and one Ni(4) atom to form OLi3FeNi2 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, edges with four equivalent O(3)Li3FeNi2 octahedra, and edges with four equivalent O(5)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi3 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(4)Li2FeNi3 octahedra, and edges with four equivalent O(6)Li2FeNi3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(2), and one Ni(4) atom to form OLi3FeNi2 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(2)Li2FeNi3 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(6)Li2FeNi3 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, edges with four equivalent O(1)Li3FeNi2 octahedra, and edges with four equivalent O(5)Li3FeNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2FeNi3 octahedra that share a cornercorner with one O(2)Li2FeNi3 octahedra, a cornercorner with one O(4)Li2FeNi3 octahedra, a cornercorner with one O(6)Li2FeNi3 octahedra, a cornercorner with one O(1)Li3FeNi2 octahedra, a cornercorner with one O(3)Li3FeNi2 octahedra, a cornercorner with one O(5)Li3FeNi2 octahedra, an edgeedge with one O(4)Li2FeNi3 octahedra, an edgeedge with one O(1)Li3FeNi2 octahedra, an edgeedge with one O(3)Li3FeNi2 octahedra, an edgeedge with one O(5)Li3FeNi2 octahedra, edges with four equivalent O(2)Li2FeNi3 octahedra, and edges with four equivalent O(6)Li2FeNi3 octahedra. The corner-sharing octahedral tilt angles range from 3-7°.

[CIF] data_Li5Fe2Ni5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.099 _cell_length_b 5.099 _cell_length_c 9.787 _cell_angle_alpha 84.858 _cell_angle_beta 84.858 _cell_angle_gamma 120.588 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Fe2Ni5O12 _chemical_formula_sum 'Li5 Fe2 Ni5 O12' _cell_volume 215.419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.824 0.676 0.751 1.0 Li Li1 1 0.674 0.829 0.246 1.0 Li Li2 1 0.324 0.176 0.249 1.0 Li Li3 1 0.171 0.326 0.754 1.0 Li Li4 1 0.082 0.918 0.000 1.0 Fe Fe5 1 0.749 0.251 0.000 1.0 Fe Fe6 1 0.245 0.755 0.500 1.0 Ni Ni7 1 0.914 0.086 0.500 1.0 Ni Ni8 1 0.999 0.506 0.246 1.0 Ni Ni9 1 0.494 0.001 0.754 1.0 Ni Ni10 1 0.583 0.417 0.500 1.0 Ni Ni11 1 0.420 0.580 0.000 1.0 O O12 1 0.060 0.242 0.115 1.0 O O13 1 0.758 0.940 0.885 1.0 O O14 1 0.878 0.373 0.622 1.0 O O15 1 0.627 0.122 0.378 1.0 O O16 1 0.692 0.527 0.117 1.0 O O17 1 0.473 0.308 0.883 1.0 O O18 1 0.558 0.739 0.613 1.0 O O19 1 0.261 0.442 0.387 1.0 O O20 1 0.390 0.853 0.115 1.0 O O21 1 0.147 0.610 0.885 1.0 O O22 1 0.209 0.036 0.623 1.0 O O23 1 0.964 0.791 0.377 1.0 [/CIF]

Y3Cd

Pm-3m

cubic

Y3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Y(1) is bonded to eight equivalent Y(1) and four equivalent Cd(1) atoms to form distorted YY8Cd4 cuboctahedra that share corners with twelve equivalent Y(1)Y8Cd4 cuboctahedra, edges with eight equivalent Cd(1)Y12 cuboctahedra, edges with sixteen equivalent Y(1)Y8Cd4 cuboctahedra, faces with four equivalent Cd(1)Y12 cuboctahedra, and faces with fourteen equivalent Y(1)Y8Cd4 cuboctahedra. Cd(1) is bonded to twelve equivalent Y(1) atoms to form CdY12 cuboctahedra that share corners with twelve equivalent Cd(1)Y12 cuboctahedra, edges with twenty-four equivalent Y(1)Y8Cd4 cuboctahedra, faces with six equivalent Cd(1)Y12 cuboctahedra, and faces with twelve equivalent Y(1)Y8Cd4 cuboctahedra.

Y3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Y(1) is bonded to eight equivalent Y(1) and four equivalent Cd(1) atoms to form distorted YY8Cd4 cuboctahedra that share corners with twelve equivalent Y(1)Y8Cd4 cuboctahedra, edges with eight equivalent Cd(1)Y12 cuboctahedra, edges with sixteen equivalent Y(1)Y8Cd4 cuboctahedra, faces with four equivalent Cd(1)Y12 cuboctahedra, and faces with fourteen equivalent Y(1)Y8Cd4 cuboctahedra. All Y(1)-Y(1) bond lengths are 3.45 Å. All Y(1)-Cd(1) bond lengths are 3.45 Å. Cd(1) is bonded to twelve equivalent Y(1) atoms to form CdY12 cuboctahedra that share corners with twelve equivalent Cd(1)Y12 cuboctahedra, edges with twenty-four equivalent Y(1)Y8Cd4 cuboctahedra, faces with six equivalent Cd(1)Y12 cuboctahedra, and faces with twelve equivalent Y(1)Y8Cd4 cuboctahedra.

[CIF] data_Y3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.879 _cell_length_b 4.879 _cell_length_c 4.879 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Cd _chemical_formula_sum 'Y3 Cd1' _cell_volume 116.152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.500 0.500 1.0 Y Y1 1 0.500 0.000 0.500 1.0 Y Y2 1 0.500 0.500 0.000 1.0 Cd Cd3 1 0.000 0.000 0.000 1.0 [/CIF]

Mg15Ga

P-6m2

hexagonal

Mg15Ga crystallizes in the hexagonal P-6m2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six Mg(3,3) and six Mg(4,4) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with six Mg(3,3)Mg12 cuboctahedra; edges with twelve Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Ga(1)Mg12 cuboctahedra; faces with six Mg(4,4)Mg11Ga cuboctahedra; faces with six Mg(3,3)Mg12 cuboctahedra; and faces with six equivalent Mg(5)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(5); four equivalent Mg(2); four Mg(4,4); and two equivalent Ga(1) atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Ga2 cuboctahedra; corners with eight equivalent Mg(3)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(5)Mg12 cuboctahedra; edges with eight Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Mg(3)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with two equivalent Ga(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with ten Mg(4,4)Mg11Ga cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(5); four equivalent Mg(3); and four Mg(4,4) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg12 cuboctahedra; corners with six equivalent Mg(3)Mg12 cuboctahedra; corners with eight equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four equivalent Mg(3)Mg12 cuboctahedra; edges with four equivalent Mg(5)Mg12 cuboctahedra; edges with eight Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with four equivalent Mg(3)Mg12 cuboctahedra; and faces with ten Mg(4,4)Mg11Ga cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(5); four Mg(3,3); and four equivalent Mg(4) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg12 cuboctahedra; corners with six equivalent Mg(3)Mg12 cuboctahedra; corners with eight equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(3,3)Mg12 cuboctahedra; edges with four equivalent Mg(5)Mg12 cuboctahedra; edges with eight equivalent Mg(4)Mg11Ga cuboctahedra; faces with two equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with four Mg(3,3)Mg12 cuboctahedra; and faces with ten Mg(4,4)Mg11Ga cuboctahedra. In the fifth Mg site, Mg(4) is bonded to one Mg(1); two equivalent Mg(2); two Mg(3,3); two equivalent Mg(5); four Mg(4,4); and one Ga(1) atom to form distorted MgMg11Ga cuboctahedra that share corners with four equivalent Mg(5)Mg12 cuboctahedra; corners with fourteen Mg(4,4)Mg11Ga cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(5)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four Mg(4,4)Mg11Ga cuboctahedra; edges with four Mg(3,3)Mg12 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with five Mg(3,3)Mg12 cuboctahedra; and faces with six Mg(4,4)Mg11Ga cuboctahedra. In the sixth Mg site, Mg(4) is bonded to one Mg(1); two equivalent Mg(2); two Mg(3,3); two equivalent Mg(5); four equivalent Mg(4); and one Ga(1) atom to form distorted MgMg11Ga cuboctahedra that share corners with four equivalent Mg(5)Mg12 cuboctahedra; corners with fourteen Mg(4,4)Mg11Ga cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(5)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(4)Mg11Ga cuboctahedra; edges with four Mg(3,3)Mg12 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with five Mg(3,3)Mg12 cuboctahedra; and faces with six Mg(4,4)Mg11Ga cuboctahedra. In the seventh Mg site, Mg(5) is bonded to three equivalent Mg(2); three Mg(3,3); and six Mg(4,4) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(5)Mg12 cuboctahedra; corners with twelve Mg(4,4)Mg11Ga cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with six Mg(4,4)Mg11Ga cuboctahedra; edges with six Mg(3,3)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; faces with three Mg(3,3)Mg12 cuboctahedra; faces with three equivalent Ga(1)Mg12 cuboctahedra; and faces with six Mg(4,4)Mg11Ga cuboctahedra. Ga(1) is bonded to six equivalent Mg(2) and six Mg(4,4) atoms to form GaMg12 cuboctahedra that share corners with six equivalent Ga(1)Mg12 cuboctahedra; corners with twelve Mg(3,3)Mg12 cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with twelve Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with six Mg(4,4)Mg11Ga cuboctahedra; and faces with six equivalent Mg(5)Mg12 cuboctahedra.

Mg15Ga crystallizes in the hexagonal P-6m2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six Mg(3,3) and six Mg(4,4) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with six Mg(3,3)Mg12 cuboctahedra; edges with twelve Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Ga(1)Mg12 cuboctahedra; faces with six Mg(4,4)Mg11Ga cuboctahedra; faces with six Mg(3,3)Mg12 cuboctahedra; and faces with six equivalent Mg(5)Mg12 cuboctahedra. All Mg(1)-Mg(3,3) bond lengths are 3.15 Å. All Mg(1)-Mg(4,4) bond lengths are 3.17 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(5); four equivalent Mg(2); four Mg(4,4); and two equivalent Ga(1) atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Ga2 cuboctahedra; corners with eight equivalent Mg(3)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(5)Mg12 cuboctahedra; edges with eight Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Mg(3)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with two equivalent Ga(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Ga2 cuboctahedra; and faces with ten Mg(4,4)Mg11Ga cuboctahedra. Both Mg(2)-Mg(5) bond lengths are 3.13 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(4,4) bond lengths are 3.09 Å. Both Mg(2)-Ga(1) bond lengths are 3.15 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(5); four equivalent Mg(3); and four Mg(4,4) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg12 cuboctahedra; corners with six equivalent Mg(3)Mg12 cuboctahedra; corners with eight equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four equivalent Mg(3)Mg12 cuboctahedra; edges with four equivalent Mg(5)Mg12 cuboctahedra; edges with eight Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with four equivalent Mg(3)Mg12 cuboctahedra; and faces with ten Mg(4,4)Mg11Ga cuboctahedra. Both Mg(3)-Mg(5) bond lengths are 3.13 Å. There are two shorter (3.14 Å) and two longer (3.16 Å) Mg(3)-Mg(3) bond lengths. All Mg(3)-Mg(4,4) bond lengths are 3.18 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(5); four Mg(3,3); and four equivalent Mg(4) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ga(1)Mg12 cuboctahedra; corners with six equivalent Mg(3)Mg12 cuboctahedra; corners with eight equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with four Mg(3,3)Mg12 cuboctahedra; edges with four equivalent Mg(5)Mg12 cuboctahedra; edges with eight equivalent Mg(4)Mg11Ga cuboctahedra; faces with two equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with four Mg(3,3)Mg12 cuboctahedra; and faces with ten Mg(4,4)Mg11Ga cuboctahedra. Both Mg(3)-Mg(5) bond lengths are 3.13 Å. There is one shorter (3.14 Å) and one longer (3.16 Å) Mg(3)-Mg(3) bond length. All Mg(3)-Mg(4) bond lengths are 3.18 Å. In the fifth Mg site, Mg(4) is bonded to one Mg(1); two equivalent Mg(2); two Mg(3,3); two equivalent Mg(5); four Mg(4,4); and one Ga(1) atom to form distorted MgMg11Ga cuboctahedra that share corners with four equivalent Mg(5)Mg12 cuboctahedra; corners with fourteen Mg(4,4)Mg11Ga cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(5)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four Mg(4,4)Mg11Ga cuboctahedra; edges with four Mg(3,3)Mg12 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with five Mg(3,3)Mg12 cuboctahedra; and faces with six Mg(4,4)Mg11Ga cuboctahedra. Both Mg(4)-Mg(5) bond lengths are 3.15 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Mg(4)-Mg(4,4) bond lengths. The Mg(4)-Ga(1) bond length is 3.08 Å. In the sixth Mg site, Mg(4) is bonded to one Mg(1); two equivalent Mg(2); two Mg(3,3); two equivalent Mg(5); four equivalent Mg(4); and one Ga(1) atom to form distorted MgMg11Ga cuboctahedra that share corners with four equivalent Mg(5)Mg12 cuboctahedra; corners with fourteen Mg(4,4)Mg11Ga cuboctahedra; edges with two equivalent Mg(1)Mg12 cuboctahedra; edges with two equivalent Mg(5)Mg12 cuboctahedra; edges with two equivalent Ga(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with four equivalent Mg(4)Mg11Ga cuboctahedra; edges with four Mg(3,3)Mg12 cuboctahedra; a faceface with one Mg(1)Mg12 cuboctahedra; a faceface with one Ga(1)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with five Mg(3,3)Mg12 cuboctahedra; and faces with six Mg(4,4)Mg11Ga cuboctahedra. The Mg(4)-Mg(3) bond length is 3.18 Å. Both Mg(4)-Mg(5) bond lengths are 3.15 Å. The Mg(4)-Ga(1) bond length is 3.08 Å. In the seventh Mg site, Mg(5) is bonded to three equivalent Mg(2); three Mg(3,3); and six Mg(4,4) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(5)Mg12 cuboctahedra; corners with twelve Mg(4,4)Mg11Ga cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with six Mg(4,4)Mg11Ga cuboctahedra; edges with six Mg(3,3)Mg12 cuboctahedra; faces with two equivalent Mg(5)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with three equivalent Mg(1)Mg12 cuboctahedra; faces with three Mg(3,3)Mg12 cuboctahedra; faces with three equivalent Ga(1)Mg12 cuboctahedra; and faces with six Mg(4,4)Mg11Ga cuboctahedra. Ga(1) is bonded to six equivalent Mg(2) and six Mg(4,4) atoms to form GaMg12 cuboctahedra that share corners with six equivalent Ga(1)Mg12 cuboctahedra; corners with twelve Mg(3,3)Mg12 cuboctahedra; edges with six equivalent Mg(2)Mg10Ga2 cuboctahedra; edges with twelve Mg(4,4)Mg11Ga cuboctahedra; faces with two equivalent Mg(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Ga2 cuboctahedra; faces with six Mg(4,4)Mg11Ga cuboctahedra; and faces with six equivalent Mg(5)Mg12 cuboctahedra.

[CIF] data_Mg15Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.307 _cell_length_b 6.307 _cell_length_c 10.188 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg15Ga _chemical_formula_sum 'Mg15 Ga1' _cell_volume 350.970 _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 0.333 0.667 0.500 1.0 Mg Mg1 1 0.833 0.665 0.000 1.0 Mg Mg2 1 0.834 0.668 0.500 1.0 Mg Mg3 1 0.833 0.167 0.000 1.0 Mg Mg4 1 0.834 0.166 0.500 1.0 Mg Mg5 1 0.335 0.167 0.000 1.0 Mg Mg6 1 0.332 0.166 0.500 1.0 Mg Mg7 1 0.665 0.833 0.245 1.0 Mg Mg8 1 0.665 0.833 0.755 1.0 Mg Mg9 1 0.167 0.833 0.245 1.0 Mg Mg10 1 0.167 0.833 0.755 1.0 Mg Mg11 1 0.167 0.335 0.245 1.0 Mg Mg12 1 0.167 0.335 0.755 1.0 Mg Mg13 1 0.667 0.333 0.250 1.0 Mg Mg14 1 0.667 0.333 0.750 1.0 Ga Ga15 1 0.333 0.667 0.000 1.0 [/CIF]

Li7Fe5O12

C2

monoclinic

Li7Fe5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with four equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(5)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fourth O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(4)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(5)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°.

Li7Fe5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. Both Li(1)-O(1) bond lengths are 2.01 Å. Both Li(1)-O(3) bond lengths are 2.02 Å. Both Li(1)-O(5) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. The Li(2)-O(1) bond length is 2.02 Å. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(3) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.09 Å. The Li(2)-O(5) bond length is 2.10 Å. The Li(2)-O(6) bond length is 2.22 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Li(3)-O(1) bond length is 2.37 Å. The Li(3)-O(2) bond length is 2.06 Å. The Li(3)-O(3) bond length is 2.04 Å. The Li(3)-O(4) bond length is 2.16 Å. The Li(3)-O(5) bond length is 1.94 Å. The Li(3)-O(6) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. Both Li(4)-O(2) bond lengths are 2.23 Å. Both Li(4)-O(4) bond lengths are 2.02 Å. Both Li(4)-O(6) bond lengths are 2.05 Å. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. Both Li(5)-O(1) bond lengths are 2.05 Å. Both Li(5)-O(3) bond lengths are 2.08 Å. Both Li(5)-O(5) bond lengths are 2.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Both Fe(1)-O(2) bond lengths are 2.02 Å. Both Fe(1)-O(4) bond lengths are 2.01 Å. Both Fe(1)-O(6) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Fe(2)-O(1) bond length is 1.99 Å. The Fe(2)-O(2) bond length is 2.02 Å. The Fe(2)-O(3) bond length is 1.96 Å. The Fe(2)-O(4) bond length is 2.09 Å. The Fe(2)-O(5) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 2.02 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Both Fe(3)-O(2) bond lengths are 2.04 Å. Both Fe(3)-O(4) bond lengths are 2.00 Å. Both Fe(3)-O(6) bond lengths are 2.04 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Fe(4)-O(1) bond lengths are 1.87 Å. Both Fe(4)-O(3) bond lengths are 1.95 Å. Both Fe(4)-O(5) bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with four equivalent O(4)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(5)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fourth O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(4)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(4) atom to form OLi4Fe2 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(2)Li3Fe3 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(6)Li3Fe3 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(5)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share a cornercorner with one O(2)Li3Fe3 octahedra, a cornercorner with one O(4)Li3Fe3 octahedra, a cornercorner with one O(6)Li3Fe3 octahedra, a cornercorner with one O(1)Li4Fe2 octahedra, a cornercorner with one O(3)Li4Fe2 octahedra, a cornercorner with one O(5)Li4Fe2 octahedra, an edgeedge with one O(4)Li3Fe3 octahedra, an edgeedge with one O(1)Li4Fe2 octahedra, an edgeedge with one O(3)Li4Fe2 octahedra, an edgeedge with one O(5)Li4Fe2 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with four equivalent O(6)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°.

[CIF] data_Li7Fe5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.991 _cell_length_b 4.991 _cell_length_c 9.458 _cell_angle_alpha 85.638 _cell_angle_beta 85.638 _cell_angle_gamma 118.242 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Fe5O12 _chemical_formula_sum 'Li7 Fe5 O12' _cell_volume 205.263 _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 0.754 0.246 0.000 1.0 Li Li1 1 0.833 0.656 0.757 1.0 Li Li2 1 0.653 0.828 0.248 1.0 Li Li3 1 0.344 0.167 0.243 1.0 Li Li4 1 0.172 0.347 0.752 1.0 Li Li5 1 0.249 0.751 0.500 1.0 Li Li6 1 0.081 0.919 0.000 1.0 Fe Fe7 1 0.919 0.081 0.500 1.0 Fe Fe8 1 0.995 0.509 0.241 1.0 Fe Fe9 1 0.491 0.005 0.759 1.0 Fe Fe10 1 0.576 0.424 0.500 1.0 Fe Fe11 1 0.423 0.577 0.000 1.0 O O12 1 0.084 0.254 0.113 1.0 O O13 1 0.746 0.916 0.887 1.0 O O14 1 0.849 0.352 0.630 1.0 O O15 1 0.648 0.151 0.370 1.0 O O16 1 0.708 0.542 0.121 1.0 O O17 1 0.458 0.292 0.879 1.0 O O18 1 0.556 0.729 0.620 1.0 O O19 1 0.271 0.444 0.380 1.0 O O20 1 0.365 0.837 0.124 1.0 O O21 1 0.163 0.635 0.876 1.0 O O22 1 0.221 0.058 0.624 1.0 O O23 1 0.942 0.779 0.376 1.0 [/CIF]

MgCo2(AgO3)2

P-1

triclinic

MgCo2(AgO3)2 crystallizes in the triclinic P-1 space group. 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 edges with six equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with three equivalent Mg(1)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. Ag(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Co(1), and two equivalent Ag(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Co(1), and two equivalent Ag(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Co(1), and two equivalent Ag(1) atoms.

MgCo2(AgO3)2 crystallizes in the triclinic P-1 space group. 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 edges with six equivalent Co(1)O6 octahedra. Both Mg(1)-O(1) bond lengths are 2.06 Å. Both Mg(1)-O(2) bond lengths are 2.05 Å. Both Mg(1)-O(3) bond lengths are 2.06 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with three equivalent Mg(1)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. There is one shorter (1.91 Å) and one longer (1.93 Å) Co(1)-O(1) bond length. There is one shorter (1.90 Å) and one longer (1.94 Å) Co(1)-O(2) bond length. There is one shorter (1.90 Å) and one longer (1.94 Å) Co(1)-O(3) bond length. Ag(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There is one shorter (2.48 Å) and one longer (2.57 Å) Ag(1)-O(1) bond length. There is one shorter (2.49 Å) and one longer (2.57 Å) Ag(1)-O(2) bond length. There is one shorter (2.49 Å) and one longer (2.56 Å) Ag(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Co(1), and two equivalent Ag(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Co(1), and two equivalent Ag(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Co(1), and two equivalent Ag(1) atoms.

[CIF] data_MgCo2(AgO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.461 _cell_length_b 6.462 _cell_length_c 6.463 _cell_angle_alpha 45.958 _cell_angle_beta 45.860 _cell_angle_gamma 45.945 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo2(AgO3)2 _chemical_formula_sum 'Mg1 Co2 Ag2 O6' _cell_volume 126.979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.500 1.0 Co Co1 1 0.163 0.164 0.163 1.0 Co Co2 1 0.837 0.836 0.837 1.0 Ag Ag3 1 0.335 0.334 0.335 1.0 Ag Ag4 1 0.665 0.666 0.665 1.0 O O5 1 0.084 0.792 0.448 1.0 O O6 1 0.554 0.915 0.207 1.0 O O7 1 0.207 0.554 0.916 1.0 O O8 1 0.793 0.446 0.084 1.0 O O9 1 0.446 0.085 0.793 1.0 O O10 1 0.916 0.208 0.552 1.0 [/CIF]

Ti9O10

C2/m

monoclinic

Ti9O10 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form TiO5 square pyramids that share a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, a cornercorner with one Ti(2)O5 square pyramid, an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-8°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O5 square pyramids, edges with three equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(4)O6 octahedra, and edges with four equivalent Ti(2)O5 square pyramids. In the fourth Ti site, Ti(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O5 square pyramids, edges with six equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded to one Ti(4), two equivalent Ti(2), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the third O site, O(3) is bonded to one Ti(4), two equivalent Ti(2), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids.

Ti9O10 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two shorter (2.00 Å) and two longer (2.11 Å) Ti(1)-O(1) bond lengths. In the second Ti site, Ti(2) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form TiO5 square pyramids that share a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, a cornercorner with one Ti(2)O5 square pyramid, an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-8°. The Ti(2)-O(3) bond length is 2.08 Å. There is one shorter (1.96 Å) and one longer (2.07 Å) Ti(2)-O(1) bond length. There is one shorter (2.13 Å) and one longer (2.14 Å) Ti(2)-O(2) bond length. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O5 square pyramids, edges with three equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(4)O6 octahedra, and edges with four equivalent Ti(2)O5 square pyramids. Both Ti(3)-O(3) bond lengths are 2.06 Å. There are two shorter (2.07 Å) and two longer (2.15 Å) Ti(3)-O(2) bond lengths. In the fourth Ti site, Ti(4) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O5 square pyramids, edges with six equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O5 square pyramids. Both Ti(4)-O(3) bond lengths are 2.16 Å. All Ti(4)-O(2) bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded to one Ti(4), two equivalent Ti(2), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the third O site, O(3) is bonded to one Ti(4), two equivalent Ti(2), and two equivalent Ti(3) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids.

[CIF] data_Ti9O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.129 _cell_length_b 5.129 _cell_length_c 9.922 _cell_angle_alpha 84.220 _cell_angle_beta 84.220 _cell_angle_gamma 121.095 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti9O10 _chemical_formula_sum 'Ti9 O10' _cell_volume 218.799 _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 0.837 0.163 0.500 1.0 Ti Ti1 1 0.559 0.897 0.257 1.0 Ti Ti2 1 0.352 0.648 0.000 1.0 Ti Ti3 1 0.103 0.441 0.743 1.0 Ti Ti4 1 0.441 0.103 0.743 1.0 Ti Ti5 1 0.163 0.837 0.500 1.0 Ti Ti6 1 0.897 0.559 0.257 1.0 Ti Ti7 1 0.648 0.352 0.000 1.0 Ti Ti8 1 0.000 0.000 0.000 1.0 O O9 1 0.461 0.803 0.623 1.0 O O10 1 0.197 0.539 0.377 1.0 O O11 1 0.943 0.287 0.120 1.0 O O12 1 0.713 0.057 0.880 1.0 O O13 1 0.803 0.461 0.623 1.0 O O14 1 0.539 0.197 0.377 1.0 O O15 1 0.287 0.943 0.120 1.0 O O16 1 0.057 0.713 0.880 1.0 O O17 1 0.392 0.392 0.862 1.0 O O18 1 0.608 0.608 0.138 1.0 [/CIF]

Er2RuAg

Fm-3m

cubic

Er2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Ag(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

Er2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. Er(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Ag(1) atoms. All Er(1)-Ru(1) bond lengths are 2.99 Å. All Er(1)-Ag(1) bond lengths are 2.99 Å. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Er(1) atoms.

[CIF] data_Er2AgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.876 _cell_length_b 4.876 _cell_length_c 4.876 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2AgRu _chemical_formula_sum 'Er2 Ag1 Ru1' _cell_volume 81.980 _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 0.500 0.500 0.500 1.0 Er Er1 1 0.000 0.000 0.000 1.0 Ag Ag2 1 0.250 0.250 0.250 1.0 Ru Ru3 1 0.750 0.750 0.750 1.0 [/CIF]

Li5Mn2Fe3(PO4)6

P1

triclinic

Li5Mn2Fe3(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(15), one O(22), and one O(5) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) 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(1)O6 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) 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. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(4), 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, and a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) 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. 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 28-50°. 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 29-50°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 29-51°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 28-52°. 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 19-51°. 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 18-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(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 Mn(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), 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(2), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) 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(2), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(5), 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 Mn(1), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Mn(2), one Fe(3), and one P(4) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Mn(2), one Fe(3), and one P(5) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Mn(2), one Fe(3), and one P(6) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), 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 Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom.

Li5Mn2Fe3(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. The Li(1)-O(10) bond length is 2.10 Å. The Li(1)-O(14) bond length is 2.11 Å. The Li(1)-O(20) bond length is 2.22 Å. The Li(1)-O(3) bond length is 2.40 Å. The Li(1)-O(4) bond length is 2.29 Å. The Li(1)-O(8) bond length is 2.52 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(15), one O(22), and one O(5) atom. The Li(2)-O(11) bond length is 2.06 Å. The Li(2)-O(15) bond length is 2.29 Å. The Li(2)-O(22) bond length is 2.27 Å. The Li(2)-O(5) bond length is 1.92 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(22) atom. The Li(3)-O(13) bond length is 1.93 Å. The Li(3)-O(18) bond length is 2.29 Å. The Li(3)-O(19) bond length is 2.29 Å. The Li(3)-O(22) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. The Li(4)-O(11) bond length is 2.28 Å. The Li(4)-O(16) bond length is 1.92 Å. The Li(4)-O(17) bond length is 2.33 Å. The Li(4)-O(18) bond length is 2.03 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom. The Li(5)-O(11) bond length is 2.33 Å. The Li(5)-O(13) bond length is 1.97 Å. The Li(5)-O(16) bond length is 1.96 Å. The Li(5)-O(18) bond length is 2.35 Å. The Li(5)-O(22) bond length is 2.36 Å. The Li(5)-O(5) bond length is 2.00 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) 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(1)O6 octahedra. The Mn(1)-O(11) bond length is 2.20 Å. The Mn(1)-O(14) bond length is 2.27 Å. The Mn(1)-O(18) bond length is 2.25 Å. The Mn(1)-O(22) bond length is 2.22 Å. The Mn(1)-O(3) bond length is 2.27 Å. The Mn(1)-O(7) bond length is 2.18 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. The Mn(2)-O(10) bond length is 2.25 Å. The Mn(2)-O(15) bond length is 2.24 Å. The Mn(2)-O(17) bond length is 2.26 Å. The Mn(2)-O(19) bond length is 2.29 Å. The Mn(2)-O(6) bond length is 2.17 Å. The Mn(2)-O(8) bond length is 2.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) 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(1)-O(12) bond length is 1.93 Å. The Fe(1)-O(14) bond length is 2.10 Å. The Fe(1)-O(20) bond length is 2.05 Å. The Fe(1)-O(3) bond length is 2.13 Å. The Fe(1)-O(7) bond length is 2.07 Å. The Fe(1)-O(9) bond length is 1.94 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(4), 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, and a cornercorner with one P(6)O4 tetrahedra. The Fe(2)-O(1) bond length is 1.91 Å. The Fe(2)-O(10) bond length is 2.09 Å. The Fe(2)-O(2) bond length is 1.92 Å. The Fe(2)-O(4) bond length is 2.01 Å. The Fe(2)-O(6) bond length is 2.06 Å. The Fe(2)-O(8) bond length is 2.10 Å. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) 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(3)-O(15) bond length is 2.17 Å. The Fe(3)-O(17) bond length is 2.20 Å. The Fe(3)-O(19) bond length is 2.20 Å. The Fe(3)-O(21) bond length is 1.95 Å. The Fe(3)-O(23) bond length is 1.93 Å. The Fe(3)-O(24) bond length is 1.93 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 28-50°. The P(1)-O(24) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.56 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 29-50°. The P(2)-O(13) bond length is 1.51 Å. The P(2)-O(21) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 29-51°. The P(3)-O(10) bond length is 1.58 Å. The P(3)-O(14) bond length is 1.58 Å. The P(3)-O(16) bond length is 1.51 Å. The P(3)-O(23) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 28-52°. The P(4)-O(11) bond length is 1.56 Å. The P(4)-O(15) bond length is 1.58 Å. The P(4)-O(2) bond length is 1.52 Å. The P(4)-O(9) 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 19-51°. The P(5)-O(12) bond length is 1.54 Å. The P(5)-O(17) bond length is 1.58 Å. The P(5)-O(18) bond length is 1.56 Å. The P(5)-O(4) bond length is 1.53 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 Mn(1)O6 octahedra, a cornercorner with one Fe(1)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 18-48°. The P(6)-O(1) bond length is 1.53 Å. The P(6)-O(19) bond length is 1.58 Å. The P(6)-O(20) bond length is 1.54 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 Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(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 Mn(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), 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(2), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) 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(2), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(5), 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 Mn(1), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Mn(2), one Fe(3), and one P(4) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Mn(2), one Fe(3), and one P(5) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Mn(2), one Fe(3), and one P(6) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), 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 Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom.

[CIF] data_Li5Mn2Fe3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.548 _cell_length_b 8.624 _cell_length_c 8.633 _cell_angle_alpha 61.719 _cell_angle_beta 62.051 _cell_angle_gamma 61.974 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn2Fe3(PO4)6 _chemical_formula_sum 'Li5 Mn2 Fe3 P6 O24' _cell_volume 469.315 _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 0.754 0.143 0.356 1.0 Li Li1 1 0.198 0.851 0.662 1.0 Li Li2 1 0.662 0.196 0.852 1.0 Li Li3 1 0.852 0.661 0.197 1.0 Li Li4 1 0.845 0.840 0.845 1.0 Mn Mn5 1 0.008 0.997 0.992 1.0 Mn Mn6 1 0.488 0.507 0.500 1.0 Fe Fe7 1 0.149 0.147 0.141 1.0 Fe Fe8 1 0.352 0.357 0.353 1.0 Fe Fe9 1 0.650 0.651 0.657 1.0 P P10 1 0.054 0.752 0.453 1.0 P P11 1 0.452 0.053 0.755 1.0 P P12 1 0.753 0.452 0.054 1.0 P P13 1 0.256 0.542 0.957 1.0 P P14 1 0.548 0.959 0.257 1.0 P P15 1 0.950 0.254 0.539 1.0 O O16 1 0.112 0.321 0.478 1.0 O O17 1 0.334 0.491 0.107 1.0 O O18 1 0.050 0.916 0.264 1.0 O O19 1 0.522 0.107 0.325 1.0 O O20 1 0.034 0.810 0.603 1.0 O O21 1 0.246 0.594 0.422 1.0 O O22 1 0.255 0.069 0.909 1.0 O O23 1 0.440 0.239 0.587 1.0 O O24 1 0.189 0.386 0.996 1.0 O O25 1 0.598 0.420 0.250 1.0 O O26 1 0.099 0.733 0.946 1.0 O O27 1 0.380 0.009 0.200 1.0 O O28 1 0.604 0.026 0.818 1.0 O O29 1 0.903 0.252 0.074 1.0 O O30 1 0.407 0.567 0.758 1.0 O O31 1 0.815 0.602 0.031 1.0 O O32 1 0.565 0.761 0.410 1.0 O O33 1 0.737 0.942 0.097 1.0 O O34 1 0.754 0.409 0.570 1.0 O O35 1 0.968 0.193 0.388 1.0 O O36 1 0.492 0.889 0.697 1.0 O O37 1 0.947 0.097 0.730 1.0 O O38 1 0.692 0.493 0.893 1.0 O O39 1 0.889 0.689 0.499 1.0 [/CIF]

V5Se4

I4/m

tetragonal

V5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted square co-planar geometry to four equivalent Se(1) atoms. In the second V site, V(2) is bonded to five equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing VSe5 square pyramids. Se(1) is bonded in a 6-coordinate geometry to one V(1) and five equivalent V(2) atoms.

V5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted square co-planar geometry to four equivalent Se(1) atoms. All V(1)-Se(1) bond lengths are 2.64 Å. In the second V site, V(2) is bonded to five equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing VSe5 square pyramids. There are a spread of V(2)-Se(1) bond distances ranging from 2.46-2.53 Å. Se(1) is bonded in a 6-coordinate geometry to one V(1) and five equivalent V(2) atoms.

[CIF] data_V5Se4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.336 _cell_length_b 6.767 _cell_length_c 6.767 _cell_angle_alpha 86.517 _cell_angle_beta 75.730 _cell_angle_gamma 75.730 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5Se4 _chemical_formula_sum 'V5 Se4' _cell_volume 143.498 _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 0.617 0.691 0.074 1.0 V V2 1 0.383 0.309 0.926 1.0 V V3 1 0.308 0.074 0.309 1.0 V V4 1 0.692 0.926 0.691 1.0 Se Se5 1 0.723 0.341 0.213 1.0 Se Se6 1 0.277 0.659 0.787 1.0 Se Se7 1 0.064 0.213 0.659 1.0 Se Se8 1 0.936 0.787 0.341 1.0 [/CIF]

MgDy2Ge2

P4/mbm

tetragonal

MgDy2Ge2 crystallizes in the tetragonal P4/mbm space group. Mg(1) is bonded in a square co-planar geometry to four equivalent Ge(1) atoms. Dy(1) is bonded in a 6-coordinate geometry to six equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), six equivalent Dy(1), and one Ge(1) atom.

MgDy2Ge2 crystallizes in the tetragonal P4/mbm space group. Mg(1) is bonded in a square co-planar geometry to four equivalent Ge(1) atoms. All Mg(1)-Ge(1) bond lengths are 2.87 Å. Dy(1) is bonded in a 6-coordinate geometry to six equivalent Ge(1) atoms. There are two shorter (2.94 Å) and four longer (3.06 Å) Dy(1)-Ge(1) bond lengths. Ge(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), six equivalent Dy(1), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.52 Å.

[CIF] data_Dy2MgGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.236 _cell_length_b 7.236 _cell_length_c 4.222 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2MgGe2 _chemical_formula_sum 'Dy4 Mg2 Ge4' _cell_volume 221.075 _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 Dy Dy0 1 0.177 0.323 0.500 1.0 Dy Dy1 1 0.323 0.823 0.500 1.0 Dy Dy2 1 0.677 0.177 0.500 1.0 Dy Dy3 1 0.823 0.677 0.500 1.0 Mg Mg4 1 0.000 0.000 1.000 1.0 Mg Mg5 1 0.500 0.500 0.000 1.0 Ge Ge6 1 0.123 0.623 1.000 1.0 Ge Ge7 1 0.377 0.123 1.000 1.0 Ge Ge8 1 0.623 0.877 0.000 1.0 Ge Ge9 1 0.877 0.377 0.000 1.0 [/CIF]

Dy2B36Si9C

Cm

monoclinic

Dy2B36Si9C crystallizes in the monoclinic Cm space group. Dy(1) is bonded in a 18-coordinate geometry to one B(1), one B(10), one B(15), one B(17), one B(18), one B(2), one B(20), one B(3), one B(4), one B(6), one B(7), one B(9), one Si(1), one Si(2), one Si(3), one Si(4), one Si(5), and one Si(6) atom. There are twenty inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Dy(1), one B(11), one B(15), one B(16), one B(8), one B(9), and one Si(3) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Dy(1), one B(12), two equivalent B(10), two equivalent B(17), and one Si(4) atom. In the third B site, B(3) is bonded in a 7-coordinate geometry to one Dy(1), one B(13), one B(18), one B(19), one B(5), one B(6), and one Si(1) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Dy(1), one B(14), two equivalent B(20), two equivalent B(7), and one Si(2) atom. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(11), one B(15), one B(19), one B(3), one B(5), and one B(6) atom. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to one Dy(1), one B(11), one B(16), one B(18), one B(3), one B(5), and one B(7) atom. In the seventh B site, B(7) is bonded in a 7-coordinate geometry to one Dy(1), one B(12), one B(17), one B(20), one B(4), one B(6), and one B(7) atom. In the eighth B site, B(8) is bonded in a 6-coordinate geometry to one B(1), one B(13), one B(16), one B(18), one B(8), and one B(9) atom. In the ninth B site, B(9) is bonded in a 7-coordinate geometry to one Dy(1), one B(1), one B(10), one B(13), one B(15), one B(19), and one B(8) atom. In the tenth B site, B(10) is bonded in a 7-coordinate geometry to one Dy(1), one B(10), one B(14), one B(17), one B(2), one B(20), and one B(9) atom. In the eleventh B site, B(11) is bonded in a 6-coordinate geometry to one B(1), one B(15), one B(16), one B(5), one B(6), and one Si(7) atom. In the twelfth B site, B(12) is bonded in a 6-coordinate geometry to one B(2), two equivalent B(17), two equivalent B(7), and one Si(7) atom. In the thirteenth B site, B(13) is bonded in a distorted single-bond geometry to one B(18), one B(19), one B(3), one B(8), one B(9), and one C(1) atom. In the fourteenth B site, B(14) is bonded in a distorted single-bond geometry to one B(4), two equivalent B(10), two equivalent B(20), and one C(1) atom. In the fifteenth B site, B(15) is bonded in a 7-coordinate geometry to one Dy(1), one B(1), one B(11), one B(19), one B(5), one B(9), and one Si(2) atom. In the sixteenth B site, B(16) is bonded in a 6-coordinate geometry to one B(1), one B(11), one B(18), one B(6), one B(8), and one Si(1) atom. In the seventeenth B site, B(17) is bonded in a 7-coordinate geometry to one Dy(1), one B(10), one B(12), one B(2), one B(20), one B(7), and one Si(1) atom. In the eighteenth B site, B(18) is bonded in a 7-coordinate geometry to one Dy(1), one B(13), one B(16), one B(3), one B(6), one B(8), and one Si(4) atom. In the nineteenth B site, B(19) is bonded in a 6-coordinate geometry to one B(13), one B(15), one B(3), one B(5), one B(9), and one Si(3) atom. In the twentieth B site, B(20) is bonded in a 7-coordinate geometry to one Dy(1), one B(10), one B(14), one B(17), one B(4), one B(7), and one Si(3) atom. There are seven inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one Dy(1), one B(16), one B(17), one B(3), and one Si(5) atom. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to two equivalent Dy(1), one B(4), two equivalent B(15), and one Si(5) atom. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to one Dy(1), one B(1), one B(19), one B(20), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 6-coordinate geometry to two equivalent Dy(1), one B(2), two equivalent B(18), and one Si(6) atom. In the fifth Si site, Si(5) is bonded in a 6-coordinate geometry to two equivalent Dy(1), one Si(2), one Si(6), and two equivalent Si(1) atoms. In the sixth Si site, Si(6) is bonded in a distorted tetrahedral geometry to two equivalent Dy(1), one Si(4), one Si(5), and two equivalent Si(3) atoms. In the seventh Si site, Si(7) is bonded in a distorted tetrahedral geometry to one B(12), two equivalent B(11), and one C(1) atom. C(1) is bonded in a tetrahedral geometry to one B(14), two equivalent B(13), and one Si(7) atom.

Dy2B36Si9C crystallizes in the monoclinic Cm space group. Dy(1) is bonded in a 18-coordinate geometry to one B(1), one B(10), one B(15), one B(17), one B(18), one B(2), one B(20), one B(3), one B(4), one B(6), one B(7), one B(9), one Si(1), one Si(2), one Si(3), one Si(4), one Si(5), and one Si(6) atom. The Dy(1)-B(1) bond length is 2.93 Å. The Dy(1)-B(10) bond length is 2.77 Å. The Dy(1)-B(15) bond length is 2.81 Å. The Dy(1)-B(17) bond length is 2.79 Å. The Dy(1)-B(18) bond length is 2.85 Å. The Dy(1)-B(2) bond length is 2.94 Å. The Dy(1)-B(20) bond length is 2.83 Å. The Dy(1)-B(3) bond length is 2.95 Å. The Dy(1)-B(4) bond length is 2.96 Å. The Dy(1)-B(6) bond length is 2.79 Å. The Dy(1)-B(7) bond length is 2.79 Å. The Dy(1)-B(9) bond length is 2.77 Å. The Dy(1)-Si(1) bond length is 2.90 Å. The Dy(1)-Si(2) bond length is 2.87 Å. The Dy(1)-Si(3) bond length is 2.89 Å. The Dy(1)-Si(4) bond length is 2.86 Å. The Dy(1)-Si(5) bond length is 3.32 Å. The Dy(1)-Si(6) bond length is 3.33 Å. There are twenty inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Dy(1), one B(11), one B(15), one B(16), one B(8), one B(9), and one Si(3) atom. The B(1)-B(11) bond length is 1.76 Å. The B(1)-B(15) bond length is 1.81 Å. The B(1)-B(16) bond length is 1.80 Å. The B(1)-B(8) bond length is 1.77 Å. The B(1)-B(9) bond length is 1.77 Å. The B(1)-Si(3) bond length is 2.05 Å. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Dy(1), one B(12), two equivalent B(10), two equivalent B(17), and one Si(4) atom. The B(2)-B(12) bond length is 1.75 Å. Both B(2)-B(10) bond lengths are 1.78 Å. Both B(2)-B(17) bond lengths are 1.83 Å. The B(2)-Si(4) bond length is 2.11 Å. In the third B site, B(3) is bonded in a 7-coordinate geometry to one Dy(1), one B(13), one B(18), one B(19), one B(5), one B(6), and one Si(1) atom. The B(3)-B(13) bond length is 1.87 Å. The B(3)-B(18) bond length is 1.79 Å. The B(3)-B(19) bond length is 1.78 Å. The B(3)-B(5) bond length is 1.81 Å. The B(3)-B(6) bond length is 1.81 Å. The B(3)-Si(1) bond length is 2.06 Å. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Dy(1), one B(14), two equivalent B(20), two equivalent B(7), and one Si(2) atom. The B(4)-B(14) bond length is 1.87 Å. Both B(4)-B(20) bond lengths are 1.80 Å. Both B(4)-B(7) bond lengths are 1.82 Å. The B(4)-Si(2) bond length is 2.12 Å. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(11), one B(15), one B(19), one B(3), one B(5), and one B(6) atom. The B(5)-B(11) bond length is 1.83 Å. The B(5)-B(15) bond length is 1.81 Å. The B(5)-B(19) bond length is 1.81 Å. The B(5)-B(5) bond length is 1.75 Å. The B(5)-B(6) bond length is 1.82 Å. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to one Dy(1), one B(11), one B(16), one B(18), one B(3), one B(5), and one B(7) atom. The B(6)-B(11) bond length is 1.80 Å. The B(6)-B(16) bond length is 1.82 Å. The B(6)-B(18) bond length is 1.80 Å. The B(6)-B(7) bond length is 1.79 Å. In the seventh B site, B(7) is bonded in a 7-coordinate geometry to one Dy(1), one B(12), one B(17), one B(20), one B(4), one B(6), and one B(7) atom. The B(7)-B(12) bond length is 1.81 Å. The B(7)-B(17) bond length is 1.81 Å. The B(7)-B(20) bond length is 1.81 Å. The B(7)-B(7) bond length is 1.82 Å. In the eighth B site, B(8) is bonded in a 6-coordinate geometry to one B(1), one B(13), one B(16), one B(18), one B(8), and one B(9) atom. The B(8)-B(13) bond length is 1.82 Å. The B(8)-B(16) bond length is 1.77 Å. The B(8)-B(18) bond length is 1.81 Å. The B(8)-B(8) bond length is 1.69 Å. The B(8)-B(9) bond length is 1.82 Å. In the ninth B site, B(9) is bonded in a 7-coordinate geometry to one Dy(1), one B(1), one B(10), one B(13), one B(15), one B(19), and one B(8) atom. The B(9)-B(10) bond length is 1.73 Å. The B(9)-B(13) bond length is 1.79 Å. The B(9)-B(15) bond length is 1.77 Å. The B(9)-B(19) bond length is 1.83 Å. In the tenth B site, B(10) is bonded in a 7-coordinate geometry to one Dy(1), one B(10), one B(14), one B(17), one B(2), one B(20), and one B(9) atom. The B(10)-B(10) bond length is 1.82 Å. The B(10)-B(14) bond length is 1.81 Å. The B(10)-B(17) bond length is 1.78 Å. The B(10)-B(20) bond length is 1.82 Å. In the eleventh B site, B(11) is bonded in a 6-coordinate geometry to one B(1), one B(15), one B(16), one B(5), one B(6), and one Si(7) atom. The B(11)-B(15) bond length is 1.74 Å. The B(11)-B(16) bond length is 1.76 Å. The B(11)-Si(7) bond length is 1.96 Å. In the twelfth B site, B(12) is bonded in a 6-coordinate geometry to one B(2), two equivalent B(17), two equivalent B(7), and one Si(7) atom. Both B(12)-B(17) bond lengths are 1.77 Å. The B(12)-Si(7) bond length is 1.95 Å. In the thirteenth B site, B(13) is bonded in a distorted single-bond geometry to one B(18), one B(19), one B(3), one B(8), one B(9), and one C(1) atom. The B(13)-B(18) bond length is 1.79 Å. The B(13)-B(19) bond length is 1.80 Å. The B(13)-C(1) bond length is 1.63 Å. In the fourteenth B site, B(14) is bonded in a distorted single-bond geometry to one B(4), two equivalent B(10), two equivalent B(20), and one C(1) atom. Both B(14)-B(20) bond lengths are 1.82 Å. The B(14)-C(1) bond length is 1.62 Å. In the fifteenth B site, B(15) is bonded in a 7-coordinate geometry to one Dy(1), one B(1), one B(11), one B(19), one B(5), one B(9), and one Si(2) atom. The B(15)-B(19) bond length is 1.78 Å. The B(15)-Si(2) bond length is 2.05 Å. In the sixteenth B site, B(16) is bonded in a 6-coordinate geometry to one B(1), one B(11), one B(18), one B(6), one B(8), and one Si(1) atom. The B(16)-B(18) bond length is 1.78 Å. The B(16)-Si(1) bond length is 2.03 Å. In the seventeenth B site, B(17) is bonded in a 7-coordinate geometry to one Dy(1), one B(10), one B(12), one B(2), one B(20), one B(7), and one Si(1) atom. The B(17)-B(20) bond length is 1.80 Å. The B(17)-Si(1) bond length is 2.10 Å. In the eighteenth B site, B(18) is bonded in a 7-coordinate geometry to one Dy(1), one B(13), one B(16), one B(3), one B(6), one B(8), and one Si(4) atom. The B(18)-Si(4) bond length is 2.04 Å. In the nineteenth B site, B(19) is bonded in a 6-coordinate geometry to one B(13), one B(15), one B(3), one B(5), one B(9), and one Si(3) atom. The B(19)-Si(3) bond length is 2.01 Å. In the twentieth B site, B(20) is bonded in a 7-coordinate geometry to one Dy(1), one B(10), one B(14), one B(17), one B(4), one B(7), and one Si(3) atom. The B(20)-Si(3) bond length is 2.08 Å. There are seven inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one Dy(1), one B(16), one B(17), one B(3), and one Si(5) atom. The Si(1)-Si(5) bond length is 2.38 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to two equivalent Dy(1), one B(4), two equivalent B(15), and one Si(5) atom. The Si(2)-Si(5) bond length is 2.40 Å. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to one Dy(1), one B(1), one B(19), one B(20), and one Si(6) atom. The Si(3)-Si(6) bond length is 2.38 Å. In the fourth Si site, Si(4) is bonded in a 6-coordinate geometry to two equivalent Dy(1), one B(2), two equivalent B(18), and one Si(6) atom. The Si(4)-Si(6) bond length is 2.40 Å. In the fifth Si site, Si(5) is bonded in a 6-coordinate geometry to two equivalent Dy(1), one Si(2), one Si(6), and two equivalent Si(1) atoms. The Si(5)-Si(6) bond length is 2.36 Å. In the sixth Si site, Si(6) is bonded in a distorted tetrahedral geometry to two equivalent Dy(1), one Si(4), one Si(5), and two equivalent Si(3) atoms. In the seventh Si site, Si(7) is bonded in a distorted tetrahedral geometry to one B(12), two equivalent B(11), and one C(1) atom. The Si(7)-C(1) bond length is 1.83 Å. C(1) is bonded in a tetrahedral geometry to one B(14), two equivalent B(13), and one Si(7) atom.

[CIF] data_Dy2Si9B36C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.041 _cell_length_b 8.041 _cell_length_c 8.012 _cell_angle_alpha 78.024 _cell_angle_beta 78.024 _cell_angle_gamma 77.931 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Si9B36C _chemical_formula_sum 'Dy2 Si9 B36 C1' _cell_volume 488.238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.500 0.500 1.0 Dy Dy1 1 0.500 0.000 0.500 1.0 Si Si2 1 0.267 0.656 0.254 1.0 Si Si3 1 0.263 0.263 0.663 1.0 Si Si4 1 0.656 0.267 0.254 1.0 Si Si5 1 0.733 0.346 0.746 1.0 Si Si6 1 0.737 0.737 0.340 1.0 Si Si7 1 0.346 0.733 0.746 1.0 Si Si8 1 0.428 0.428 0.427 1.0 Si Si9 1 0.570 0.570 0.571 1.0 Si Si10 1 0.045 0.045 0.043 1.0 B B11 1 0.447 0.874 0.874 1.0 B B12 1 0.874 0.447 0.874 1.0 B B13 1 0.874 0.874 0.446 1.0 B B14 1 0.562 0.122 0.122 1.0 B B15 1 0.122 0.562 0.122 1.0 B B16 1 0.122 0.122 0.564 1.0 B B17 1 0.374 0.201 0.019 1.0 B B18 1 0.018 0.374 0.197 1.0 B B19 1 0.198 0.017 0.374 1.0 B B20 1 0.017 0.198 0.374 1.0 B B21 1 0.374 0.018 0.197 1.0 B B22 1 0.201 0.374 0.019 1.0 B B23 1 0.629 0.797 0.978 1.0 B B24 1 0.979 0.629 0.800 1.0 B B25 1 0.799 0.980 0.629 1.0 B B26 1 0.980 0.799 0.629 1.0 B B27 1 0.629 0.979 0.800 1.0 B B28 1 0.797 0.629 0.978 1.0 B B29 1 0.297 0.006 0.006 1.0 B B30 1 0.006 0.297 0.006 1.0 B B31 1 0.005 0.005 0.296 1.0 B B32 1 0.724 0.982 0.983 1.0 B B33 1 0.982 0.724 0.983 1.0 B B34 1 0.983 0.983 0.725 1.0 B B35 1 0.422 0.107 0.824 1.0 B B36 1 0.820 0.421 0.106 1.0 B B37 1 0.109 0.819 0.419 1.0 B B38 1 0.819 0.109 0.419 1.0 B B39 1 0.421 0.820 0.106 1.0 B B40 1 0.107 0.422 0.824 1.0 B B41 1 0.588 0.892 0.172 1.0 B B42 1 0.175 0.589 0.893 1.0 B B43 1 0.890 0.176 0.590 1.0 B B44 1 0.176 0.890 0.590 1.0 B B45 1 0.589 0.175 0.893 1.0 B B46 1 0.892 0.588 0.172 1.0 C C47 1 0.933 0.933 0.934 1.0 [/CIF]

Ga3BN4

P-43m

cubic

Ga3BN4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. Ga(1) is bonded to four equivalent N(1) atoms to form GaN4 tetrahedra that share corners with four equivalent B(1)N4 tetrahedra and corners with eight equivalent Ga(1)N4 tetrahedra. B(1) is bonded to four equivalent N(1) atoms to form BN4 tetrahedra that share corners with twelve equivalent Ga(1)N4 tetrahedra. N(1) is bonded to three equivalent Ga(1) and one B(1) atom to form corner-sharing NGa3B tetrahedra.

Ga3BN4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. Ga(1) is bonded to four equivalent N(1) atoms to form GaN4 tetrahedra that share corners with four equivalent B(1)N4 tetrahedra and corners with eight equivalent Ga(1)N4 tetrahedra. All Ga(1)-N(1) bond lengths are 1.95 Å. B(1) is bonded to four equivalent N(1) atoms to form BN4 tetrahedra that share corners with twelve equivalent Ga(1)N4 tetrahedra. All B(1)-N(1) bond lengths are 1.65 Å. N(1) is bonded to three equivalent Ga(1) and one B(1) atom to form corner-sharing NGa3B tetrahedra.

[CIF] data_Ga3BN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.310 _cell_length_b 4.310 _cell_length_c 4.310 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3BN4 _chemical_formula_sum 'Ga3 B1 N4' _cell_volume 80.084 _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 0.500 0.000 1.0 Ga Ga1 1 0.500 0.000 0.500 1.0 Ga Ga2 1 0.000 0.500 0.500 1.0 B B3 1 0.000 0.000 0.000 1.0 N N4 1 0.780 0.780 0.220 1.0 N N5 1 0.780 0.220 0.780 1.0 N N6 1 0.220 0.780 0.780 1.0 N N7 1 0.220 0.220 0.220 1.0 [/CIF]

Er4Co

Fd-3m

cubic

Er4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Co clusters. Er(1) is bonded in a single-bond geometry to one Co(1) atom. Co(1) is bonded in a tetrahedral geometry to four equivalent Er(1) atoms.

Er4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Co clusters. Er(1) is bonded in a single-bond geometry to one Co(1) atom. The Er(1)-Co(1) bond length is 2.46 Å. Co(1) is bonded in a tetrahedral geometry to four equivalent Er(1) atoms.

[CIF] data_Er4Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.399 _cell_length_b 7.399 _cell_length_c 7.399 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er4Co _chemical_formula_sum 'Er8 Co2' _cell_volume 286.372 _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 0.386 0.386 0.386 1.0 Er Er1 1 0.386 0.386 0.843 1.0 Er Er2 1 0.386 0.843 0.386 1.0 Er Er3 1 0.864 0.864 0.407 1.0 Er Er4 1 0.864 0.864 0.864 1.0 Er Er5 1 0.843 0.386 0.386 1.0 Er Er6 1 0.864 0.407 0.864 1.0 Er Er7 1 0.407 0.864 0.864 1.0 Co Co8 1 0.000 0.000 0.000 1.0 Co Co9 1 0.250 0.250 0.250 1.0 [/CIF]

CoH15(N3O)2(Br)2

P-1

triclinic

CoH15(N3O)2(Br)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen bromide atoms and two CoH15(N3O)2 clusters. In each CoH15(N3O)2 cluster, Co(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(1,2) atoms. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(1), one H(5), and one H(9) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(10), one H(2), and one H(6) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(11), one H(3), and one H(7) atom. In the fifth N site, N(5) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(12), one H(4), and one H(8) atom. In the sixth N site, N(6) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(13), one H(14), and one H(15) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(5) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(2) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(3) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(5) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(6) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(6) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one N(6) atom. O(1,2) is bonded in a single-bond geometry to one N(1) atom.

CoH15(N3O)2(Br)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen bromide atoms and two CoH15(N3O)2 clusters. In each CoH15(N3O)2 cluster, Co(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. The Co(1)-N(1) bond length is 1.90 Å. The Co(1)-N(2) bond length is 1.96 Å. The Co(1)-N(3) bond length is 1.96 Å. The Co(1)-N(4) bond length is 1.96 Å. The Co(1)-N(5) bond length is 1.96 Å. The Co(1)-N(6) bond length is 1.99 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent O(1,2) atoms. Both N(1)-O(1,2) bond lengths are 1.24 Å. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(1), one H(5), and one H(9) atom. The N(2)-H(1) bond length is 1.02 Å. The N(2)-H(5) bond length is 1.02 Å. The N(2)-H(9) bond length is 1.02 Å. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(10), one H(2), and one H(6) atom. The N(3)-H(10) bond length is 1.02 Å. The N(3)-H(2) bond length is 1.03 Å. The N(3)-H(6) bond length is 1.02 Å. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(11), one H(3), and one H(7) atom. The N(4)-H(11) bond length is 1.02 Å. The N(4)-H(3) bond length is 1.03 Å. The N(4)-H(7) bond length is 1.02 Å. In the fifth N site, N(5) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(12), one H(4), and one H(8) atom. The N(5)-H(12) bond length is 1.02 Å. The N(5)-H(4) bond length is 1.03 Å. The N(5)-H(8) bond length is 1.02 Å. In the sixth N site, N(6) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one H(13), one H(14), and one H(15) atom. The N(6)-H(13) bond length is 1.02 Å. The N(6)-H(14) bond length is 1.03 Å. The N(6)-H(15) bond length is 1.02 Å. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(5) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(2) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(3) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(5) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(6) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(6) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one N(6) atom. O(1,2) is bonded in a single-bond geometry to one N(1) atom.

[CIF] data_CoH15Br2(N3O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.926 _cell_length_b 6.844 _cell_length_c 11.043 _cell_angle_alpha 86.068 _cell_angle_beta 85.756 _cell_angle_gamma 80.758 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH15Br2(N3O)2 _chemical_formula_sum 'Co2 H30 Br4 N12 O4' _cell_volume 514.384 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.700 0.294 0.750 1.0 Co Co1 1 0.300 0.706 0.250 1.0 H H2 1 0.569 0.979 0.709 1.0 H H3 1 0.008 0.411 0.807 1.0 H H4 1 0.431 0.021 0.291 1.0 H H5 1 0.992 0.589 0.193 1.0 H H6 1 0.530 0.281 0.960 1.0 H H7 1 0.713 0.465 0.541 1.0 H H8 1 0.470 0.719 0.040 1.0 H H9 1 0.287 0.535 0.459 1.0 H H10 1 0.408 0.177 0.683 1.0 H H11 1 0.823 0.593 0.807 1.0 H H12 1 0.592 0.823 0.317 1.0 H H13 1 0.177 0.407 0.193 1.0 H H14 1 0.722 0.393 0.965 1.0 H H15 1 0.614 0.263 0.533 1.0 H H16 1 0.278 0.607 0.035 1.0 H H17 1 0.386 0.737 0.467 1.0 H H18 1 0.436 0.087 0.824 1.0 H H19 1 0.941 0.530 0.677 1.0 H H20 1 0.564 0.913 0.176 1.0 H H21 1 0.059 0.470 0.323 1.0 H H22 1 0.749 0.149 0.966 1.0 H H23 1 0.853 0.249 0.536 1.0 H H24 1 0.251 0.851 0.034 1.0 H H25 1 0.147 0.751 0.464 1.0 H H26 1 0.049 0.105 0.724 1.0 H H27 1 0.951 0.895 0.276 1.0 H H28 1 0.894 0.971 0.681 1.0 H H29 1 0.106 0.029 0.319 1.0 H H30 1 0.925 0.982 0.828 1.0 H H31 1 0.075 0.018 0.172 1.0 Br Br32 1 0.779 0.809 0.514 1.0 Br Br33 1 0.182 0.221 0.983 1.0 Br Br34 1 0.221 0.191 0.486 1.0 Br Br35 1 0.818 0.779 0.017 1.0 N N36 1 0.492 0.513 0.750 1.0 N N37 1 0.508 0.487 0.250 1.0 N N38 1 0.510 0.113 0.742 1.0 N N39 1 0.891 0.475 0.760 1.0 N N40 1 0.490 0.887 0.258 1.0 N N41 1 0.109 0.525 0.240 1.0 N N42 1 0.674 0.277 0.928 1.0 N N43 1 0.722 0.319 0.572 1.0 N N44 1 0.326 0.723 0.072 1.0 N N45 1 0.278 0.681 0.428 1.0 N N46 1 0.916 0.064 0.747 1.0 N N47 1 0.084 0.936 0.253 1.0 O O48 1 0.496 0.652 0.816 1.0 O O49 1 0.355 0.515 0.684 1.0 O O50 1 0.504 0.348 0.184 1.0 O O51 1 0.645 0.485 0.316 1.0 [/CIF]

Ba2Co4BrO7

C2

monoclinic

Ba2Co4BrO7 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), and one Br(1) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), and four equivalent Br(1) atoms. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Co(5)O6 octahedra, corners with three equivalent Co(3)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fifth Co site, Co(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), one Co(3), and two equivalent Co(1) atoms. In the second O site, O(5) is bonded to one Ba(1), one Co(1), one Co(2), one Co(4), and one Co(5) atom to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one Br(1)Ba5 trigonal bipyramid, corners with three equivalent O(6)BaCo4 trigonal bipyramids, an edgeedge with one O(5)BaCo4 trigonal bipyramid, edges with two equivalent O(6)BaCo4 trigonal bipyramids, and edges with three equivalent O(7)BaCo4 trigonal bipyramids. In the third O site, O(6) is bonded to one Ba(1), one Co(1), one Co(2), one Co(4), and one Co(5) atom to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one Br(1)Ba5 trigonal bipyramid, corners with three equivalent O(5)BaCo4 trigonal bipyramids, an edgeedge with one O(6)BaCo4 trigonal bipyramid, edges with two equivalent O(5)BaCo4 trigonal bipyramids, and edges with three equivalent O(7)BaCo4 trigonal bipyramids. In the fourth O site, O(7) is bonded to one Ba(1), one Co(4), one Co(5), and two equivalent Co(1) atoms to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one Br(1)Ba5 trigonal bipyramid, corners with three equivalent O(7)BaCo4 trigonal bipyramids, edges with three equivalent O(5)BaCo4 trigonal bipyramids, and edges with three equivalent O(6)BaCo4 trigonal bipyramids. In the fifth O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(3), and one Co(4) atom. In the sixth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(3), and one Co(4) atom. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(3), and one Co(4) atom. Br(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted BrBa5 trigonal bipyramids that share a cornercorner with one O(5)BaCo4 trigonal bipyramid, a cornercorner with one O(6)BaCo4 trigonal bipyramid, a cornercorner with one O(7)BaCo4 trigonal bipyramid, corners with six equivalent Br(1)Ba5 trigonal bipyramids, and edges with three equivalent Br(1)Ba5 trigonal bipyramids.

Ba2Co4BrO7 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), and one Br(1) atom. The Ba(1)-O(5) bond length is 2.76 Å. The Ba(1)-O(6) bond length is 2.77 Å. The Ba(1)-O(7) bond length is 2.77 Å. There is one shorter (3.00 Å) and one longer (3.05 Å) Ba(1)-O(1) bond length. There is one shorter (2.99 Å) and one longer (3.05 Å) Ba(1)-O(2) bond length. There is one shorter (3.03 Å) and one longer (3.04 Å) Ba(1)-O(3) bond length. The Ba(1)-Br(1) bond length is 3.41 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), and four equivalent Br(1) atoms. The Ba(2)-O(1) bond length is 2.62 Å. The Ba(2)-O(2) bond length is 2.63 Å. The Ba(2)-O(3) bond length is 2.59 Å. There are a spread of Ba(2)-Br(1) bond distances ranging from 3.50-3.76 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(5), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The Co(1)-O(5) bond length is 2.02 Å. The Co(1)-O(6) bond length is 2.02 Å. Both Co(1)-O(4) bond lengths are 2.06 Å. Both Co(1)-O(7) bond lengths are 2.02 Å. In the second Co site, Co(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O4 tetrahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Both Co(2)-O(4) bond lengths are 2.07 Å. Both Co(2)-O(5) bond lengths are 2.03 Å. Both Co(2)-O(6) bond lengths are 2.03 Å. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Co(3)-O(1) bond length is 1.85 Å. The Co(3)-O(2) bond length is 1.85 Å. The Co(3)-O(3) bond length is 1.91 Å. The Co(3)-O(4) bond length is 1.94 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Co(5)O6 octahedra, corners with three equivalent Co(3)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. The Co(4)-O(1) bond length is 2.09 Å. The Co(4)-O(2) bond length is 2.09 Å. The Co(4)-O(3) bond length is 2.05 Å. The Co(4)-O(5) bond length is 2.09 Å. The Co(4)-O(6) bond length is 2.09 Å. The Co(4)-O(7) bond length is 2.13 Å. In the fifth Co site, Co(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. Both Co(5)-O(5) bond lengths are 2.13 Å. Both Co(5)-O(6) bond lengths are 2.13 Å. Both Co(5)-O(7) bond lengths are 2.11 Å. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), one Co(3), and two equivalent Co(1) atoms. In the second O site, O(5) is bonded to one Ba(1), one Co(1), one Co(2), one Co(4), and one Co(5) atom to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one Br(1)Ba5 trigonal bipyramid, corners with three equivalent O(6)BaCo4 trigonal bipyramids, an edgeedge with one O(5)BaCo4 trigonal bipyramid, edges with two equivalent O(6)BaCo4 trigonal bipyramids, and edges with three equivalent O(7)BaCo4 trigonal bipyramids. In the third O site, O(6) is bonded to one Ba(1), one Co(1), one Co(2), one Co(4), and one Co(5) atom to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one Br(1)Ba5 trigonal bipyramid, corners with three equivalent O(5)BaCo4 trigonal bipyramids, an edgeedge with one O(6)BaCo4 trigonal bipyramid, edges with two equivalent O(5)BaCo4 trigonal bipyramids, and edges with three equivalent O(7)BaCo4 trigonal bipyramids. In the fourth O site, O(7) is bonded to one Ba(1), one Co(4), one Co(5), and two equivalent Co(1) atoms to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one Br(1)Ba5 trigonal bipyramid, corners with three equivalent O(7)BaCo4 trigonal bipyramids, edges with three equivalent O(5)BaCo4 trigonal bipyramids, and edges with three equivalent O(6)BaCo4 trigonal bipyramids. In the fifth O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(3), and one Co(4) atom. In the sixth O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(3), and one Co(4) atom. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(3), and one Co(4) atom. Br(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted BrBa5 trigonal bipyramids that share a cornercorner with one O(5)BaCo4 trigonal bipyramid, a cornercorner with one O(6)BaCo4 trigonal bipyramid, a cornercorner with one O(7)BaCo4 trigonal bipyramid, corners with six equivalent Br(1)Ba5 trigonal bipyramids, and edges with three equivalent Br(1)Ba5 trigonal bipyramids.

[CIF] data_Ba2Co4BrO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.983 _cell_length_b 5.983 _cell_length_c 16.159 _cell_angle_alpha 79.416 _cell_angle_beta 79.416 _cell_angle_gamma 60.218 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Co4BrO7 _chemical_formula_sum 'Ba4 Co8 Br2 O14' _cell_volume 490.514 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.432 0.434 0.703 1.0 Ba Ba1 1 0.566 0.568 0.297 1.0 Ba Ba2 1 0.281 0.289 0.142 1.0 Ba Ba3 1 0.711 0.719 0.858 1.0 Co Co4 1 0.000 0.500 0.500 1.0 Co Co5 1 1.000 0.000 0.500 1.0 Co Co6 1 0.500 1.000 0.500 1.0 Co Co7 1 0.104 0.106 0.695 1.0 Co Co8 1 0.894 0.896 0.305 1.0 Co Co9 1 0.785 0.785 0.653 1.0 Co Co10 1 0.215 0.215 0.347 1.0 Co Co11 1 0.500 0.500 0.500 1.0 Br Br12 1 0.600 0.661 0.081 1.0 Br Br13 1 0.339 0.400 0.919 1.0 O O14 1 0.433 0.916 0.730 1.0 O O15 1 0.914 0.434 0.730 1.0 O O16 1 0.916 0.918 0.731 1.0 O O17 1 0.566 0.086 0.270 1.0 O O18 1 0.084 0.567 0.270 1.0 O O19 1 0.082 0.084 0.269 1.0 O O20 1 0.856 0.856 0.428 1.0 O O21 1 0.144 0.144 0.572 1.0 O O22 1 0.128 0.651 0.571 1.0 O O23 1 0.651 0.128 0.571 1.0 O O24 1 0.651 0.651 0.570 1.0 O O25 1 0.872 0.349 0.429 1.0 O O26 1 0.349 0.872 0.429 1.0 O O27 1 0.349 0.349 0.430 1.0 [/CIF]

Ba2Nb6Te2O21

C2/m

monoclinic

Ba2Nb6Te2O21 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. In the second Nb site, Nb(2) is bonded to one O(1), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the third Nb site, Nb(3) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Te(1) is bonded in a distorted T-shaped geometry to one O(7) and two equivalent O(8) atoms. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nb(2), and one Te(1) atom. In the second O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nb(1), and one Te(1) atom. In the third O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Nb(1), and one Nb(3) atom. In the fifth O site, O(3) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the sixth O site, O(4) is bonded in a linear geometry to one Ba(1), one Nb(2), and one Nb(3) atom. In the seventh O site, O(5) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the eighth O site, O(6) is bonded to two equivalent Ba(1) and two equivalent Nb(2) atoms to form distorted edge-sharing OBa2Nb2 tetrahedra.

Ba2Nb6Te2O21 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms. The Ba(1)-O(2) bond length is 3.23 Å. Both Ba(1)-O(4) bond lengths are 3.22 Å. Both Ba(1)-O(6) bond lengths are 2.86 Å. Both Ba(1)-O(7) bond lengths are 2.98 Å. There are two shorter (2.84 Å) and two longer (3.02 Å) Ba(1)-O(8) bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(2) bond length is 1.97 Å. Both Nb(1)-O(5) bond lengths are 1.88 Å. Both Nb(1)-O(8) bond lengths are 2.25 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. The Nb(2)-O(1) bond length is 1.86 Å. The Nb(2)-O(7) bond length is 2.23 Å. Both Nb(2)-O(4) bond lengths are 1.99 Å. Both Nb(2)-O(6) bond lengths are 2.04 Å. In the third Nb site, Nb(3) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. The Nb(3)-O(2) bond length is 2.07 Å. The Nb(3)-O(3) bond length is 1.95 Å. Both Nb(3)-O(4) bond lengths are 1.96 Å. Both Nb(3)-O(5) bond lengths are 2.08 Å. Te(1) is bonded in a distorted T-shaped geometry to one O(7) and two equivalent O(8) atoms. The Te(1)-O(7) bond length is 1.90 Å. Both Te(1)-O(8) bond lengths are 1.91 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nb(2), and one Te(1) atom. In the second O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nb(1), and one Te(1) atom. In the third O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Nb(1), and one Nb(3) atom. In the fifth O site, O(3) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the sixth O site, O(4) is bonded in a linear geometry to one Ba(1), one Nb(2), and one Nb(3) atom. In the seventh O site, O(5) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the eighth O site, O(6) is bonded to two equivalent Ba(1) and two equivalent Nb(2) atoms to form distorted edge-sharing OBa2Nb2 tetrahedra.

[CIF] data_Ba2Nb6Te2O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.964 _cell_length_b 8.964 _cell_length_c 9.830 _cell_angle_alpha 83.527 _cell_angle_beta 83.527 _cell_angle_gamma 37.639 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Nb6Te2O21 _chemical_formula_sum 'Ba2 Nb6 Te2 O21' _cell_volume 478.924 _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 0.140 0.140 0.471 1.0 Ba Ba1 1 0.860 0.860 0.529 1.0 Nb Nb2 1 0.323 0.323 0.168 1.0 Nb Nb3 1 0.677 0.677 0.832 1.0 Nb Nb4 1 0.519 0.519 0.338 1.0 Nb Nb5 1 0.481 0.481 0.662 1.0 Nb Nb6 1 0.902 0.902 0.914 1.0 Nb Nb7 1 0.098 0.098 0.086 1.0 Te Te8 1 0.274 0.274 0.751 1.0 Te Te9 1 0.726 0.726 0.249 1.0 O O10 1 0.418 0.418 0.279 1.0 O O11 1 0.582 0.582 0.721 1.0 O O12 1 0.209 0.209 0.151 1.0 O O13 1 0.791 0.791 0.849 1.0 O O14 1 0.000 0.000 0.000 1.0 O O15 1 0.176 0.694 0.779 1.0 O O16 1 0.306 0.824 0.221 1.0 O O17 1 0.824 0.306 0.221 1.0 O O18 1 0.694 0.176 0.779 1.0 O O19 1 0.896 0.394 0.947 1.0 O O20 1 0.278 0.722 0.500 1.0 O O21 1 0.722 0.278 0.500 1.0 O O22 1 0.642 0.642 0.396 1.0 O O23 1 0.358 0.358 0.604 1.0 O O24 1 0.542 0.022 0.331 1.0 O O25 1 0.978 0.458 0.669 1.0 O O26 1 0.458 0.978 0.669 1.0 O O27 1 0.022 0.542 0.331 1.0 O O28 1 0.394 0.896 0.947 1.0 O O29 1 0.104 0.606 0.053 1.0 O O30 1 0.606 0.104 0.053 1.0 [/CIF]

U2CoSe2S3

C2/c

monoclinic

U2CoSe2S3 crystallizes in the monoclinic C2/c space group. U(1) is bonded in a 8-coordinate geometry to three equivalent Se(1), two equivalent S(1), and three equivalent S(2) atoms. Co(1) is bonded to four equivalent Se(1) and two equivalent S(2) atoms to form corner-sharing CoSe4S2 octahedra. The corner-sharing octahedral tilt angles are 39°. Se(1) is bonded to three equivalent U(1) and two equivalent Co(1) atoms to form distorted SeU3Co2 trigonal bipyramids that share corners with two equivalent Se(1)U3Co2 trigonal bipyramids, corners with four equivalent S(1)U4 trigonal pyramids, corners with seven equivalent S(2)U3Co trigonal pyramids, edges with five equivalent Se(1)U3Co2 trigonal bipyramids, an edgeedge with one S(1)U4 trigonal pyramid, and edges with three equivalent S(2)U3Co trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent U(1) atoms to form SU4 trigonal pyramids that share corners with eight equivalent Se(1)U3Co2 trigonal bipyramids, corners with eight equivalent S(2)U3Co trigonal pyramids, edges with two equivalent Se(1)U3Co2 trigonal bipyramids, edges with two equivalent S(2)U3Co trigonal pyramids, and edges with two equivalent S(1)U4 trigonal pyramids. In the second S site, S(2) is bonded to three equivalent U(1) and one Co(1) atom to form distorted SU3Co trigonal pyramids that share corners with seven equivalent Se(1)U3Co2 trigonal bipyramids, corners with three equivalent S(2)U3Co trigonal pyramids, corners with four equivalent S(1)U4 trigonal pyramids, edges with three equivalent Se(1)U3Co2 trigonal bipyramids, an edgeedge with one S(1)U4 trigonal pyramid, and edges with two equivalent S(2)U3Co trigonal pyramids.

U2CoSe2S3 crystallizes in the monoclinic C2/c space group. U(1) is bonded in a 8-coordinate geometry to three equivalent Se(1), two equivalent S(1), and three equivalent S(2) atoms. There is one shorter (2.95 Å) and two longer (2.96 Å) U(1)-Se(1) bond lengths. There is one shorter (2.75 Å) and one longer (2.77 Å) U(1)-S(1) bond length. There are a spread of U(1)-S(2) bond distances ranging from 2.65-2.92 Å. Co(1) is bonded to four equivalent Se(1) and two equivalent S(2) atoms to form corner-sharing CoSe4S2 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.50 Å) and two longer (2.52 Å) Co(1)-Se(1) bond lengths. Both Co(1)-S(2) bond lengths are 2.48 Å. Se(1) is bonded to three equivalent U(1) and two equivalent Co(1) atoms to form distorted SeU3Co2 trigonal bipyramids that share corners with two equivalent Se(1)U3Co2 trigonal bipyramids, corners with four equivalent S(1)U4 trigonal pyramids, corners with seven equivalent S(2)U3Co trigonal pyramids, edges with five equivalent Se(1)U3Co2 trigonal bipyramids, an edgeedge with one S(1)U4 trigonal pyramid, and edges with three equivalent S(2)U3Co trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent U(1) atoms to form SU4 trigonal pyramids that share corners with eight equivalent Se(1)U3Co2 trigonal bipyramids, corners with eight equivalent S(2)U3Co trigonal pyramids, edges with two equivalent Se(1)U3Co2 trigonal bipyramids, edges with two equivalent S(2)U3Co trigonal pyramids, and edges with two equivalent S(1)U4 trigonal pyramids. In the second S site, S(2) is bonded to three equivalent U(1) and one Co(1) atom to form distorted SU3Co trigonal pyramids that share corners with seven equivalent Se(1)U3Co2 trigonal bipyramids, corners with three equivalent S(2)U3Co trigonal pyramids, corners with four equivalent S(1)U4 trigonal pyramids, edges with three equivalent Se(1)U3Co2 trigonal bipyramids, an edgeedge with one S(1)U4 trigonal pyramid, and edges with two equivalent S(2)U3Co trigonal pyramids.

[CIF] data_U2CoSe2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.237 _cell_length_b 7.135 _cell_length_c 7.991 _cell_angle_alpha 96.878 _cell_angle_beta 67.030 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2CoSe2S3 _chemical_formula_sum 'U4 Co2 Se4 S6' _cell_volume 324.612 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.677 0.582 0.196 1.0 U U1 1 0.872 0.918 0.804 1.0 U U2 1 0.323 0.418 0.804 1.0 U U3 1 0.128 0.082 0.196 1.0 Co Co4 1 0.500 0.000 0.500 1.0 Co Co5 1 0.000 0.500 0.500 1.0 Se Se6 1 0.302 0.693 0.562 1.0 Se Se7 1 0.864 0.807 0.438 1.0 Se Se8 1 0.698 0.307 0.438 1.0 Se Se9 1 0.136 0.193 0.562 1.0 S S10 1 0.084 0.750 0.000 1.0 S S11 1 0.916 0.250 0.000 1.0 S S12 1 0.529 0.925 0.180 1.0 S S13 1 0.710 0.575 0.820 1.0 S S14 1 0.471 0.075 0.820 1.0 S S15 1 0.290 0.425 0.180 1.0 [/CIF]

Mg4Si3

P1

triclinic

Mg4Si3 crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(2), one Si(4), one Si(5), and one Si(6) atom to form distorted corner-sharing MgSi4 tetrahedra. In the second Mg site, Mg(2) is bonded to one Si(1), one Si(2), one Si(3), and one Si(4) atom to form distorted corner-sharing MgSi4 tetrahedra. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), and one Si(6) atom. In the fourth Mg site, Mg(4) is bonded in a 5-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), and one Si(6) atom. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and one Si(6) atom. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), and one Si(5) atom. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), and one Si(5) atom. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and one Si(6) atom. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(5), one Mg(6), one Mg(7), one Mg(8), one Si(5), and one Si(6) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(6), one Mg(7), and one Si(6) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(7), one Mg(8), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(7), and one Mg(8) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(7), one Mg(8), and one Si(1) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), one Mg(8), one Si(1), one Si(2), and one Si(3) atom.

Mg4Si3 crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(2), one Si(4), one Si(5), and one Si(6) atom to form distorted corner-sharing MgSi4 tetrahedra. The Mg(1)-Si(2) bond length is 2.71 Å. The Mg(1)-Si(4) bond length is 2.72 Å. The Mg(1)-Si(5) bond length is 2.84 Å. The Mg(1)-Si(6) bond length is 2.79 Å. In the second Mg site, Mg(2) is bonded to one Si(1), one Si(2), one Si(3), and one Si(4) atom to form distorted corner-sharing MgSi4 tetrahedra. The Mg(2)-Si(1) bond length is 2.68 Å. The Mg(2)-Si(2) bond length is 2.71 Å. The Mg(2)-Si(3) bond length is 2.63 Å. The Mg(2)-Si(4) bond length is 2.72 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), and one Si(6) atom. The Mg(3)-Si(2) bond length is 2.83 Å. The Mg(3)-Si(3) bond length is 2.69 Å. The Mg(3)-Si(4) bond length is 2.73 Å. The Mg(3)-Si(5) bond length is 2.81 Å. The Mg(3)-Si(6) bond length is 2.87 Å. In the fourth Mg site, Mg(4) is bonded in a 5-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), and one Si(6) atom. The Mg(4)-Si(2) bond length is 2.74 Å. The Mg(4)-Si(3) bond length is 2.72 Å. The Mg(4)-Si(4) bond length is 2.74 Å. The Mg(4)-Si(5) bond length is 2.82 Å. The Mg(4)-Si(6) bond length is 3.03 Å. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and one Si(6) atom. The Mg(5)-Si(1) bond length is 2.83 Å. The Mg(5)-Si(3) bond length is 3.01 Å. The Mg(5)-Si(4) bond length is 2.70 Å. The Mg(5)-Si(5) bond length is 2.73 Å. The Mg(5)-Si(6) bond length is 2.82 Å. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), and one Si(5) atom. The Mg(6)-Si(1) bond length is 2.80 Å. The Mg(6)-Si(2) bond length is 3.06 Å. The Mg(6)-Si(3) bond length is 2.84 Å. The Mg(6)-Si(4) bond length is 2.74 Å. The Mg(6)-Si(5) bond length is 2.75 Å. In the seventh Mg site, Mg(7) is bonded in a 5-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), and one Si(5) atom. The Mg(7)-Si(1) bond length is 2.86 Å. The Mg(7)-Si(2) bond length is 2.71 Å. The Mg(7)-Si(3) bond length is 3.08 Å. The Mg(7)-Si(4) bond length is 2.92 Å. The Mg(7)-Si(5) bond length is 2.89 Å. In the eighth Mg site, Mg(8) is bonded in a 5-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and one Si(6) atom. The Mg(8)-Si(1) bond length is 2.92 Å. The Mg(8)-Si(3) bond length is 2.91 Å. The Mg(8)-Si(4) bond length is 2.74 Å. The Mg(8)-Si(5) bond length is 2.86 Å. The Mg(8)-Si(6) bond length is 2.94 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(5), one Mg(6), one Mg(7), one Mg(8), one Si(5), and one Si(6) atom. The Si(1)-Si(5) bond length is 2.39 Å. The Si(1)-Si(6) bond length is 2.54 Å. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(6), one Mg(7), and one Si(6) atom. The Si(2)-Si(6) bond length is 2.41 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(7), one Mg(8), and one Si(6) atom. The Si(3)-Si(6) bond length is 2.43 Å. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(7), and one Mg(8) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Mg(7), one Mg(8), and one Si(1) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), one Mg(8), one Si(1), one Si(2), and one Si(3) atom.

[CIF] data_Mg4Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.784 _cell_length_b 6.825 _cell_length_c 7.426 _cell_angle_alpha 64.491 _cell_angle_beta 66.665 _cell_angle_gamma 77.077 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Si3 _chemical_formula_sum 'Mg8 Si6' _cell_volume 284.355 _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 0.820 0.684 0.455 1.0 Mg Mg1 1 0.648 0.803 0.002 1.0 Mg Mg2 1 0.212 0.457 0.179 1.0 Mg Mg3 1 0.487 0.109 0.460 1.0 Mg Mg4 1 0.150 0.759 0.629 1.0 Mg Mg5 1 0.468 0.331 0.742 1.0 Mg Mg6 1 0.742 0.350 0.965 1.0 Mg Mg7 1 0.143 0.972 0.954 1.0 Si Si8 1 0.884 0.129 0.680 1.0 Si Si9 1 0.767 0.429 0.282 1.0 Si Si10 1 0.362 0.057 0.178 1.0 Si Si11 1 0.462 0.710 0.786 1.0 Si Si12 1 0.132 0.374 0.607 1.0 Si Si13 1 0.973 0.085 0.331 1.0 [/CIF]

NaMoSbO5

P2_1/c

monoclinic

NaMoSbO5 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with five equivalent Mo(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 80°. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share corners with five equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. Sb(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mo(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Sb(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Sb(1) atoms.

NaMoSbO5 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with five equivalent Mo(1)O4 tetrahedra, and an edgeedge with one Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 80°. The Na(1)-O(1) bond length is 2.64 Å. The Na(1)-O(5) bond length is 2.41 Å. There is one shorter (2.45 Å) and one longer (2.50 Å) Na(1)-O(2) bond length. Both Na(1)-O(3) bond lengths are 2.44 Å. Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share corners with five equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. The Mo(1)-O(1) bond length is 1.85 Å. The Mo(1)-O(2) bond length is 1.77 Å. The Mo(1)-O(3) bond length is 1.77 Å. The Mo(1)-O(4) bond length is 1.83 Å. Sb(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(5) atoms. The Sb(1)-O(1) bond length is 2.18 Å. The Sb(1)-O(4) bond length is 2.31 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Sb(1)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mo(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Sb(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Sb(1) atoms.

[CIF] data_NaSbMoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.201 _cell_length_b 5.736 _cell_length_c 8.698 _cell_angle_alpha 77.307 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbMoO5 _chemical_formula_sum 'Na4 Sb4 Mo4 O20' _cell_volume 545.135 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.360 0.467 0.585 1.0 Na Na1 1 0.140 0.967 0.585 1.0 Na Na2 1 0.860 0.033 0.415 1.0 Na Na3 1 0.640 0.533 0.415 1.0 Sb Sb4 1 0.164 0.180 0.950 1.0 Sb Sb5 1 0.836 0.820 0.050 1.0 Sb Sb6 1 0.664 0.320 0.050 1.0 Sb Sb7 1 0.336 0.680 0.950 1.0 Mo Mo8 1 0.408 0.058 0.297 1.0 Mo Mo9 1 0.092 0.558 0.297 1.0 Mo Mo10 1 0.592 0.942 0.703 1.0 Mo Mo11 1 0.908 0.442 0.703 1.0 O O12 1 0.958 0.749 0.251 1.0 O O13 1 0.819 0.341 0.564 1.0 O O14 1 0.542 0.249 0.251 1.0 O O15 1 0.953 0.741 0.628 1.0 O O16 1 0.173 0.575 0.112 1.0 O O17 1 0.327 0.075 0.112 1.0 O O18 1 0.453 0.759 0.372 1.0 O O19 1 0.547 0.241 0.628 1.0 O O20 1 0.737 0.549 0.166 1.0 O O21 1 0.458 0.751 0.749 1.0 O O22 1 0.319 0.159 0.436 1.0 O O23 1 0.237 0.951 0.834 1.0 O O24 1 0.681 0.841 0.564 1.0 O O25 1 0.673 0.925 0.888 1.0 O O26 1 0.263 0.451 0.834 1.0 O O27 1 0.047 0.259 0.372 1.0 O O28 1 0.827 0.425 0.888 1.0 O O29 1 0.042 0.251 0.749 1.0 O O30 1 0.763 0.049 0.166 1.0 O O31 1 0.181 0.659 0.436 1.0 [/CIF]

LiB3

P4/mbm

tetragonal

LiB3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent B(1), and three equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), one B(1), and four equivalent B(2) atoms.

LiB3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent B(2) atoms. All Li(1)-B(1) bond lengths are 2.35 Å. All Li(1)-B(2) bond lengths are 2.36 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent B(1), and three equivalent B(2) atoms. Both B(2)-B(1) bond lengths are 1.75 Å. There is one shorter (1.71 Å) and two longer (1.78 Å) B(2)-B(2) bond lengths. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), one B(1), and four equivalent B(2) atoms. The B(1)-B(1) bond length is 1.71 Å.

[CIF] data_LiB3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.141 _cell_length_b 5.956 _cell_length_c 5.956 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiB3 _chemical_formula_sum 'Li4 B12' _cell_volume 146.897 _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 0.500 0.179 0.679 1.0 Li Li1 1 0.500 0.821 0.321 1.0 Li Li2 1 0.500 0.321 0.179 1.0 Li Li3 1 0.500 0.679 0.821 1.0 B B4 1 0.706 0.500 0.500 1.0 B B5 1 0.706 0.000 0.000 1.0 B B6 1 0.294 0.500 0.500 1.0 B B7 1 0.294 0.000 0.000 1.0 B B8 1 0.000 0.665 0.632 1.0 B B9 1 0.000 0.335 0.368 1.0 B B10 1 0.000 0.835 0.132 1.0 B B11 1 0.000 0.165 0.868 1.0 B B12 1 0.000 0.632 0.335 1.0 B B13 1 0.000 0.368 0.665 1.0 B B14 1 0.000 0.132 0.165 1.0 B B15 1 0.000 0.868 0.835 1.0 [/CIF]

FeNiGaO4

Imma

orthorhombic

FeNiGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra and corners with six equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ga(1)O6 octahedra. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ga(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Ni(1), and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Ni(1), and one Ga(1) atom.

FeNiGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra and corners with six equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. Both Fe(1)-O(1) bond lengths are 1.95 Å. Both Fe(1)-O(2) bond lengths are 1.91 Å. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ga(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 2.08 Å. All Ni(1)-O(2) bond lengths are 2.08 Å. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, edges with two equivalent Ga(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Ga(1)-O(2) bond lengths are 2.00 Å. All Ga(1)-O(1) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Ni(1), and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Ni(1), and one Ga(1) atom.

[CIF] data_GaFeNiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.959 _cell_length_b 5.959 _cell_length_c 5.959 _cell_angle_alpha 119.950 _cell_angle_beta 119.725 _cell_angle_gamma 90.282 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFeNiO4 _chemical_formula_sum 'Ga2 Fe2 Ni2 O8' _cell_volume 149.988 _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 Ga Ga0 1 0.500 0.500 0.000 1.0 Ga Ga1 1 0.000 0.500 0.500 1.0 Fe Fe2 1 0.122 0.872 0.250 1.0 Fe Fe3 1 0.878 0.128 0.750 1.0 Ni Ni4 1 0.500 0.500 0.500 1.0 Ni Ni5 1 0.500 0.000 0.000 1.0 O O6 1 0.253 0.733 0.981 1.0 O O7 1 0.253 0.272 0.519 1.0 O O8 1 0.246 0.738 0.508 1.0 O O9 1 0.729 0.738 0.992 1.0 O O10 1 0.747 0.267 0.019 1.0 O O11 1 0.747 0.728 0.481 1.0 O O12 1 0.754 0.262 0.492 1.0 O O13 1 0.271 0.262 0.008 1.0 [/CIF]

ZrRh

Pm-3m

cubic

ZrRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Zr(1) atoms.

ZrRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Zr(1)-Rh(1) bond lengths are 2.84 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Zr(1) atoms.

[CIF] data_ZrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.283 _cell_length_b 3.283 _cell_length_c 3.283 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRh _chemical_formula_sum 'Zr1 Rh1' _cell_volume 35.376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.500 0.500 0.500 1.0 Rh Rh1 1 0.000 0.000 0.000 1.0 [/CIF]

Er3PbC

Pm-3m

cubic

Er3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 02329_fluka atom inside a Er3Pb framework. In the Er3Pb framework, Er(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. Pb(1) is bonded to six equivalent Er(1) atoms to form corner-sharing PbEr6 octahedra. The corner-sharing octahedra are not tilted.

Er3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 02329_fluka atom inside a Er3Pb framework. In the Er3Pb framework, Er(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. Both Er(1)-Pb(1) bond lengths are 2.81 Å. Pb(1) is bonded to six equivalent Er(1) atoms to form corner-sharing PbEr6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Er3PbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.625 _cell_length_b 5.625 _cell_length_c 5.625 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er3PbC _chemical_formula_sum 'Er3 Pb1 C1' _cell_volume 178.010 _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 0.500 0.500 1.0 Er Er1 1 0.500 0.500 0.000 1.0 Er Er2 1 0.500 0.000 0.500 1.0 Pb Pb3 1 0.500 0.500 0.500 1.0 C C4 1 0.000 0.000 0.000 1.0 [/CIF]

BP

P6_3mc

hexagonal

BP is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. B(1) is bonded to four equivalent P(1) atoms to form corner-sharing BP4 tetrahedra. P(1) is bonded to four equivalent B(1) atoms to form corner-sharing PB4 tetrahedra.

BP is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. B(1) is bonded to four equivalent P(1) atoms to form corner-sharing BP4 tetrahedra. There are three shorter (1.96 Å) and one longer (1.98 Å) B(1)-P(1) bond length. P(1) is bonded to four equivalent B(1) atoms to form corner-sharing PB4 tetrahedra.

[CIF] data_BP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.188 _cell_length_b 3.188 _cell_length_c 5.290 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP _chemical_formula_sum 'B2 P2' _cell_volume 46.571 _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 B B0 1 0.667 0.333 0.500 1.0 B B1 1 0.333 0.667 0.000 1.0 P P2 1 0.667 0.333 0.875 1.0 P P3 1 0.333 0.667 0.375 1.0 [/CIF]

Ba3GaP3

Cmce

orthorhombic

Ba3GaP3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Ga(1), two equivalent P(2), and four equivalent P(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Ga(1), one P(1), and five equivalent P(2) atoms. Ga(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted face-sharing GaBa4P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), and two equivalent Ga(1) atoms. In the second P site, P(2) is bonded in a 7-coordinate geometry to one Ba(1), five equivalent Ba(2), and one Ga(1) atom.

Ba3GaP3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Ga(1), two equivalent P(2), and four equivalent P(1) atoms. Both Ba(1)-Ga(1) bond lengths are 3.40 Å. Both Ba(1)-P(2) bond lengths are 3.23 Å. There are a spread of Ba(1)-P(1) bond distances ranging from 3.30-3.62 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Ga(1), one P(1), and five equivalent P(2) atoms. The Ba(2)-Ga(1) bond length is 3.24 Å. The Ba(2)-P(1) bond length is 3.55 Å. There are a spread of Ba(2)-P(2) bond distances ranging from 3.30-3.41 Å. Ga(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted face-sharing GaBa4P4 tetrahedra. Both Ga(1)-P(1) bond lengths are 2.44 Å. Both Ga(1)-P(2) bond lengths are 2.45 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), and two equivalent Ga(1) atoms. In the second P site, P(2) is bonded in a 7-coordinate geometry to one Ba(1), five equivalent Ba(2), and one Ga(1) atom.

[CIF] data_Ba3GaP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.362 _cell_length_b 10.362 _cell_length_c 13.115 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 141.929 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3GaP3 _chemical_formula_sum 'Ba12 Ga4 P12' _cell_volume 868.269 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.828 0.828 0.349 1.0 Ba Ba1 1 0.328 0.328 0.151 1.0 Ba Ba2 1 0.672 0.672 0.849 1.0 Ba Ba3 1 0.172 0.172 0.651 1.0 Ba Ba4 1 0.486 0.135 0.870 1.0 Ba Ba5 1 0.635 0.986 0.630 1.0 Ba Ba6 1 0.014 0.365 0.370 1.0 Ba Ba7 1 0.865 0.514 0.130 1.0 Ba Ba8 1 0.514 0.865 0.130 1.0 Ba Ba9 1 0.365 0.014 0.370 1.0 Ba Ba10 1 0.986 0.635 0.630 1.0 Ba Ba11 1 0.135 0.486 0.870 1.0 Ga Ga12 1 0.084 0.916 0.000 1.0 Ga Ga13 1 0.416 0.584 0.500 1.0 Ga Ga14 1 0.916 0.084 0.000 1.0 Ga Ga15 1 0.584 0.416 0.500 1.0 P P16 1 0.304 0.304 0.406 1.0 P P17 1 0.804 0.804 0.094 1.0 P P18 1 0.196 0.196 0.906 1.0 P P19 1 0.696 0.696 0.594 1.0 P P20 1 0.846 0.534 0.384 1.0 P P21 1 0.034 0.346 0.116 1.0 P P22 1 0.654 0.966 0.884 1.0 P P23 1 0.466 0.154 0.616 1.0 P P24 1 0.154 0.466 0.616 1.0 P P25 1 0.966 0.654 0.884 1.0 P P26 1 0.346 0.034 0.116 1.0 P P27 1 0.534 0.846 0.384 1.0 [/CIF]

Sr5V3O13

P6_3

hexagonal

Sr5V3O13 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded to one O(1), one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted SrO7 pentagonal bipyramids that share corners with six equivalent Sr(3)O7 pentagonal bipyramids, corners with four equivalent V(1)O4 tetrahedra, and an edgeedge with one V(1)O4 tetrahedra. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with four equivalent Sr(3)O7 pentagonal bipyramids and an edgeedge with one Sr(3)O7 pentagonal bipyramid. There are five inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and one V(1) atom. In the second O site, O(5) is bonded in a trigonal planar geometry to three equivalent Sr(3) atoms. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and one V(1) atom. In the fourth O site, O(2) is bonded in a 1-coordinate geometry to one Sr(1), two equivalent Sr(3), and one V(1) atom. In the fifth O site, O(3) is bonded in a 1-coordinate geometry to one Sr(2), two equivalent Sr(3), and one V(1) atom.

Sr5V3O13 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All Sr(1)-O(1) bond lengths are 2.58 Å. All Sr(1)-O(2) bond lengths are 2.95 Å. All Sr(1)-O(4) bond lengths are 2.61 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(4) atoms. All Sr(2)-O(1) bond lengths are 2.56 Å. All Sr(2)-O(3) bond lengths are 3.00 Å. All Sr(2)-O(4) bond lengths are 2.59 Å. In the third Sr site, Sr(3) is bonded to one O(1), one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted SrO7 pentagonal bipyramids that share corners with six equivalent Sr(3)O7 pentagonal bipyramids, corners with four equivalent V(1)O4 tetrahedra, and an edgeedge with one V(1)O4 tetrahedra. The Sr(3)-O(1) bond length is 2.81 Å. The Sr(3)-O(4) bond length is 2.50 Å. The Sr(3)-O(5) bond length is 2.53 Å. There is one shorter (2.51 Å) and one longer (2.67 Å) Sr(3)-O(2) bond length. There is one shorter (2.51 Å) and one longer (2.65 Å) Sr(3)-O(3) bond length. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with four equivalent Sr(3)O7 pentagonal bipyramids and an edgeedge with one Sr(3)O7 pentagonal bipyramid. The V(1)-O(1) bond length is 1.73 Å. The V(1)-O(2) bond length is 1.71 Å. The V(1)-O(3) bond length is 1.71 Å. The V(1)-O(4) bond length is 1.73 Å. There are five inequivalent O sites. In the first O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and one V(1) atom. In the second O site, O(5) is bonded in a trigonal planar geometry to three equivalent Sr(3) atoms. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), and one V(1) atom. In the fourth O site, O(2) is bonded in a 1-coordinate geometry to one Sr(1), two equivalent Sr(3), and one V(1) atom. In the fifth O site, O(3) is bonded in a 1-coordinate geometry to one Sr(2), two equivalent Sr(3), and one V(1) atom.

[CIF] data_Sr5V3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.085 _cell_length_b 10.085 _cell_length_c 7.440 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5V3O13 _chemical_formula_sum 'Sr10 V6 O26' _cell_volume 655.339 _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 0.333 0.667 0.495 1.0 Sr Sr1 1 0.667 0.333 0.995 1.0 Sr Sr2 1 0.667 0.333 0.498 1.0 Sr Sr3 1 0.333 0.667 0.998 1.0 Sr Sr4 1 0.990 0.246 0.746 1.0 Sr Sr5 1 0.754 0.744 0.746 1.0 Sr Sr6 1 0.256 0.010 0.746 1.0 Sr Sr7 1 0.010 0.754 0.246 1.0 Sr Sr8 1 0.246 0.256 0.246 1.0 Sr Sr9 1 0.744 0.990 0.246 1.0 V V10 1 0.366 0.400 0.746 1.0 V V11 1 0.600 0.967 0.746 1.0 V V12 1 0.033 0.634 0.746 1.0 V V13 1 0.634 0.600 0.246 1.0 V V14 1 0.400 0.033 0.246 1.0 V V15 1 0.967 0.366 0.246 1.0 O O16 1 0.484 0.320 0.745 1.0 O O17 1 0.680 0.163 0.745 1.0 O O18 1 0.837 0.516 0.745 1.0 O O19 1 0.516 0.680 0.245 1.0 O O20 1 0.320 0.837 0.245 1.0 O O21 1 0.163 0.484 0.245 1.0 O O22 1 0.250 0.346 0.561 1.0 O O23 1 0.654 0.904 0.561 1.0 O O24 1 0.096 0.750 0.561 1.0 O O25 1 0.750 0.654 0.061 1.0 O O26 1 0.346 0.096 0.061 1.0 O O27 1 0.904 0.250 0.061 1.0 O O28 1 0.753 0.659 0.429 1.0 O O29 1 0.341 0.093 0.429 1.0 O O30 1 0.907 0.247 0.429 1.0 O O31 1 0.247 0.341 0.929 1.0 O O32 1 0.659 0.907 0.929 1.0 O O33 1 0.093 0.753 0.929 1.0 O O34 1 0.468 0.597 0.748 1.0 O O35 1 0.403 0.871 0.748 1.0 O O36 1 0.129 0.532 0.748 1.0 O O37 1 0.532 0.403 0.248 1.0 O O38 1 0.597 0.129 0.248 1.0 O O39 1 0.871 0.468 0.248 1.0 O O40 1 1.000 0.000 0.739 1.0 O O41 1 0.000 1.000 0.239 1.0 [/CIF]

MgMn6O7F5

P1

triclinic

MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(6), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share a cornercorner with one Mn(2)O4F2 octahedra, corners with two equivalent Mn(6)O3F3 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, edges with two equivalent Mn(5)O3F3 octahedra, and a faceface with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), one O(7), one F(3), and one F(5) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mg(1)O2F4 octahedra, and an edgeedge with one Mn(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(3), and one F(4) atom to form MnO4F2 octahedra that share a cornercorner with one Mg(1)O2F4 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one F(1), and one F(5) atom. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), one F(1), and one F(5) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(5), one O(6), one F(1), one F(2), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(7), one F(2), one F(4), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded to one Mn(1), one Mn(3), one Mn(4), and one Mn(6) atom to form distorted corner-sharing OMn4 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom to form corner-sharing OMgMn3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mn(1), one Mn(3), one Mn(4), and one Mn(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(3), one Mn(4), and one Mn(6) atom.

MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(6), one F(1), one F(2), one F(3), and one F(4) atom to form MgO2F4 octahedra that share a cornercorner with one Mn(2)O4F2 octahedra, corners with two equivalent Mn(6)O3F3 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, edges with two equivalent Mn(5)O3F3 octahedra, and a faceface with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. The Mg(1)-O(4) bond length is 2.10 Å. The Mg(1)-O(6) bond length is 2.02 Å. The Mg(1)-F(1) bond length is 1.93 Å. The Mg(1)-F(2) bond length is 1.97 Å. The Mg(1)-F(3) bond length is 2.01 Å. The Mg(1)-F(4) bond length is 2.10 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), one O(7), one F(3), and one F(5) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mg(1)O2F4 octahedra, and an edgeedge with one Mn(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Mn(1)-O(1) bond length is 1.90 Å. The Mn(1)-O(3) bond length is 2.01 Å. The Mn(1)-O(6) bond length is 2.10 Å. The Mn(1)-O(7) bond length is 1.99 Å. The Mn(1)-F(3) bond length is 2.15 Å. The Mn(1)-F(5) bond length is 2.26 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(3), and one F(4) atom to form MnO4F2 octahedra that share a cornercorner with one Mg(1)O2F4 octahedra, corners with three equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and a faceface with one Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Mn(2)-O(1) bond length is 1.94 Å. The Mn(2)-O(2) bond length is 1.96 Å. The Mn(2)-O(4) bond length is 2.07 Å. The Mn(2)-O(6) bond length is 1.98 Å. The Mn(2)-F(3) bond length is 2.23 Å. The Mn(2)-F(4) bond length is 2.32 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one F(1), and one F(5) atom. The Mn(3)-O(3) bond length is 1.96 Å. The Mn(3)-O(4) bond length is 1.88 Å. The Mn(3)-O(5) bond length is 1.91 Å. The Mn(3)-O(7) bond length is 2.12 Å. The Mn(3)-F(1) bond length is 2.35 Å. The Mn(3)-F(5) bond length is 2.69 Å. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), one F(1), and one F(5) atom. The Mn(4)-O(2) bond length is 2.04 Å. The Mn(4)-O(3) bond length is 2.46 Å. The Mn(4)-O(4) bond length is 2.35 Å. The Mn(4)-O(5) bond length is 2.04 Å. The Mn(4)-O(7) bond length is 2.10 Å. The Mn(4)-F(1) bond length is 2.57 Å. The Mn(4)-F(5) bond length is 2.53 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(5), one O(6), one F(1), one F(2), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. The Mn(5)-O(1) bond length is 1.96 Å. The Mn(5)-O(5) bond length is 1.90 Å. The Mn(5)-O(6) bond length is 1.93 Å. The Mn(5)-F(1) bond length is 2.07 Å. The Mn(5)-F(2) bond length is 2.17 Å. The Mn(5)-F(4) bond length is 2.14 Å. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(7), one F(2), one F(4), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, and an edgeedge with one Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-61°. The Mn(6)-O(2) bond length is 1.95 Å. The Mn(6)-O(3) bond length is 2.09 Å. The Mn(6)-O(7) bond length is 2.05 Å. The Mn(6)-F(2) bond length is 2.26 Å. The Mn(6)-F(4) bond length is 2.28 Å. The Mn(6)-F(5) bond length is 2.01 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded to one Mn(1), one Mn(3), one Mn(4), and one Mn(6) atom to form distorted corner-sharing OMn4 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom to form corner-sharing OMgMn3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mn(1), one Mn(3), one Mn(4), and one Mn(6) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(3), one Mn(4), and one Mn(6) atom.

[CIF] data_MgMn6O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.754 _cell_length_b 5.744 _cell_length_c 5.850 _cell_angle_alpha 67.927 _cell_angle_beta 69.992 _cell_angle_gamma 70.934 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6O7F5 _chemical_formula_sum 'Mg1 Mn6 O7 F5' _cell_volume 220.951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.495 0.506 0.976 1.0 Mn Mn1 1 0.849 0.711 0.688 1.0 Mn Mn2 1 0.680 0.327 0.369 1.0 Mn Mn3 1 0.239 0.622 0.565 1.0 Mn Mn4 1 0.149 0.236 0.396 1.0 Mn Mn5 1 0.511 0.966 0.016 1.0 Mn Mn6 1 0.010 0.043 0.990 1.0 O O7 1 0.660 0.022 0.661 1.0 O O8 1 0.953 0.213 0.248 1.0 O O9 1 0.034 0.863 0.725 1.0 O O10 1 0.398 0.396 0.375 1.0 O O11 1 0.348 0.910 0.350 1.0 O O12 1 0.676 0.628 0.061 1.0 O O13 1 0.045 0.382 0.709 1.0 F F14 1 0.340 0.334 0.929 1.0 F F15 1 0.318 0.846 0.911 1.0 F F16 1 0.665 0.546 0.623 1.0 F F17 1 0.689 0.151 0.067 1.0 F F18 1 0.002 0.716 0.281 1.0 [/CIF]

Ga3Sn

Pm-3m

cubic

Ga3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ga(1) is bonded to eight equivalent Ga(1) and four equivalent Sn(1) atoms to form distorted GaGa8Sn4 cuboctahedra that share corners with twelve equivalent Ga(1)Ga8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Ga8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ga12 cuboctahedra, and faces with fourteen equivalent Ga(1)Ga8Sn4 cuboctahedra. Sn(1) is bonded to twelve equivalent Ga(1) atoms to form SnGa12 cuboctahedra that share corners with twelve equivalent Sn(1)Ga12 cuboctahedra, edges with twenty-four equivalent Ga(1)Ga8Sn4 cuboctahedra, faces with six equivalent Sn(1)Ga12 cuboctahedra, and faces with twelve equivalent Ga(1)Ga8Sn4 cuboctahedra.

Ga3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ga(1) is bonded to eight equivalent Ga(1) and four equivalent Sn(1) atoms to form distorted GaGa8Sn4 cuboctahedra that share corners with twelve equivalent Ga(1)Ga8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Ga8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ga12 cuboctahedra, and faces with fourteen equivalent Ga(1)Ga8Sn4 cuboctahedra. All Ga(1)-Ga(1) bond lengths are 3.09 Å. All Ga(1)-Sn(1) bond lengths are 3.09 Å. Sn(1) is bonded to twelve equivalent Ga(1) atoms to form SnGa12 cuboctahedra that share corners with twelve equivalent Sn(1)Ga12 cuboctahedra, edges with twenty-four equivalent Ga(1)Ga8Sn4 cuboctahedra, faces with six equivalent Sn(1)Ga12 cuboctahedra, and faces with twelve equivalent Ga(1)Ga8Sn4 cuboctahedra.

[CIF] data_Ga3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.375 _cell_length_b 4.375 _cell_length_c 4.375 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3Sn _chemical_formula_sum 'Ga3 Sn1' _cell_volume 83.754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.000 0.500 0.500 1.0 Ga Ga1 1 0.500 0.000 0.500 1.0 Ga Ga2 1 0.500 0.500 0.000 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

CuTl2Se2

I4/mmm

tetragonal

CuTl2Se2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Tl(1) is bonded in a rectangular see-saw-like geometry to four equivalent Se(1) atoms. Se(1) is bonded to one Cu(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing SeTl4Cu square pyramids.

CuTl2Se2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Both Cu(1)-Se(1) bond lengths are 2.24 Å. Tl(1) is bonded in a rectangular see-saw-like geometry to four equivalent Se(1) atoms. All Tl(1)-Se(1) bond lengths are 3.13 Å. Se(1) is bonded to one Cu(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing SeTl4Cu square pyramids.

[CIF] data_Tl2CuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.267 _cell_length_b 6.267 _cell_length_c 6.237 _cell_angle_alpha 120.157 _cell_angle_beta 120.157 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CuSe2 _chemical_formula_sum 'Tl2 Cu1 Se2' _cell_volume 172.377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.250 0.750 0.500 1.0 Tl Tl1 1 0.750 0.250 0.500 1.0 Cu Cu2 1 0.000 0.000 0.000 1.0 Se Se3 1 0.255 0.255 0.510 1.0 Se Se4 1 0.745 0.745 0.490 1.0 [/CIF]

(SmSb)2AgSb

P4/mmm

tetragonal

(SmSb)2AgSb is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two 29664-84-4 molecules, one 7440-22-4 atom, and one 7440-36-0 atom.

(SmSb)2AgSb is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two 29664-84-4 molecules, one 7440-22-4 atom, and one 7440-36-0 atom.

[CIF] data_Sm2AgSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.257 _cell_length_b 9.257 _cell_length_c 40.655 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2AgSb3 _chemical_formula_sum 'Sm2 Ag1 Sb3' _cell_volume 3483.479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.500 0.500 0.243 1.0 Sm Sm1 1 0.500 0.500 0.757 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 Sb Sb3 1 0.500 0.500 0.691 1.0 Sb Sb4 1 0.500 0.500 0.309 1.0 Sb Sb5 1 0.500 0.500 0.000 1.0 [/CIF]

RbCaI3

Pnma

orthorhombic

RbCaI3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(1), and four equivalent I(3) atoms. Ca(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing CaI6 octahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1) and three equivalent Ca(1) atoms. In the third I site, I(3) is bonded to four equivalent Rb(1) and one Ca(1) atom to form a mixture of distorted corner and edge-sharing IRb4Ca square pyramids.

RbCaI3 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one I(2), three equivalent I(1), and four equivalent I(3) atoms. The Rb(1)-I(2) bond length is 3.95 Å. There are two shorter (3.87 Å) and one longer (4.05 Å) Rb(1)-I(1) bond length. All Rb(1)-I(3) bond lengths are 3.81 Å. Ca(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing CaI6 octahedra. The Ca(1)-I(3) bond length is 3.06 Å. Both Ca(1)-I(1) bond lengths are 3.15 Å. There is one shorter (3.18 Å) and two longer (3.19 Å) Ca(1)-I(2) bond lengths. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1) and three equivalent Ca(1) atoms. In the third I site, I(3) is bonded to four equivalent Rb(1) and one Ca(1) atom to form a mixture of distorted corner and edge-sharing IRb4Ca square pyramids.

[CIF] data_RbCaI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.694 _cell_length_b 10.469 _cell_length_c 17.374 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCaI3 _chemical_formula_sum 'Rb4 Ca4 I12' _cell_volume 853.738 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.573 0.175 1.0 Rb Rb1 1 0.250 0.427 0.825 1.0 Rb Rb2 1 0.750 0.073 0.325 1.0 Rb Rb3 1 0.250 0.927 0.675 1.0 Ca Ca4 1 0.250 0.665 0.443 1.0 Ca Ca5 1 0.750 0.335 0.557 1.0 Ca Ca6 1 0.250 0.165 0.057 1.0 Ca Ca7 1 0.750 0.835 0.943 1.0 I I8 1 0.750 0.834 0.508 1.0 I I9 1 0.250 0.166 0.492 1.0 I I10 1 0.750 0.334 0.992 1.0 I I11 1 0.250 0.666 0.008 1.0 I I12 1 0.250 0.525 0.605 1.0 I I13 1 0.750 0.475 0.395 1.0 I I14 1 0.250 0.025 0.895 1.0 I I15 1 0.750 0.975 0.105 1.0 I I16 1 0.250 0.794 0.285 1.0 I I17 1 0.750 0.206 0.715 1.0 I I18 1 0.250 0.294 0.215 1.0 I I19 1 0.750 0.706 0.785 1.0 [/CIF]

CaSm3

P6_3/mmc

hexagonal

CaSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Sm(1,1) atoms to form CaSm12 cuboctahedra that share corners with six equivalent Ca(1)Sm12 cuboctahedra; corners with twelve Sm(1,1)Ca4Sm8 cuboctahedra; edges with eighteen Sm(1,1)Ca4Sm8 cuboctahedra; faces with eight equivalent Ca(1)Sm12 cuboctahedra; and faces with twelve Sm(1,1)Ca4Sm8 cuboctahedra. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight Sm(1,1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve Sm(1,1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra. In the second Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight equivalent Sm(1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve equivalent Sm(1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra.

CaSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Sm(1,1) atoms to form CaSm12 cuboctahedra that share corners with six equivalent Ca(1)Sm12 cuboctahedra; corners with twelve Sm(1,1)Ca4Sm8 cuboctahedra; edges with eighteen Sm(1,1)Ca4Sm8 cuboctahedra; faces with eight equivalent Ca(1)Sm12 cuboctahedra; and faces with twelve Sm(1,1)Ca4Sm8 cuboctahedra. There are six shorter (3.68 Å) and six longer (3.71 Å) Ca(1)-Sm(1,1) bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight Sm(1,1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve Sm(1,1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra. There are a spread of Sm(1)-Sm(1,1) bond distances ranging from 3.64-3.75 Å. In the second Sm site, Sm(1) is bonded to four equivalent Ca(1) and eight equivalent Sm(1) atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent Ca(1)Sm12 cuboctahedra; corners with fourteen Sm(1,1)Ca4Sm8 cuboctahedra; edges with six equivalent Ca(1)Sm12 cuboctahedra; edges with twelve equivalent Sm(1)Ca4Sm8 cuboctahedra; faces with four equivalent Ca(1)Sm12 cuboctahedra; and faces with sixteen Sm(1,1)Ca4Sm8 cuboctahedra.

[CIF] data_CaSm3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.413 _cell_length_b 7.413 _cell_length_c 5.938 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSm3 _chemical_formula_sum 'Ca2 Sm6' _cell_volume 282.592 _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 0.333 0.667 0.750 1.0 Ca Ca1 1 0.667 0.333 0.250 1.0 Sm Sm2 1 0.164 0.329 0.250 1.0 Sm Sm3 1 0.671 0.836 0.250 1.0 Sm Sm4 1 0.164 0.836 0.250 1.0 Sm Sm5 1 0.836 0.671 0.750 1.0 Sm Sm6 1 0.329 0.164 0.750 1.0 Sm Sm7 1 0.836 0.164 0.750 1.0 [/CIF]

Sr2VMoO6

P-1

triclinic

Sr2VMoO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(2); two equivalent O(3); two equivalent O(4); two equivalent O(5); and four O(1,1) atoms. In the second Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(2); two equivalent O(3); two equivalent O(4); two equivalent O(5); and four O(1,1) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four Sr(1,1); one V(1); and one Mo(1) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to four Sr(1,1); one V(1); and one Mo(1) atom. In the third O site, O(2) is bonded to four Sr(1,1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(3) is bonded to four Sr(1,1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to four Sr(1,1) and two Mo(1,1) atoms. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to four Sr(1,1) and two Mo(1,1) atoms.

Sr2VMoO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(2); two equivalent O(3); two equivalent O(4); two equivalent O(5); and four O(1,1) atoms. There is one shorter (2.60 Å) and one longer (2.83 Å) Sr(1)-O(2) bond length. There is one shorter (2.59 Å) and one longer (2.85 Å) Sr(1)-O(3) bond length. There is one shorter (2.74 Å) and one longer (3.14 Å) Sr(1)-O(4) bond length. There is one shorter (2.71 Å) and one longer (3.16 Å) Sr(1)-O(5) bond length. There are a spread of Sr(1)-O(1,1) bond distances ranging from 2.60-3.11 Å. In the second Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(2); two equivalent O(3); two equivalent O(4); two equivalent O(5); and four O(1,1) atoms. There is one shorter (2.60 Å) and one longer (2.83 Å) Sr(1)-O(2) bond length. There is one shorter (2.59 Å) and one longer (2.85 Å) Sr(1)-O(3) bond length. There is one shorter (2.73 Å) and one longer (3.13 Å) Sr(1)-O(4) bond length. There is one shorter (2.72 Å) and one longer (3.17 Å) Sr(1)-O(5) bond length. There are a spread of Sr(1)-O(1,1) bond distances ranging from 2.60-3.11 Å. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. Both V(1)-O(1) bond lengths are 1.91 Å. Both V(1)-O(2) bond lengths are 2.02 Å. Both V(1)-O(3) bond lengths are 2.02 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. Both Mo(1)-O(1) bond lengths are 2.09 Å. Both Mo(1)-O(4) bond lengths are 2.03 Å. Both Mo(1)-O(5) bond lengths are 2.03 Å. In the second Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. Both Mo(1)-O(1) bond lengths are 2.09 Å. Both Mo(1)-O(4) bond lengths are 2.03 Å. Both Mo(1)-O(5) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four Sr(1,1); one V(1); and one Mo(1) atom. The O(1)-V(1) bond length is 1.91 Å. In the second O site, O(1) is bonded in a 6-coordinate geometry to four Sr(1,1); one V(1); and one Mo(1) atom. In the third O site, O(2) is bonded to four Sr(1,1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(3) is bonded to four Sr(1,1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to four Sr(1,1) and two Mo(1,1) atoms. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to four Sr(1,1) and two Mo(1,1) atoms.

[CIF] data_Sr2VMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.673 _cell_length_b 5.706 _cell_length_c 7.915 _cell_angle_alpha 89.995 _cell_angle_beta 89.998 _cell_angle_gamma 89.933 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2VMoO6 _chemical_formula_sum 'Sr4 V2 Mo2 O12' _cell_volume 256.186 _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 0.500 0.003 0.231 1.0 Sr Sr1 1 1.000 0.497 0.231 1.0 Sr Sr2 1 0.500 0.997 0.769 1.0 Sr Sr3 1 0.000 0.503 0.769 1.0 V V4 1 0.500 0.500 1.000 1.0 V V5 1 0.000 1.000 0.000 1.0 Mo Mo6 1 0.000 0.000 0.500 1.0 Mo Mo7 1 0.500 0.500 0.500 1.0 O O8 1 0.003 0.952 0.238 1.0 O O9 1 0.497 0.548 0.238 1.0 O O10 1 0.997 0.048 0.762 1.0 O O11 1 0.503 0.452 0.762 1.0 O O12 1 0.250 0.250 0.020 1.0 O O13 1 0.750 0.750 0.980 1.0 O O14 1 0.250 0.750 0.977 1.0 O O15 1 0.750 0.250 0.023 1.0 O O16 1 0.249 0.251 0.467 1.0 O O17 1 0.750 0.750 0.533 1.0 O O18 1 0.251 0.751 0.538 1.0 O O19 1 0.749 0.249 0.462 1.0 [/CIF]

K3UF3

P1

triclinic

K3UF3 crystallizes in the triclinic P1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a bent 120 degrees geometry to one F(1) and one F(3) atom. In the second K site, K(2) is bonded in a distorted T-shaped geometry to one F(1), one F(2), and one F(3) atom. In the third K site, K(3) is bonded in a distorted T-shaped geometry to one F(1), one F(2), and one F(3) atom. U(1) is bonded in a distorted T-shaped geometry to one F(1), one F(2), and one F(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(1), one K(2), one K(3), and one U(1) atom to form corner-sharing FK3U tetrahedra. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one K(2), one K(3), and one U(1) atom. In the third F site, F(3) is bonded to one K(1), one K(2), one K(3), and one U(1) atom to form corner-sharing FK3U tetrahedra.

K3UF3 crystallizes in the triclinic P1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a bent 120 degrees geometry to one F(1) and one F(3) atom. The K(1)-F(1) bond length is 2.78 Å. The K(1)-F(3) bond length is 2.78 Å. In the second K site, K(2) is bonded in a distorted T-shaped geometry to one F(1), one F(2), and one F(3) atom. The K(2)-F(1) bond length is 2.79 Å. The K(2)-F(2) bond length is 2.69 Å. The K(2)-F(3) bond length is 2.77 Å. In the third K site, K(3) is bonded in a distorted T-shaped geometry to one F(1), one F(2), and one F(3) atom. The K(3)-F(1) bond length is 2.72 Å. The K(3)-F(2) bond length is 2.72 Å. The K(3)-F(3) bond length is 2.77 Å. U(1) is bonded in a distorted T-shaped geometry to one F(1), one F(2), and one F(3) atom. The U(1)-F(1) bond length is 2.25 Å. The U(1)-F(2) bond length is 2.24 Å. The U(1)-F(3) bond length is 2.21 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(1), one K(2), one K(3), and one U(1) atom to form corner-sharing FK3U tetrahedra. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one K(2), one K(3), and one U(1) atom. In the third F site, F(3) is bonded to one K(1), one K(2), one K(3), and one U(1) atom to form corner-sharing FK3U tetrahedra.

[CIF] data_K3UF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.639 _cell_length_b 6.669 _cell_length_c 7.004 _cell_angle_alpha 117.104 _cell_angle_beta 117.159 _cell_angle_gamma 91.613 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3UF3 _chemical_formula_sum 'K3 U1 F3' _cell_volume 234.440 _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 0.752 0.240 0.505 1.0 K K1 1 0.523 0.510 0.013 1.0 K K2 1 0.242 0.801 0.528 1.0 U U3 1 0.979 0.016 0.002 1.0 F F4 1 0.889 0.899 0.216 1.0 F F5 1 0.228 0.148 0.923 1.0 F F6 1 0.681 0.132 0.814 1.0 [/CIF]

Sm3La(FeO3)4

Pm

monoclinic

Sm3La(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sm(1), one Sm(3), one La(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sm(1), one Sm(2), one La(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sm(1), one Sm(2), one Sm(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sm(2), one Sm(3), one La(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Sm(1), one La(1), and two equivalent Fe(1) atoms to form distorted OLaSmFe2 tetrahedra that share corners with two equivalent O(6)LaSmFe2 tetrahedra and corners with two equivalent O(7)Sm2Fe2 tetrahedra. In the sixth O site, O(6) is bonded to one Sm(1), one La(1), and two equivalent Fe(2) atoms to form distorted OLaSmFe2 tetrahedra that share corners with two equivalent O(5)LaSmFe2 tetrahedra and corners with two equivalent O(8)Sm2Fe2 tetrahedra. In the seventh O site, O(7) is bonded to one Sm(2), one Sm(3), and two equivalent Fe(1) atoms to form distorted OSm2Fe2 tetrahedra that share corners with two equivalent O(5)LaSmFe2 tetrahedra and corners with two equivalent O(8)Sm2Fe2 tetrahedra. In the eighth O site, O(8) is bonded to one Sm(2), one Sm(3), and two equivalent Fe(2) atoms to form distorted OSm2Fe2 tetrahedra that share corners with two equivalent O(6)LaSmFe2 tetrahedra and corners with two equivalent O(7)Sm2Fe2 tetrahedra.

Sm3La(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Sm(1)-O(5) bond length is 2.32 Å. The Sm(1)-O(6) bond length is 2.39 Å. Both Sm(1)-O(1) bond lengths are 2.35 Å. Both Sm(1)-O(2) bond lengths are 2.60 Å. Both Sm(1)-O(3) bond lengths are 2.78 Å. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Sm(2)-O(7) bond length is 2.39 Å. The Sm(2)-O(8) bond length is 2.32 Å. Both Sm(2)-O(2) bond lengths are 2.72 Å. Both Sm(2)-O(3) bond lengths are 2.56 Å. Both Sm(2)-O(4) bond lengths are 2.37 Å. In the third Sm site, Sm(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Sm(3)-O(7) bond length is 2.32 Å. The Sm(3)-O(8) bond length is 2.39 Å. Both Sm(3)-O(1) bond lengths are 2.71 Å. Both Sm(3)-O(3) bond lengths are 2.37 Å. Both Sm(3)-O(4) bond lengths are 2.59 Å. La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The La(1)-O(5) bond length is 2.50 Å. The La(1)-O(6) bond length is 2.39 Å. Both La(1)-O(1) bond lengths are 2.68 Å. Both La(1)-O(2) bond lengths are 2.39 Å. Both La(1)-O(4) bond lengths are 2.78 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 30-34°. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 2.06 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.05 Å. The Fe(1)-O(7) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-O(2) bond length is 2.03 Å. The Fe(2)-O(3) bond length is 2.07 Å. The Fe(2)-O(4) bond length is 2.04 Å. The Fe(2)-O(6) bond length is 2.04 Å. The Fe(2)-O(8) bond length is 2.02 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sm(1), one Sm(3), one La(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sm(1), one Sm(2), one La(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sm(1), one Sm(2), one Sm(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sm(2), one Sm(3), one La(1), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Sm(1), one La(1), and two equivalent Fe(1) atoms to form distorted OLaSmFe2 tetrahedra that share corners with two equivalent O(6)LaSmFe2 tetrahedra and corners with two equivalent O(7)Sm2Fe2 tetrahedra. In the sixth O site, O(6) is bonded to one Sm(1), one La(1), and two equivalent Fe(2) atoms to form distorted OLaSmFe2 tetrahedra that share corners with two equivalent O(5)LaSmFe2 tetrahedra and corners with two equivalent O(8)Sm2Fe2 tetrahedra. In the seventh O site, O(7) is bonded to one Sm(2), one Sm(3), and two equivalent Fe(1) atoms to form distorted OSm2Fe2 tetrahedra that share corners with two equivalent O(5)LaSmFe2 tetrahedra and corners with two equivalent O(8)Sm2Fe2 tetrahedra. In the eighth O site, O(8) is bonded to one Sm(2), one Sm(3), and two equivalent Fe(2) atoms to form distorted OSm2Fe2 tetrahedra that share corners with two equivalent O(6)LaSmFe2 tetrahedra and corners with two equivalent O(7)Sm2Fe2 tetrahedra.

[CIF] data_LaSm3(FeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.825 _cell_length_b 5.476 _cell_length_c 5.696 _cell_angle_alpha 89.939 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSm3(FeO3)4 _chemical_formula_sum 'La1 Sm3 Fe4 O12' _cell_volume 244.074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.488 0.551 1.0 Sm Sm1 1 0.500 0.015 0.060 1.0 Sm Sm2 1 0.000 0.515 0.436 1.0 Sm Sm3 1 0.000 0.986 0.940 1.0 Fe Fe4 1 0.248 0.499 0.998 1.0 Fe Fe5 1 0.753 0.001 0.500 1.0 Fe Fe6 1 0.752 0.499 0.998 1.0 Fe Fe7 1 0.247 0.001 0.500 1.0 O O8 1 0.299 0.194 0.805 1.0 O O9 1 0.704 0.298 0.297 1.0 O O10 1 0.804 0.799 0.201 1.0 O O11 1 0.195 0.698 0.699 1.0 O O12 1 0.196 0.799 0.201 1.0 O O13 1 0.805 0.698 0.699 1.0 O O14 1 0.701 0.194 0.805 1.0 O O15 1 0.296 0.298 0.297 1.0 O O16 1 0.500 0.600 0.976 1.0 O O17 1 0.500 0.916 0.468 1.0 O O18 1 0.000 0.399 0.032 1.0 O O19 1 0.000 0.103 0.536 1.0 [/CIF]

MnCoO4

Cmmm

orthorhombic

MnCoO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with eight equivalent Co(1)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with eight equivalent Mn(1)O6 octahedra and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom.

MnCoO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with eight equivalent Co(1)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Mn(1)-O(1) bond lengths are 1.91 Å. All Mn(1)-O(2) bond lengths are 1.91 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with eight equivalent Mn(1)O6 octahedra and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Co(1)-O(2) bond lengths are 1.84 Å. All Co(1)-O(1) bond lengths are 1.87 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom.

[CIF] data_MnCoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.355 _cell_length_b 4.355 _cell_length_c 2.917 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.509 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCoO4 _chemical_formula_sum 'Mn1 Co1 O4' _cell_volume 55.303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.500 1.0 Co Co1 1 0.500 0.500 0.000 1.0 O O2 1 0.690 0.310 0.500 1.0 O O3 1 0.200 0.200 0.000 1.0 O O4 1 0.800 0.800 0.000 1.0 O O5 1 0.310 0.690 0.500 1.0 [/CIF]

YFeMn

Imma

orthorhombic

YFeMn crystallizes in the orthorhombic Imma space group. Y(1) is bonded in a 16-coordinate geometry to four equivalent Y(1), six equivalent Mn(1), and six equivalent Fe(1) atoms. Mn(1) is bonded to six equivalent Y(1), two equivalent Mn(1), and four equivalent Fe(1) atoms to form MnY6Mn2Fe4 cuboctahedra that share corners with eight equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, corners with ten equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, edges with six equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, faces with six equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, and faces with twelve equivalent Fe(1)Y6Mn4Fe2 cuboctahedra. Fe(1) is bonded to six equivalent Y(1), four equivalent Mn(1), and two equivalent Fe(1) atoms to form FeY6Mn4Fe2 cuboctahedra that share corners with eight equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, corners with ten equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, edges with six equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, faces with six equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, and faces with twelve equivalent Mn(1)Y6Mn2Fe4 cuboctahedra.

YFeMn crystallizes in the orthorhombic Imma space group. Y(1) is bonded in a 16-coordinate geometry to four equivalent Y(1), six equivalent Mn(1), and six equivalent Fe(1) atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Y(1)-Y(1) bond lengths. There are four shorter (3.00 Å) and two longer (3.04 Å) Y(1)-Mn(1) bond lengths. There are two shorter (3.00 Å) and four longer (3.04 Å) Y(1)-Fe(1) bond lengths. Mn(1) is bonded to six equivalent Y(1), two equivalent Mn(1), and four equivalent Fe(1) atoms to form MnY6Mn2Fe4 cuboctahedra that share corners with eight equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, corners with ten equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, edges with six equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, faces with six equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, and faces with twelve equivalent Fe(1)Y6Mn4Fe2 cuboctahedra. Both Mn(1)-Mn(1) bond lengths are 2.61 Å. All Mn(1)-Fe(1) bond lengths are 2.58 Å. Fe(1) is bonded to six equivalent Y(1), four equivalent Mn(1), and two equivalent Fe(1) atoms to form FeY6Mn4Fe2 cuboctahedra that share corners with eight equivalent Mn(1)Y6Mn2Fe4 cuboctahedra, corners with ten equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, edges with six equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, faces with six equivalent Fe(1)Y6Mn4Fe2 cuboctahedra, and faces with twelve equivalent Mn(1)Y6Mn2Fe4 cuboctahedra. Both Fe(1)-Fe(1) bond lengths are 2.55 Å.

[CIF] data_YMnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.152 _cell_length_b 5.152 _cell_length_c 5.152 _cell_angle_alpha 120.714 _cell_angle_beta 119.238 _cell_angle_gamma 90.046 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMnFe _chemical_formula_sum 'Y2 Mn2 Fe2' _cell_volume 96.699 _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 0.373 0.123 0.250 1.0 Y Y1 1 0.627 0.877 0.750 1.0 Mn Mn2 1 0.500 0.500 0.000 1.0 Mn Mn3 1 0.000 0.500 0.500 1.0 Fe Fe4 1 0.000 0.500 0.000 1.0 Fe Fe5 1 0.000 0.000 0.500 1.0 [/CIF]

Co2MnGa

Fm-3m

cubic

Co2MnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Co(1) and six equivalent Ga(1) atoms. Co(1) is bonded in a body-centered cubic geometry to four equivalent Mn(1) and four equivalent Ga(1) atoms. Ga(1) is bonded in a distorted body-centered cubic geometry to six equivalent Mn(1) and eight equivalent Co(1) atoms.

Co2MnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Co(1) and six equivalent Ga(1) atoms. All Mn(1)-Co(1) bond lengths are 2.46 Å. All Mn(1)-Ga(1) bond lengths are 2.84 Å. Co(1) is bonded in a body-centered cubic geometry to four equivalent Mn(1) and four equivalent Ga(1) atoms. All Co(1)-Ga(1) bond lengths are 2.46 Å. Ga(1) is bonded in a distorted body-centered cubic geometry to six equivalent Mn(1) and eight equivalent Co(1) atoms.

[CIF] data_MnGaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.016 _cell_length_b 4.016 _cell_length_c 4.016 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnGaCo2 _chemical_formula_sum 'Mn1 Ga1 Co2' _cell_volume 45.786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.500 0.500 0.500 1.0 Ga Ga1 1 0.000 0.000 0.000 1.0 Co Co2 1 0.750 0.750 0.750 1.0 Co Co3 1 0.250 0.250 0.250 1.0 [/CIF]

UAs2H6O11

C2/c

monoclinic

UAs2H6O11 crystallizes in the monoclinic C2/c space group. U(1) is bonded to one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with two equivalent U(1)O7 pentagonal bipyramids. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one U(1), one As(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one U(1), one As(1), and one H(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one U(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one As(1) and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one As(1) and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one U(1) and two equivalent H(1) atoms.

UAs2H6O11 crystallizes in the monoclinic C2/c space group. U(1) is bonded to one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent As(1)O4 tetrahedra. The U(1)-O(6) bond length is 2.44 Å. Both U(1)-O(1) bond lengths are 2.38 Å. Both U(1)-O(2) bond lengths are 2.44 Å. Both U(1)-O(3) bond lengths are 1.81 Å. As(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with two equivalent U(1)O7 pentagonal bipyramids. The As(1)-O(1) bond length is 1.71 Å. The As(1)-O(2) bond length is 1.71 Å. The As(1)-O(4) bond length is 1.74 Å. The As(1)-O(5) bond length is 1.74 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(5) atom. The H(2)-O(1) bond length is 1.77 Å. The H(2)-O(5) bond length is 1.00 Å. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one O(4) atom. The H(3)-O(2) bond length is 1.61 Å. The H(3)-O(4) bond length is 1.02 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one U(1), one As(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one U(1), one As(1), and one H(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one U(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one As(1) and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one As(1) and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one U(1) and two equivalent H(1) atoms.

[CIF] data_UAs2H6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.086 _cell_length_b 8.086 _cell_length_c 9.104 _cell_angle_alpha 62.304 _cell_angle_beta 62.304 _cell_angle_gamma 68.584 _symmetry_Int_Tables_number 1 _chemical_formula_structural UAs2H6O11 _chemical_formula_sum 'U2 As4 H12 O22' _cell_volume 458.144 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.658 0.342 0.750 1.0 U U1 1 0.342 0.658 0.250 1.0 As As2 1 0.811 0.812 0.442 1.0 As As3 1 0.812 0.811 0.942 1.0 As As4 1 0.188 0.189 0.058 1.0 As As5 1 0.189 0.188 0.558 1.0 H H6 1 0.342 0.685 0.825 1.0 H H7 1 0.001 0.791 0.082 1.0 H H8 1 0.315 0.658 0.675 1.0 H H9 1 0.640 0.839 0.282 1.0 H H10 1 0.161 0.360 0.218 1.0 H H11 1 0.209 0.999 0.418 1.0 H H12 1 0.791 0.001 0.582 1.0 H H13 1 0.839 0.640 0.782 1.0 H H14 1 0.360 0.161 0.718 1.0 H H15 1 0.685 0.342 0.325 1.0 H H16 1 0.999 0.209 0.918 1.0 H H17 1 0.658 0.315 0.175 1.0 O O18 1 0.259 0.986 0.213 1.0 O O19 1 0.762 0.638 0.649 1.0 O O20 1 0.389 0.701 0.022 1.0 O O21 1 0.014 0.741 0.287 1.0 O O22 1 0.626 0.901 0.363 1.0 O O23 1 0.010 0.833 0.957 1.0 O O24 1 0.390 0.610 0.750 1.0 O O25 1 0.167 0.990 0.543 1.0 O O26 1 0.701 0.389 0.522 1.0 O O27 1 0.099 0.374 0.137 1.0 O O28 1 0.638 0.762 0.149 1.0 O O29 1 0.362 0.238 0.851 1.0 O O30 1 0.901 0.626 0.863 1.0 O O31 1 0.299 0.611 0.478 1.0 O O32 1 0.833 0.010 0.457 1.0 O O33 1 0.610 0.390 0.250 1.0 O O34 1 0.990 0.167 0.043 1.0 O O35 1 0.374 0.099 0.637 1.0 O O36 1 0.986 0.259 0.713 1.0 O O37 1 0.611 0.299 0.978 1.0 O O38 1 0.238 0.362 0.351 1.0 O O39 1 0.741 0.014 0.787 1.0 [/CIF]

TmHg2Cd

Fm-3m

cubic

TmHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. Hg(1) is bonded in a body-centered cubic geometry to four equivalent Tm(1) and four equivalent Cd(1) atoms. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hg(1) atoms.

TmHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a body-centered cubic geometry to eight equivalent Hg(1) atoms. All Tm(1)-Hg(1) bond lengths are 3.07 Å. Hg(1) is bonded in a body-centered cubic geometry to four equivalent Tm(1) and four equivalent Cd(1) atoms. All Hg(1)-Cd(1) bond lengths are 3.07 Å. Cd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hg(1) atoms.

[CIF] data_TmCdHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.008 _cell_length_b 5.008 _cell_length_c 5.008 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmCdHg2 _chemical_formula_sum 'Tm1 Cd1 Hg2' _cell_volume 88.819 _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 Tm Tm0 1 0.750 0.750 0.750 1.0 Cd Cd1 1 0.250 0.250 0.250 1.0 Hg Hg2 1 0.000 0.000 0.000 1.0 Hg Hg3 1 0.500 0.500 0.500 1.0 [/CIF]

Cs2CuP2O7

Cc

monoclinic

Cs2CuP2O7 crystallizes in the monoclinic Cc 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(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent Cs(2)O8 hexagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one P(2)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(5), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Cs(2)O8 hexagonal bipyramid, a cornercorner with one P(2)O4 tetrahedra, and edges with two equivalent Cs(2)O8 hexagonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cs(2)O8 hexagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one Cs(2)O8 hexagonal bipyramid. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one P(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one P(1), and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(2) atom. In the sixth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(2) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(1) atom.

Cs2CuP2O7 crystallizes in the monoclinic Cc 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(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. The Cs(1)-O(2) bond length is 3.21 Å. The Cs(1)-O(3) bond length is 3.18 Å. The Cs(1)-O(4) bond length is 3.37 Å. The Cs(1)-O(5) bond length is 3.06 Å. The Cs(1)-O(6) bond length is 3.26 Å. The Cs(1)-O(7) bond length is 3.21 Å. There is one shorter (3.24 Å) and one longer (3.25 Å) Cs(1)-O(1) bond length. In the second Cs site, Cs(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent Cs(2)O8 hexagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one P(2)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. The Cs(2)-O(1) bond length is 3.01 Å. The Cs(2)-O(2) bond length is 3.14 Å. The Cs(2)-O(4) bond length is 3.21 Å. The Cs(2)-O(5) bond length is 3.49 Å. The Cs(2)-O(6) bond length is 3.47 Å. The Cs(2)-O(7) bond length is 3.28 Å. There is one shorter (3.16 Å) and one longer (3.39 Å) Cs(2)-O(3) bond length. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(4), one O(5), one O(6), and one O(7) atom. The Cu(1)-O(4) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 1.99 Å. The Cu(1)-O(6) bond length is 1.96 Å. The Cu(1)-O(7) bond length is 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Cs(2)O8 hexagonal bipyramid, a cornercorner with one P(2)O4 tetrahedra, and edges with two equivalent Cs(2)O8 hexagonal bipyramids. The P(1)-O(2) bond length is 1.65 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cs(2)O8 hexagonal bipyramids, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one Cs(2)O8 hexagonal bipyramid. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(2) bond length is 1.65 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.55 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one P(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one P(1), and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one P(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(2) atom. In the sixth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(2) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Cu(1), and one P(1) atom.

[CIF] data_Cs2CuP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.581 _cell_length_b 7.581 _cell_length_c 10.104 _cell_angle_alpha 79.269 _cell_angle_beta 79.269 _cell_angle_gamma 120.202 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CuP2O7 _chemical_formula_sum 'Cs4 Cu2 P4 O14' _cell_volume 465.504 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.382 0.470 0.131 1.0 Cs Cs1 1 0.470 0.382 0.631 1.0 Cs Cs2 1 0.601 0.019 0.312 1.0 Cs Cs3 1 0.019 0.601 0.812 1.0 Cu Cu4 1 0.014 0.778 0.289 1.0 Cu Cu5 1 0.778 0.014 0.789 1.0 P P6 1 0.386 0.985 0.998 1.0 P P7 1 0.985 0.386 0.498 1.0 P P8 1 0.024 0.036 0.993 1.0 P P9 1 0.036 0.024 0.493 1.0 O O10 1 0.272 0.114 0.423 1.0 O O11 1 0.114 0.272 0.923 1.0 O O12 1 0.991 0.208 0.428 1.0 O O13 1 0.208 0.991 0.928 1.0 O O14 1 0.546 0.208 0.001 1.0 O O15 1 0.208 0.546 0.501 1.0 O O16 1 0.978 0.973 0.156 1.0 O O17 1 0.973 0.978 0.656 1.0 O O18 1 0.827 0.880 0.955 1.0 O O19 1 0.880 0.827 0.455 1.0 O O20 1 0.479 0.898 0.900 1.0 O O21 1 0.898 0.479 0.400 1.0 O O22 1 0.249 0.808 0.148 1.0 O O23 1 0.808 0.249 0.648 1.0 [/CIF]

MgMn6(OF)6

Pm

monoclinic

MgMn6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(2), two equivalent O(1), one F(3), and two equivalent F(4) atoms to form MgO3F3 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(1)O3F2 square pyramids, edges with two equivalent Mn(2)O3F3 octahedra, and edges with four equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-38°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(2) atom to form MnO3F2 square pyramids that share a cornercorner with one Mg(1)O3F3 octahedra, a cornercorner with one Mn(2)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, and an edgeedge with one Mn(1)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 43-58°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(3), and two equivalent F(4) atoms to form distorted MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Mn(1)O3F2 square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with four equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-38°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted MnO3F3 octahedra that share corners with three equivalent Mn(1)O3F2 square pyramids, an edgeedge with one Mn(3)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(3), and two equivalent F(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(3) atom.

MgMn6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(2), two equivalent O(1), one F(3), and two equivalent F(4) atoms to form MgO3F3 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Mn(1)O3F2 square pyramids, edges with two equivalent Mn(2)O3F3 octahedra, and edges with four equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-38°. The Mg(1)-O(2) bond length is 1.95 Å. Both Mg(1)-O(1) bond lengths are 2.15 Å. The Mg(1)-F(3) bond length is 1.96 Å. Both Mg(1)-F(4) bond lengths are 2.04 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(2) atom to form MnO3F2 square pyramids that share a cornercorner with one Mg(1)O3F3 octahedra, a cornercorner with one Mn(2)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, and an edgeedge with one Mn(1)O3F2 square pyramid. The corner-sharing octahedral tilt angles range from 43-58°. The Mn(1)-O(1) bond length is 2.03 Å. The Mn(1)-O(3) bond length is 1.93 Å. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-F(1) bond length is 2.07 Å. The Mn(1)-F(2) bond length is 2.02 Å. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(3), and two equivalent F(4) atoms to form distorted MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Mn(1)O3F2 square pyramids, edges with two equivalent Mg(1)O3F3 octahedra, and edges with four equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-38°. The Mn(2)-O(2) bond length is 2.00 Å. Both Mn(2)-O(1) bond lengths are 2.15 Å. The Mn(2)-F(3) bond length is 2.11 Å. Both Mn(2)-F(4) bond lengths are 2.42 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form distorted MnO3F3 octahedra that share corners with three equivalent Mn(1)O3F2 square pyramids, an edgeedge with one Mn(3)O3F3 octahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. The Mn(3)-O(1) bond length is 1.97 Å. The Mn(3)-O(2) bond length is 2.01 Å. The Mn(3)-O(3) bond length is 1.87 Å. The Mn(3)-F(2) bond length is 2.14 Å. The Mn(3)-F(3) bond length is 2.34 Å. The Mn(3)-F(4) bond length is 2.05 Å. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(3), and two equivalent F(2) atoms. The Mn(4)-O(4) bond length is 2.05 Å. Both Mn(4)-O(3) bond lengths are 2.08 Å. Both Mn(4)-F(2) bond lengths are 2.33 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(2), and one Mn(3) atom.

[CIF] data_MgMn6(OF)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.016 _cell_length_b 5.240 _cell_length_c 9.147 _cell_angle_alpha 89.997 _cell_angle_beta 89.989 _cell_angle_gamma 98.919 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6(OF)6 _chemical_formula_sum 'Mg1 Mn6 O6 F6' _cell_volume 237.523 _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 0.950 0.554 0.671 1.0 Mn Mn1 1 0.991 0.934 0.008 1.0 Mn Mn2 1 0.992 0.934 0.333 1.0 Mn Mn3 1 0.385 0.035 0.671 1.0 Mn Mn4 1 0.436 0.546 0.855 1.0 Mn Mn5 1 0.622 0.406 0.171 1.0 Mn Mn6 1 0.437 0.546 0.487 1.0 O O7 1 0.175 0.789 0.506 1.0 O O8 1 0.174 0.789 0.836 1.0 O O9 1 0.269 0.384 0.671 1.0 O O10 1 0.666 0.684 0.006 1.0 O O11 1 0.666 0.684 0.335 1.0 O O12 1 0.850 0.113 0.171 1.0 F F13 1 0.153 0.728 0.171 1.0 F F14 1 0.294 0.237 0.002 1.0 F F15 1 0.294 0.237 0.340 1.0 F F16 1 0.681 0.789 0.671 1.0 F F17 1 0.719 0.313 0.529 1.0 F F18 1 0.719 0.313 0.812 1.0 [/CIF]

Li7VP4

P1

triclinic

Li7VP4 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one P(3) and two equivalent P(2) atoms. In the second Li site, Li(2) is bonded in a single-bond geometry to one P(2) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one P(4) and one P(8) atom. In the fourth Li site, Li(4) is bonded in a linear geometry to one P(2) and one P(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one P(1), one P(2), one P(4), and two equivalent P(8) atoms. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one P(5), one P(7), and two equivalent P(6) atoms. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one V(1), one P(2), one P(4), one P(5), and two equivalent P(3) atoms. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one P(1), one P(5), and one P(7) atom. In the ninth Li site, Li(9) is bonded in a 2-coordinate geometry to one P(3) and one P(4) atom. In the tenth Li site, Li(10) is bonded in a 3-coordinate geometry to one P(1), one P(6), and two equivalent P(5) atoms. In the eleventh Li site, Li(11) is bonded in a distorted single-bond geometry to one P(7) atom. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one V(1), one P(1), one P(8), and two equivalent P(7) atoms. In the thirteenth Li site, Li(13) is bonded in a distorted L-shaped geometry to one P(2) and one P(8) atom. In the fourteenth Li site, Li(14) is bonded in a distorted single-bond geometry to one P(6) and one P(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 9-coordinate geometry to one Li(12), one Li(7), one P(3), one P(5), one P(6), one P(7), one P(8), and two equivalent P(4) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one P(2), one P(3), one P(5), one P(8), and two equivalent P(1) atoms. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to one Li(10), one Li(12), one Li(5), one Li(8), two equivalent V(2), and one P(5) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to one Li(13), one Li(2), one Li(4), one Li(5), one Li(7), two equivalent Li(1), and one V(2) atom. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(9), two equivalent Li(7), one V(1), and one V(2) atom. In the fourth P site, P(4) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Li(7), one Li(9), two equivalent V(1), and one P(7) atom. In the fifth P site, P(5) is bonded in a 8-coordinate geometry to one Li(6), one Li(7), one Li(8), two equivalent Li(10), one V(1), one V(2), and one P(1) atom. In the sixth P site, P(6) is bonded in a 7-coordinate geometry to one Li(10), one Li(14), one Li(4), two equivalent Li(6), one V(1), and one P(7) atom. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Li(11), one Li(14), one Li(6), one Li(8), two equivalent Li(12), one V(1), one P(4), and one P(6) atom. In the eighth P site, P(8) is bonded in a 7-coordinate geometry to one Li(12), one Li(13), one Li(3), two equivalent Li(5), one V(1), and one V(2) atom.

Li7VP4 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one P(3) and two equivalent P(2) atoms. The Li(1)-P(3) bond length is 2.39 Å. There is one shorter (2.47 Å) and one longer (2.54 Å) Li(1)-P(2) bond length. In the second Li site, Li(2) is bonded in a single-bond geometry to one P(2) atom. The Li(2)-P(2) bond length is 2.29 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one P(4) and one P(8) atom. The Li(3)-P(4) bond length is 2.28 Å. The Li(3)-P(8) bond length is 2.27 Å. In the fourth Li site, Li(4) is bonded in a linear geometry to one P(2) and one P(6) atom. The Li(4)-P(2) bond length is 2.26 Å. The Li(4)-P(6) bond length is 2.26 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one P(1), one P(2), one P(4), and two equivalent P(8) atoms. The Li(5)-P(1) bond length is 2.45 Å. The Li(5)-P(2) bond length is 2.32 Å. The Li(5)-P(4) bond length is 2.49 Å. There is one shorter (2.40 Å) and one longer (2.55 Å) Li(5)-P(8) bond length. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one P(5), one P(7), and two equivalent P(6) atoms. The Li(6)-P(5) bond length is 2.57 Å. The Li(6)-P(7) bond length is 2.64 Å. There is one shorter (2.34 Å) and one longer (2.37 Å) Li(6)-P(6) bond length. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one V(1), one P(2), one P(4), one P(5), and two equivalent P(3) atoms. The Li(7)-V(1) bond length is 2.81 Å. The Li(7)-P(2) bond length is 2.28 Å. The Li(7)-P(4) bond length is 2.40 Å. The Li(7)-P(5) bond length is 2.73 Å. There is one shorter (2.39 Å) and one longer (2.43 Å) Li(7)-P(3) bond length. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one P(1), one P(5), and one P(7) atom. The Li(8)-P(1) bond length is 2.40 Å. The Li(8)-P(5) bond length is 2.52 Å. The Li(8)-P(7) bond length is 2.59 Å. In the ninth Li site, Li(9) is bonded in a 2-coordinate geometry to one P(3) and one P(4) atom. The Li(9)-P(3) bond length is 2.45 Å. The Li(9)-P(4) bond length is 2.40 Å. In the tenth Li site, Li(10) is bonded in a 3-coordinate geometry to one P(1), one P(6), and two equivalent P(5) atoms. The Li(10)-P(1) bond length is 2.36 Å. The Li(10)-P(6) bond length is 2.32 Å. There is one shorter (2.38 Å) and one longer (2.66 Å) Li(10)-P(5) bond length. In the eleventh Li site, Li(11) is bonded in a distorted single-bond geometry to one P(7) atom. The Li(11)-P(7) bond length is 2.38 Å. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one V(1), one P(1), one P(8), and two equivalent P(7) atoms. The Li(12)-V(1) bond length is 2.68 Å. The Li(12)-P(1) bond length is 2.50 Å. The Li(12)-P(8) bond length is 2.50 Å. There is one shorter (2.51 Å) and one longer (2.56 Å) Li(12)-P(7) bond length. In the thirteenth Li site, Li(13) is bonded in a distorted L-shaped geometry to one P(2) and one P(8) atom. The Li(13)-P(2) bond length is 2.29 Å. The Li(13)-P(8) bond length is 2.37 Å. In the fourteenth Li site, Li(14) is bonded in a distorted single-bond geometry to one P(6) and one P(7) atom. The Li(14)-P(6) bond length is 2.26 Å. The Li(14)-P(7) bond length is 2.68 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 9-coordinate geometry to one Li(12), one Li(7), one P(3), one P(5), one P(6), one P(7), one P(8), and two equivalent P(4) atoms. The V(1)-P(3) bond length is 2.33 Å. The V(1)-P(5) bond length is 2.46 Å. The V(1)-P(6) bond length is 2.29 Å. The V(1)-P(7) bond length is 2.64 Å. The V(1)-P(8) bond length is 2.37 Å. There is one shorter (2.47 Å) and one longer (2.49 Å) V(1)-P(4) bond length. In the second V site, V(2) is bonded in a 6-coordinate geometry to one P(2), one P(3), one P(5), one P(8), and two equivalent P(1) atoms. The V(2)-P(2) bond length is 2.39 Å. The V(2)-P(3) bond length is 2.36 Å. The V(2)-P(5) bond length is 2.37 Å. The V(2)-P(8) bond length is 2.32 Å. There is one shorter (2.45 Å) and one longer (2.48 Å) V(2)-P(1) bond length. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 7-coordinate geometry to one Li(10), one Li(12), one Li(5), one Li(8), two equivalent V(2), and one P(5) atom. The P(1)-P(5) bond length is 2.25 Å. In the second P site, P(2) is bonded in a 8-coordinate geometry to one Li(13), one Li(2), one Li(4), one Li(5), one Li(7), two equivalent Li(1), and one V(2) atom. In the third P site, P(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(9), two equivalent Li(7), one V(1), and one V(2) atom. In the fourth P site, P(4) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Li(7), one Li(9), two equivalent V(1), and one P(7) atom. The P(4)-P(7) bond length is 2.64 Å. In the fifth P site, P(5) is bonded in a 8-coordinate geometry to one Li(6), one Li(7), one Li(8), two equivalent Li(10), one V(1), one V(2), and one P(1) atom. In the sixth P site, P(6) is bonded in a 7-coordinate geometry to one Li(10), one Li(14), one Li(4), two equivalent Li(6), one V(1), and one P(7) atom. The P(6)-P(7) bond length is 2.17 Å. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Li(11), one Li(14), one Li(6), one Li(8), two equivalent Li(12), one V(1), one P(4), and one P(6) atom. In the eighth P site, P(8) is bonded in a 7-coordinate geometry to one Li(12), one Li(13), one Li(3), two equivalent Li(5), one V(1), and one V(2) atom.

[CIF] data_Li7VP4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.542 _cell_length_b 8.090 _cell_length_c 9.146 _cell_angle_alpha 87.907 _cell_angle_beta 103.808 _cell_angle_gamma 103.398 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7VP4 _chemical_formula_sum 'Li14 V2 P8' _cell_volume 317.422 _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 0.769 0.849 0.638 1.0 Li Li1 1 0.092 0.114 0.474 1.0 Li Li2 1 0.076 0.446 0.718 1.0 Li Li3 1 0.206 0.807 0.469 1.0 Li Li4 1 0.342 0.222 0.802 1.0 Li Li5 1 0.553 0.652 0.332 1.0 Li Li6 1 0.250 0.725 0.795 1.0 Li Li7 1 0.564 0.076 0.268 1.0 Li Li8 1 0.614 0.518 0.690 1.0 Li Li9 1 0.966 0.904 0.193 1.0 Li Li10 1 0.556 0.323 0.441 1.0 Li Li11 1 0.085 0.254 0.177 1.0 Li Li12 1 0.788 0.159 0.656 1.0 Li Li13 1 0.094 0.456 0.461 1.0 V V14 1 0.044 0.546 0.035 1.0 V V15 1 0.666 0.998 0.922 1.0 P P16 1 0.232 0.054 0.019 1.0 P P17 1 0.331 0.978 0.675 1.0 P P18 1 0.805 0.741 0.887 1.0 P P19 1 0.474 0.506 0.928 1.0 P P20 1 0.419 0.822 0.092 1.0 P P21 1 0.008 0.631 0.264 1.0 P P22 1 0.662 0.395 0.201 1.0 P P23 1 0.896 0.283 0.900 1.0 [/CIF]

Dy2Ni2Al

Immm

orthorhombic

Dy2Ni2Al crystallizes in the orthorhombic Immm space group. Dy(1) is bonded in a 10-coordinate geometry to six equivalent Ni(1) and four equivalent Al(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to six equivalent Dy(1), one Ni(1), and two equivalent Al(1) atoms. Al(1) is bonded to eight equivalent Dy(1) and four equivalent Ni(1) atoms to form a mixture of distorted face and edge-sharing AlDy8Ni4 cuboctahedra.

Dy2Ni2Al crystallizes in the orthorhombic Immm space group. Dy(1) is bonded in a 10-coordinate geometry to six equivalent Ni(1) and four equivalent Al(1) atoms. There are two shorter (2.83 Å) and four longer (2.95 Å) Dy(1)-Ni(1) bond lengths. There are two shorter (3.16 Å) and two longer (3.21 Å) Dy(1)-Al(1) bond lengths. Ni(1) is bonded in a 9-coordinate geometry to six equivalent Dy(1), one Ni(1), and two equivalent Al(1) atoms. The Ni(1)-Ni(1) bond length is 2.49 Å. Both Ni(1)-Al(1) bond lengths are 2.53 Å. Al(1) is bonded to eight equivalent Dy(1) and four equivalent Ni(1) atoms to form a mixture of distorted face and edge-sharing AlDy8Ni4 cuboctahedra.

[CIF] data_Dy2AlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.335 _cell_length_b 5.335 _cell_length_c 5.335 _cell_angle_alpha 134.057 _cell_angle_beta 119.703 _cell_angle_gamma 78.996 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2AlNi2 _chemical_formula_sum 'Dy2 Al1 Ni2' _cell_volume 91.878 _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 0.703 0.203 0.500 1.0 Dy Dy1 1 0.297 0.797 0.500 1.0 Al Al2 1 0.000 0.000 0.000 1.0 Ni Ni3 1 0.268 0.500 0.768 1.0 Ni Ni4 1 0.732 0.500 0.232 1.0 [/CIF]

InN3

Pm-3m

cubic

InN3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. In(1) is bonded to twelve equivalent N(1) atoms to form a mixture of face and corner-sharing InN12 cuboctahedra. N(1) is bonded in a square co-planar geometry to four equivalent In(1) atoms.

InN3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. In(1) is bonded to twelve equivalent N(1) atoms to form a mixture of face and corner-sharing InN12 cuboctahedra. All In(1)-N(1) bond lengths are 2.49 Å. N(1) is bonded in a square co-planar geometry to four equivalent In(1) atoms.

[CIF] data_InN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.520 _cell_length_b 3.520 _cell_length_c 3.520 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InN3 _chemical_formula_sum 'In1 N3' _cell_volume 43.626 _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 In In0 1 0.500 0.500 0.500 1.0 N N1 1 0.000 0.500 0.000 1.0 N N2 1 0.500 0.000 0.000 1.0 N N3 1 0.000 0.000 0.500 1.0 [/CIF]

TmTaOs2

Fm-3m

cubic

TmTaOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. Ta(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. Os(1) is bonded in a body-centered cubic geometry to four equivalent Tm(1) and four equivalent Ta(1) atoms.

TmTaOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. All Tm(1)-Os(1) bond lengths are 2.81 Å. Ta(1) is bonded in a body-centered cubic geometry to eight equivalent Os(1) atoms. All Ta(1)-Os(1) bond lengths are 2.81 Å. Os(1) is bonded in a body-centered cubic geometry to four equivalent Tm(1) and four equivalent Ta(1) atoms.

[CIF] data_TmTaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.590 _cell_length_b 4.590 _cell_length_c 4.590 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmTaOs2 _chemical_formula_sum 'Tm1 Ta1 Os2' _cell_volume 68.377 _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 0.750 0.750 0.750 1.0 Ta Ta1 1 0.250 0.250 0.250 1.0 Os Os2 1 0.000 0.000 0.000 1.0 Os Os3 1 0.500 0.500 0.500 1.0 [/CIF]

Ba2HoCoCu2O7

Pmmm

orthorhombic

Ba2HoCoCu2O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Ho(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ho(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Co(1), and one Cu(1) atom to form distorted OBa4CoCu octahedra that share corners with four equivalent O(4)Ba4Co2 octahedra, corners with five equivalent O(2)Ba4CoCu octahedra, edges with four equivalent O(2)Ba4CoCu octahedra, and faces with two equivalent O(4)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ho(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with two equivalent O(4)Ba4Co2 octahedra, corners with eight equivalent O(2)Ba4CoCu octahedra, edges with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(2)Ba4CoCu octahedra. The corner-sharing octahedral tilt angles range from 0-69°.

Ba2HoCoCu2O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Ba(1)-O(1) bond lengths are 3.02 Å. Both Ba(1)-O(3) bond lengths are 3.00 Å. Both Ba(1)-O(4) bond lengths are 2.91 Å. All Ba(1)-O(2) bond lengths are 2.77 Å. Ho(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. All Ho(1)-O(1) bond lengths are 2.42 Å. All Ho(1)-O(3) bond lengths are 2.40 Å. Co(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Co(1)-O(2) bond lengths are 1.81 Å. Both Co(1)-O(4) bond lengths are 1.96 Å. Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. The Cu(1)-O(2) bond length is 2.44 Å. Both Cu(1)-O(1) bond lengths are 1.94 Å. Both Cu(1)-O(3) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ho(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Co(1), and one Cu(1) atom to form distorted OBa4CoCu octahedra that share corners with four equivalent O(4)Ba4Co2 octahedra, corners with five equivalent O(2)Ba4CoCu octahedra, edges with four equivalent O(2)Ba4CoCu octahedra, and faces with two equivalent O(4)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ho(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with two equivalent O(4)Ba4Co2 octahedra, corners with eight equivalent O(2)Ba4CoCu octahedra, edges with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(2)Ba4CoCu octahedra. The corner-sharing octahedral tilt angles range from 0-69°.

[CIF] data_Ba2HoCoCu2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.849 _cell_length_b 3.913 _cell_length_c 11.822 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2HoCoCu2O7 _chemical_formula_sum 'Ba2 Ho1 Co1 Cu2 O7' _cell_volume 178.069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.184 1.0 Ba Ba1 1 0.500 0.500 0.816 1.0 Ho Ho2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.000 0.000 0.000 1.0 Cu Cu4 1 0.000 0.000 0.359 1.0 Cu Cu5 1 0.000 0.000 0.641 1.0 O O6 1 0.500 0.000 0.379 1.0 O O7 1 0.500 0.000 0.621 1.0 O O8 1 0.000 0.000 0.153 1.0 O O9 1 0.000 0.000 0.847 1.0 O O10 1 0.000 0.500 0.379 1.0 O O11 1 0.000 0.500 0.621 1.0 O O12 1 0.000 0.500 0.000 1.0 [/CIF]

FeGe

C2/m

monoclinic

FeGe crystallizes in the monoclinic C2/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), two equivalent Ge(1), and four equivalent Ge(2) atoms. In the second Fe site, Fe(2) is bonded in a 10-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), two equivalent Ge(1), and four equivalent Ge(2) atoms. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(3), three equivalent Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Fe(1), one Fe(2), four equivalent Fe(3), and two equivalent Ge(1) atoms. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), and three equivalent Fe(3) atoms.

FeGe crystallizes in the monoclinic C2/m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), two equivalent Ge(1), and four equivalent Ge(2) atoms. Both Fe(1)-Fe(2) bond lengths are 2.45 Å. Both Fe(1)-Fe(3) bond lengths are 2.62 Å. Both Fe(1)-Ge(1) bond lengths are 2.47 Å. All Fe(1)-Ge(2) bond lengths are 2.46 Å. In the second Fe site, Fe(2) is bonded in a 10-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), two equivalent Ge(1), and four equivalent Ge(2) atoms. Both Fe(2)-Fe(3) bond lengths are 2.64 Å. Both Fe(2)-Ge(1) bond lengths are 2.42 Å. All Fe(2)-Ge(2) bond lengths are 2.45 Å. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(3), three equivalent Ge(2), and four equivalent Ge(1) atoms. Both Fe(3)-Fe(3) bond lengths are 2.47 Å. There are two shorter (2.52 Å) and one longer (2.75 Å) Fe(3)-Ge(2) bond length. There are a spread of Fe(3)-Ge(1) bond distances ranging from 2.43-2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Fe(1), one Fe(2), four equivalent Fe(3), and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 2.68 Å. In the second Ge site, Ge(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), and three equivalent Fe(3) atoms.

[CIF] data_FeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.966 _cell_length_b 4.895 _cell_length_c 6.152 _cell_angle_alpha 103.363 _cell_angle_beta 108.806 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeGe _chemical_formula_sum 'Fe4 Ge4' _cell_volume 109.642 _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 0.000 0.000 0.000 1.0 Fe Fe1 1 0.000 0.500 0.000 1.0 Fe Fe2 1 0.794 0.636 0.588 1.0 Fe Fe3 1 0.206 0.364 0.412 1.0 Ge Ge4 1 0.188 0.849 0.375 1.0 Ge Ge5 1 0.812 0.151 0.625 1.0 Ge Ge6 1 0.431 0.707 0.863 1.0 Ge Ge7 1 0.569 0.293 0.137 1.0 [/CIF]

CaMnSiO4

Pnma

orthorhombic

CaMnSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, an edgeedge with one Ca(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Mn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Mn(1), and one Si(1) atom.

CaMnSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. The Ca(1)-O(2) bond length is 2.32 Å. The Ca(1)-O(3) bond length is 2.49 Å. There are two shorter (2.35 Å) and two longer (2.45 Å) Ca(1)-O(1) bond lengths. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Both Mn(1)-O(1) bond lengths are 2.24 Å. Both Mn(1)-O(2) bond lengths are 2.20 Å. Both Mn(1)-O(3) bond lengths are 2.29 Å. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, an edgeedge with one Ca(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. The Si(1)-O(2) bond length is 1.68 Å. The Si(1)-O(3) bond length is 1.63 Å. Both Si(1)-O(1) bond lengths are 1.66 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mn(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Mn(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), two equivalent Mn(1), and one Si(1) atom.

[CIF] data_CaMnSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.995 _cell_length_b 6.595 _cell_length_c 11.248 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnSiO4 _chemical_formula_sum 'Ca4 Mn4 Si4 O16' _cell_volume 370.583 _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 0.022 0.750 0.723 1.0 Ca Ca1 1 0.978 0.250 0.277 1.0 Ca Ca2 1 0.522 0.250 0.777 1.0 Ca Ca3 1 0.478 0.750 0.223 1.0 Mn Mn4 1 0.500 0.500 0.500 1.0 Mn Mn5 1 0.000 0.500 0.000 1.0 Mn Mn6 1 0.500 0.000 0.500 1.0 Mn Mn7 1 0.000 0.000 0.000 1.0 Si Si8 1 0.585 0.750 0.915 1.0 Si Si9 1 0.415 0.250 0.085 1.0 Si Si10 1 0.085 0.250 0.585 1.0 Si Si11 1 0.915 0.750 0.415 1.0 O O12 1 0.719 0.550 0.848 1.0 O O13 1 0.281 0.450 0.152 1.0 O O14 1 0.219 0.450 0.652 1.0 O O15 1 0.281 0.050 0.152 1.0 O O16 1 0.781 0.550 0.348 1.0 O O17 1 0.719 0.950 0.848 1.0 O O18 1 0.781 0.950 0.348 1.0 O O19 1 0.219 0.050 0.652 1.0 O O20 1 0.770 0.750 0.550 1.0 O O21 1 0.230 0.250 0.450 1.0 O O22 1 0.270 0.250 0.950 1.0 O O23 1 0.730 0.750 0.050 1.0 O O24 1 0.258 0.750 0.918 1.0 O O25 1 0.742 0.250 0.082 1.0 O O26 1 0.758 0.250 0.582 1.0 O O27 1 0.242 0.750 0.418 1.0 [/CIF]

LiYS2

I4_1/amd

tetragonal

LiYS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six S(1,1) atoms to form LiS6 octahedra that share corners with two equivalent Y(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Y(1) is bonded to six S(1,1,1,1) atoms to form YS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Y(1)S6 octahedra, edges with four equivalent Y(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

LiYS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six S(1,1) atoms to form LiS6 octahedra that share corners with two equivalent Y(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four shorter (2.72 Å) and two longer (2.83 Å) Li(1)-S(1,1) bond lengths. Y(1) is bonded to six S(1,1,1,1) atoms to form YS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Y(1)S6 octahedra, edges with four equivalent Y(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Y(1)-S(1,1,1,1) bond lengths are 2.72 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two shorter (2.72 Å) and one longer (2.83 Å) S(1)-Li(1) bond length. In the third S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two shorter (2.72 Å) and one longer (2.83 Å) S(1)-Li(1) bond length. In the fourth S site, S(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.

[CIF] data_LiYS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.751 _cell_length_b 6.751 _cell_length_c 6.751 _cell_angle_alpha 132.571 _cell_angle_beta 132.571 _cell_angle_gamma 69.329 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYS2 _chemical_formula_sum 'Li2 Y2 S4' _cell_volume 163.766 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.500 0.000 1.0 Li Li1 1 0.250 0.750 0.500 1.0 Y Y2 1 0.000 0.000 0.000 1.0 Y Y3 1 0.750 0.250 0.500 1.0 S S4 1 0.755 0.755 0.000 1.0 S S5 1 0.505 0.005 0.500 1.0 S S6 1 0.245 0.245 0.000 1.0 S S7 1 0.995 0.495 0.500 1.0 [/CIF]

LiErO3

Pm-3m

cubic

LiErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Er(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Er(1) is bonded to twelve equivalent O(1) atoms to form ErO12 cuboctahedra that share corners with twelve equivalent Er(1)O12 cuboctahedra, faces with six equivalent Er(1)O12 cuboctahedra, and faces with eight equivalent Li(1)O6 octahedra. O(1) is bonded in a distorted linear geometry to two equivalent Li(1) and four equivalent Er(1) atoms.

LiErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Er(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-O(1) bond lengths are 1.83 Å. Er(1) is bonded to twelve equivalent O(1) atoms to form ErO12 cuboctahedra that share corners with twelve equivalent Er(1)O12 cuboctahedra, faces with six equivalent Er(1)O12 cuboctahedra, and faces with eight equivalent Li(1)O6 octahedra. All Er(1)-O(1) bond lengths are 2.58 Å. O(1) is bonded in a distorted linear geometry to two equivalent Li(1) and four equivalent Er(1) atoms.

[CIF] data_LiErO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.655 _cell_length_b 3.655 _cell_length_c 3.655 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiErO3 _chemical_formula_sum 'Li1 Er1 O3' _cell_volume 48.845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Er Er1 1 0.500 0.500 0.500 1.0 O O2 1 0.000 0.000 0.500 1.0 O O3 1 0.000 0.500 0.000 1.0 O O4 1 0.500 0.000 0.000 1.0 [/CIF]

Mn2O3F

C2/m

monoclinic

Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share a cornercorner with one Mn(4)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(3)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(5)O5F octahedra, corners with six equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), two equivalent O(1), and one F(2) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(5)O5F octahedra, an edgeedge with one Mn(2)O4F2 octahedra, and an edgeedge with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with six equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the fifth Mn site, Mn(5) is bonded to one O(4), two equivalent O(1), two equivalent O(5), and one F(2) atom to form MnO5F octahedra that share a cornercorner with one Mn(2)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(3)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(5) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom.

Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share a cornercorner with one Mn(4)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(3)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. The Mn(1)-O(2) bond length is 1.96 Å. The Mn(1)-O(3) bond length is 1.90 Å. Both Mn(1)-O(1) bond lengths are 1.89 Å. Both Mn(1)-F(1) bond lengths are 2.05 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(5)O5F octahedra, corners with six equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-55°. Both Mn(2)-O(3) bond lengths are 1.96 Å. Both Mn(2)-O(4) bond lengths are 1.94 Å. Both Mn(2)-F(1) bond lengths are 2.09 Å. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), two equivalent O(1), and one F(2) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(5)O5F octahedra, an edgeedge with one Mn(2)O4F2 octahedra, and an edgeedge with one Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. The Mn(3)-O(2) bond length is 1.92 Å. The Mn(3)-O(3) bond length is 1.96 Å. The Mn(3)-O(4) bond length is 1.94 Å. Both Mn(3)-O(1) bond lengths are 2.03 Å. The Mn(3)-F(2) bond length is 2.06 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with six equivalent Mn(5)O5F octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Both Mn(4)-O(2) bond lengths are 1.95 Å. Both Mn(4)-O(5) bond lengths are 2.01 Å. Both Mn(4)-F(2) bond lengths are 2.09 Å. In the fifth Mn site, Mn(5) is bonded to one O(4), two equivalent O(1), two equivalent O(5), and one F(2) atom to form MnO5F octahedra that share a cornercorner with one Mn(2)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(3)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 44-52°. The Mn(5)-O(4) bond length is 1.87 Å. Both Mn(5)-O(1) bond lengths are 1.95 Å. Both Mn(5)-O(5) bond lengths are 1.92 Å. The Mn(5)-F(2) bond length is 2.02 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(5) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom.

[CIF] data_Mn2O3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.483 _cell_length_b 5.483 _cell_length_c 8.826 _cell_angle_alpha 87.403 _cell_angle_beta 87.403 _cell_angle_gamma 73.041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2O3F _chemical_formula_sum 'Mn8 O12 F4' _cell_volume 253.398 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.862 0.862 0.639 1.0 Mn Mn1 1 0.138 0.138 0.361 1.0 Mn Mn2 1 0.500 0.500 0.500 1.0 Mn Mn3 1 0.756 0.756 0.260 1.0 Mn Mn4 1 0.000 0.000 0.000 1.0 Mn Mn5 1 0.393 0.393 0.132 1.0 Mn Mn6 1 0.607 0.607 0.868 1.0 Mn Mn7 1 0.244 0.244 0.740 1.0 O O8 1 0.068 0.447 0.244 1.0 O O9 1 0.973 0.973 0.220 1.0 O O10 1 0.722 0.722 0.482 1.0 O O11 1 0.464 0.464 0.719 1.0 O O12 1 0.278 0.278 0.518 1.0 O O13 1 0.536 0.536 0.281 1.0 O O14 1 0.027 0.027 0.780 1.0 O O15 1 0.932 0.553 0.756 1.0 O O16 1 0.447 0.068 0.244 1.0 O O17 1 0.693 0.307 0.000 1.0 O O18 1 0.553 0.932 0.756 1.0 O O19 1 0.307 0.693 0.000 1.0 F F20 1 0.180 0.820 0.500 1.0 F F21 1 0.820 0.180 0.500 1.0 F F22 1 0.237 0.237 0.973 1.0 F F23 1 0.763 0.763 0.027 1.0 [/CIF]

ScRu3

I4/mmm

tetragonal

ScRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Ru(2) and eight equivalent Ru(1) atoms to form ScRu12 cuboctahedra that share corners with four equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with sixteen equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with eight equivalent Ru(1)Sc4Ru8 cuboctahedra. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Sc(1), four equivalent Ru(1), and four equivalent Ru(2) atoms to form distorted RuSc4Ru8 cuboctahedra that share corners with twelve equivalent Ru(1)Sc4Ru8 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with ten equivalent Ru(1)Sc4Ru8 cuboctahedra. In the second Ru site, Ru(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Ru(1) atoms.

ScRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Ru(2) and eight equivalent Ru(1) atoms to form ScRu12 cuboctahedra that share corners with four equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with sixteen equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with eight equivalent Ru(1)Sc4Ru8 cuboctahedra. All Sc(1)-Ru(2) bond lengths are 2.76 Å. All Sc(1)-Ru(1) bond lengths are 2.80 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Sc(1), four equivalent Ru(1), and four equivalent Ru(2) atoms to form distorted RuSc4Ru8 cuboctahedra that share corners with twelve equivalent Ru(1)Sc4Ru8 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with ten equivalent Ru(1)Sc4Ru8 cuboctahedra. All Ru(1)-Ru(1) bond lengths are 2.76 Å. All Ru(1)-Ru(2) bond lengths are 2.80 Å. In the second Ru site, Ru(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Ru(1) atoms.

[CIF] data_ScRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.876 _cell_length_b 4.876 _cell_length_c 4.876 _cell_angle_alpha 132.876 _cell_angle_beta 132.876 _cell_angle_gamma 68.849 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu3 _chemical_formula_sum 'Sc1 Ru3' _cell_volume 61.133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.000 0.000 1.0 Ru Ru1 1 0.750 0.250 0.500 1.0 Ru Ru2 1 0.250 0.750 0.500 1.0 Ru Ru3 1 0.500 0.500 0.000 1.0 [/CIF]

K4Mo4CoO15

P-3

trigonal

K4Mo4CoO15 crystallizes in the trigonal P-3 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), and three equivalent O(4) atoms. In the second K site, K(2) is bonded to six equivalent O(5) atoms to form KO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent K(3)O12 cuboctahedra. In the third K site, K(3) is bonded to six equivalent O(2) and six equivalent O(5) atoms to form distorted KO12 cuboctahedra that share edges with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent K(2)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form MoO4 tetrahedra that share a cornercorner with one K(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and an edgeedge with one K(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-49°. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. Co(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Mo(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Co(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one K(3), and one Mo(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mo(1), and one Co(1) atom. In the fifth O site, O(4) is bonded to three equivalent K(1) and one Mo(2) atom to form a mixture of distorted corner and edge-sharing OK3Mo tetrahedra.

K4Mo4CoO15 crystallizes in the trigonal P-3 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), and three equivalent O(4) atoms. The K(1)-O(2) bond length is 2.77 Å. There is one shorter (2.86 Å) and one longer (2.98 Å) K(1)-O(3) bond length. There is one shorter (2.88 Å) and one longer (3.33 Å) K(1)-O(5) bond length. There are a spread of K(1)-O(4) bond distances ranging from 2.68-2.90 Å. In the second K site, K(2) is bonded to six equivalent O(5) atoms to form KO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent K(3)O12 cuboctahedra. All K(2)-O(5) bond lengths are 2.88 Å. In the third K site, K(3) is bonded to six equivalent O(2) and six equivalent O(5) atoms to form distorted KO12 cuboctahedra that share edges with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent K(2)O6 octahedra. All K(3)-O(2) bond lengths are 2.83 Å. All K(3)-O(5) bond lengths are 3.32 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form MoO4 tetrahedra that share a cornercorner with one K(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and an edgeedge with one K(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-49°. The Mo(1)-O(1) bond length is 1.86 Å. The Mo(1)-O(2) bond length is 1.76 Å. The Mo(1)-O(3) bond length is 1.82 Å. The Mo(1)-O(5) bond length is 1.78 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. All Mo(2)-O(1) bond lengths are 2.25 Å. All Mo(2)-O(4) bond lengths are 1.78 Å. Co(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra. All Co(1)-O(1) bond lengths are 2.14 Å. All Co(1)-O(3) bond lengths are 2.08 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Mo(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Co(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one K(3), and one Mo(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mo(1), and one Co(1) atom. In the fifth O site, O(4) is bonded to three equivalent K(1) and one Mo(2) atom to form a mixture of distorted corner and edge-sharing OK3Mo tetrahedra.

[CIF] data_K4CoMo4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.480 _cell_length_b 10.480 _cell_length_c 8.310 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4CoMo4O15 _chemical_formula_sum 'K8 Co2 Mo8 O30' _cell_volume 790.390 _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 0.092 0.695 0.140 1.0 K K1 1 0.603 0.908 0.140 1.0 K K2 1 0.397 0.092 0.860 1.0 K K3 1 0.000 0.000 0.000 1.0 K K4 1 0.908 0.305 0.860 1.0 K K5 1 0.695 0.603 0.860 1.0 K K6 1 0.305 0.397 0.140 1.0 K K7 1 0.000 0.000 0.500 1.0 Co Co8 1 0.333 0.667 0.474 1.0 Co Co9 1 0.667 0.333 0.526 1.0 Mo Mo10 1 0.987 0.329 0.365 1.0 Mo Mo11 1 0.013 0.671 0.635 1.0 Mo Mo12 1 0.342 0.013 0.365 1.0 Mo Mo13 1 0.667 0.333 0.149 1.0 Mo Mo14 1 0.658 0.987 0.635 1.0 Mo Mo15 1 0.333 0.667 0.851 1.0 Mo Mo16 1 0.671 0.658 0.365 1.0 Mo Mo17 1 0.329 0.342 0.635 1.0 O O18 1 0.477 0.815 0.654 1.0 O O19 1 0.662 0.477 0.346 1.0 O O20 1 0.730 0.990 0.442 1.0 O O21 1 0.489 0.639 0.346 1.0 O O22 1 0.176 0.519 0.945 1.0 O O23 1 0.150 0.511 0.346 1.0 O O24 1 0.270 0.010 0.558 1.0 O O25 1 0.361 0.850 0.346 1.0 O O26 1 0.519 0.343 0.055 1.0 O O27 1 0.850 0.489 0.654 1.0 O O28 1 0.338 0.523 0.654 1.0 O O29 1 0.815 0.338 0.346 1.0 O O30 1 0.990 0.261 0.558 1.0 O O31 1 0.739 0.730 0.558 1.0 O O32 1 0.343 0.824 0.945 1.0 O O33 1 0.824 0.481 0.055 1.0 O O34 1 0.220 0.004 0.210 1.0 O O35 1 0.010 0.739 0.442 1.0 O O36 1 0.657 0.176 0.055 1.0 O O37 1 0.780 0.996 0.790 1.0 O O38 1 0.996 0.216 0.210 1.0 O O39 1 0.523 0.185 0.346 1.0 O O40 1 0.511 0.361 0.654 1.0 O O41 1 0.185 0.662 0.654 1.0 O O42 1 0.261 0.270 0.442 1.0 O O43 1 0.639 0.150 0.654 1.0 O O44 1 0.784 0.780 0.210 1.0 O O45 1 0.004 0.784 0.790 1.0 O O46 1 0.481 0.657 0.945 1.0 O O47 1 0.216 0.220 0.790 1.0 [/CIF]

Rb3SiF7

P4/mbm

tetragonal

Rb3SiF7 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 10-coordinate geometry to two equivalent F(2), two equivalent F(3), and six equivalent F(1) atoms. In the second Rb site, Rb(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form RbF6 octahedra that share corners with four equivalent Si(1)F6 octahedra and corners with six equivalent Rb(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. Si(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form SiF6 octahedra that share corners with four equivalent Rb(2)F6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one Si(1) atom. In the second F site, F(2) is bonded to two equivalent Rb(2) and four equivalent Rb(1) atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Rb(1), two equivalent Rb(2), and one Si(1) atom.

Rb3SiF7 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 10-coordinate geometry to two equivalent F(2), two equivalent F(3), and six equivalent F(1) atoms. Both Rb(1)-F(2) bond lengths are 2.86 Å. Both Rb(1)-F(3) bond lengths are 2.93 Å. There are two shorter (2.79 Å) and four longer (2.99 Å) Rb(1)-F(1) bond lengths. In the second Rb site, Rb(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form RbF6 octahedra that share corners with four equivalent Si(1)F6 octahedra and corners with six equivalent Rb(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. Both Rb(2)-F(2) bond lengths are 2.89 Å. All Rb(2)-F(3) bond lengths are 3.00 Å. Si(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form SiF6 octahedra that share corners with four equivalent Rb(2)F6 octahedra. The corner-sharing octahedral tilt angles are 69°. Both Si(1)-F(3) bond lengths are 1.70 Å. All Si(1)-F(1) bond lengths are 1.70 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one Si(1) atom. In the second F site, F(2) is bonded to two equivalent Rb(2) and four equivalent Rb(1) atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the third F site, F(3) is bonded in a single-bond geometry to two equivalent Rb(1), two equivalent Rb(2), and one Si(1) atom.

[CIF] data_Rb3SiF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.893 _cell_length_b 7.893 _cell_length_c 5.789 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3SiF7 _chemical_formula_sum 'Rb6 Si2 F14' _cell_volume 360.677 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.193 0.693 0.500 1.0 Rb Rb1 1 0.693 0.807 0.500 1.0 Rb Rb2 1 0.307 0.193 0.500 1.0 Rb Rb3 1 0.807 0.307 0.500 1.0 Rb Rb4 1 0.500 0.500 0.000 1.0 Rb Rb5 1 0.000 0.000 0.000 1.0 Si Si6 1 0.000 0.500 0.000 1.0 Si Si7 1 0.500 0.000 0.000 1.0 F F8 1 0.393 0.893 0.791 1.0 F F9 1 0.607 0.107 0.791 1.0 F F10 1 0.107 0.393 0.791 1.0 F F11 1 0.893 0.607 0.791 1.0 F F12 1 0.393 0.893 0.209 1.0 F F13 1 0.893 0.607 0.209 1.0 F F14 1 0.107 0.393 0.209 1.0 F F15 1 0.607 0.107 0.209 1.0 F F16 1 0.000 0.000 0.500 1.0 F F17 1 0.500 0.500 0.500 1.0 F F18 1 0.848 0.348 0.000 1.0 F F19 1 0.348 0.152 0.000 1.0 F F20 1 0.652 0.848 0.000 1.0 F F21 1 0.152 0.652 0.000 1.0 [/CIF]

MgFeSiO4

Pnma

orthorhombic

MgFeSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. 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 four equivalent Fe(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-64°. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Fe(1), and one Si(1) atom.

MgFeSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. 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 four equivalent Fe(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. Both Mg(1)-O(1) bond lengths are 2.12 Å. Both Mg(1)-O(2) bond lengths are 2.09 Å. Both Mg(1)-O(3) bond lengths are 2.19 Å. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-64°. The Fe(1)-O(1) bond length is 2.28 Å. The Fe(1)-O(2) bond length is 2.15 Å. There are two shorter (2.11 Å) and two longer (2.29 Å) Fe(1)-O(3) bond lengths. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Si(1)-O(1) bond length is 1.63 Å. The Si(1)-O(2) bond length is 1.67 Å. Both Si(1)-O(3) bond lengths are 1.66 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Fe(1), and one Si(1) atom.

[CIF] data_MgFeSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.818 _cell_length_b 6.145 _cell_length_c 10.516 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeSiO4 _chemical_formula_sum 'Mg4 Fe4 Si4 O16' _cell_volume 311.380 _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 0.500 1.000 0.500 1.0 Mg Mg1 1 1.000 0.500 1.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 1.000 1.000 1.000 1.0 Fe Fe4 1 0.512 0.250 0.778 1.0 Fe Fe5 1 0.988 0.250 0.278 1.0 Fe Fe6 1 0.488 0.750 0.222 1.0 Fe Fe7 1 0.012 0.750 0.722 1.0 Si Si8 1 0.927 0.750 0.407 1.0 Si Si9 1 0.573 0.750 0.907 1.0 Si Si10 1 0.073 0.250 0.593 1.0 Si Si11 1 0.427 0.250 0.093 1.0 O O12 1 0.265 0.750 0.413 1.0 O O13 1 0.235 0.750 0.913 1.0 O O14 1 0.735 0.250 0.587 1.0 O O15 1 0.765 0.250 0.087 1.0 O O16 1 0.728 0.750 0.049 1.0 O O17 1 0.772 0.750 0.549 1.0 O O18 1 0.272 0.250 0.951 1.0 O O19 1 0.228 0.250 0.451 1.0 O O20 1 0.783 0.965 0.338 1.0 O O21 1 0.717 0.535 0.838 1.0 O O22 1 0.217 0.465 0.662 1.0 O O23 1 0.283 0.035 0.162 1.0 O O24 1 0.217 0.035 0.662 1.0 O O25 1 0.283 0.465 0.162 1.0 O O26 1 0.783 0.535 0.338 1.0 O O27 1 0.717 0.965 0.838 1.0 [/CIF]

CaCu2Sn2

P-1

triclinic

CaCu2Sn2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 14-coordinate geometry to six equivalent Cu(1) and eight equivalent Sn(1) atoms. Cu(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), two equivalent Cu(1), and four equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Cu(1), and one Sn(1) atom.

CaCu2Sn2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 14-coordinate geometry to six equivalent Cu(1) and eight equivalent Sn(1) atoms. There are a spread of Ca(1)-Cu(1) bond distances ranging from 3.12-3.30 Å. There are a spread of Ca(1)-Sn(1) bond distances ranging from 3.44-3.62 Å. Cu(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), two equivalent Cu(1), and four equivalent Sn(1) atoms. There is one shorter (2.51 Å) and one longer (2.53 Å) Cu(1)-Cu(1) bond length. There are a spread of Cu(1)-Sn(1) bond distances ranging from 2.60-2.65 Å. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Cu(1), and one Sn(1) atom. The Sn(1)-Sn(1) bond length is 3.00 Å.

[CIF] data_Ca(CuSn)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.210 _cell_length_b 4.790 _cell_length_c 5.872 _cell_angle_alpha 106.046 _cell_angle_beta 110.643 _cell_angle_gamma 90.184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(CuSn)2 _chemical_formula_sum 'Ca1 Cu2 Sn2' _cell_volume 105.814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.741 0.136 0.479 1.0 Cu Cu2 1 0.259 0.864 0.521 1.0 Sn Sn3 1 0.358 0.429 0.715 1.0 Sn Sn4 1 0.642 0.571 0.285 1.0 [/CIF]

Mg6CdSn

Amm2

orthorhombic

Mg6CdSn 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 Cd(1), and two equivalent Sn(1) atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent Cd(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10Cd2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Cd(1)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Cd2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sn(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(4), four equivalent Mg(1), and two equivalent Sn(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Cd2 cuboctahedra, edges with four equivalent Cd(1)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Cd2 cuboctahedra. Cd(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form CdMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Cd2 cuboctahedra, corners with six equivalent Cd(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Cd2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form SnMg10Cd2 cuboctahedra that share corners with four equivalent Cd(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10Cd2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Cd(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Cd2 cuboctahedra.

Mg6CdSn 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 Cd(1), and two equivalent Sn(1) atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent Cd(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10Cd2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Cd(1)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Cd2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.30 Å. Both Mg(1)-Mg(2) bond lengths are 3.12 Å. Both Mg(1)-Mg(3) bond lengths are 3.15 Å. Both Mg(1)-Mg(4) bond lengths are 3.16 Å. There is one shorter (3.18 Å) and one longer (3.19 Å) Mg(1)-Cd(1) bond length. There is one shorter (3.18 Å) and one longer (3.19 Å) Mg(1)-Sn(1) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), two equivalent Cd(1), and two equivalent Sn(1) atoms. There is one shorter (3.17 Å) and one longer (3.19 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Cd(1) bond lengths are 3.15 Å. Both Mg(2)-Sn(1) bond lengths are 3.18 Å. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(4), four equivalent Mg(1), and two equivalent Sn(1) atoms. Both Mg(3)-Mg(4) bond lengths are 3.30 Å. Both Mg(3)-Sn(1) bond lengths are 3.14 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Cd2 cuboctahedra, edges with four equivalent Cd(1)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Cd2 cuboctahedra. Both Mg(4)-Cd(1) bond lengths are 3.12 Å. Cd(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form CdMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Cd2 cuboctahedra, corners with six equivalent Cd(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cd2 cuboctahedra, edges with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cd2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Cd2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra. Both Cd(1)-Sn(1) bond lengths are 3.30 Å. Sn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cd(1) atoms to form SnMg10Cd2 cuboctahedra that share corners with four equivalent Cd(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10Cd2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, edges with two equivalent Cd(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, faces with two equivalent Cd(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Cd2 cuboctahedra, faces with four equivalent Mg(1)Mg8Cd2Sn2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Cd2 cuboctahedra.

[CIF] data_Mg6CdSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.079 _cell_length_b 6.368 _cell_length_c 6.368 _cell_angle_alpha 117.589 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CdSn _chemical_formula_sum 'Mg6 Cd1 Sn1' _cell_volume 182.542 _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 0.667 0.333 1.0 Mg Mg1 1 0.500 0.666 0.834 1.0 Mg Mg2 1 0.500 0.166 0.334 1.0 Mg Mg3 1 0.000 0.828 0.663 1.0 Mg Mg4 1 1.000 0.337 0.172 1.0 Mg Mg5 1 0.000 0.336 0.664 1.0 Mg Mg6 1 0.000 0.833 0.167 1.0 Sn Sn7 1 0.500 0.167 0.833 1.0 [/CIF]

TlIn3S5

C2/m

monoclinic

TlIn3S5 crystallizes in the monoclinic C2/m space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(3) and two equivalent S(4) atoms. There are four inequivalent In sites. In the first In site, In(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second In site, In(2) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(5) atoms. In the third In site, In(3) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the fourth In site, In(4) is bonded to two equivalent S(5) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five inequivalent S sites. In the first S site, S(1) is bonded to one In(1), one In(2), and two equivalent In(4) atoms to form a mixture of corner and edge-sharing SIn4 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one In(3), two equivalent In(1), and two equivalent In(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Tl(1) and three equivalent In(1) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl(1), one In(2), and two equivalent In(3) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(4) and two equivalent In(2) atoms.

TlIn3S5 crystallizes in the monoclinic C2/m space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(3) and two equivalent S(4) atoms. Both Tl(1)-S(3) bond lengths are 3.15 Å. Both Tl(1)-S(4) bond lengths are 3.28 Å. There are four inequivalent In sites. In the first In site, In(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The In(1)-S(1) bond length is 2.73 Å. Both In(1)-S(2) bond lengths are 2.62 Å. There is one shorter (2.56 Å) and two longer (2.65 Å) In(1)-S(3) bond lengths. In the second In site, In(2) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(5) atoms. The In(2)-S(1) bond length is 2.57 Å. The In(2)-S(4) bond length is 2.48 Å. Both In(2)-S(2) bond lengths are 3.10 Å. Both In(2)-S(5) bond lengths are 2.53 Å. In the third In site, In(3) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. Both In(3)-S(2) bond lengths are 2.55 Å. All In(3)-S(4) bond lengths are 2.69 Å. In the fourth In site, In(4) is bonded to two equivalent S(5) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both In(4)-S(5) bond lengths are 2.73 Å. All In(4)-S(1) bond lengths are 2.60 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded to one In(1), one In(2), and two equivalent In(4) atoms to form a mixture of corner and edge-sharing SIn4 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one In(3), two equivalent In(1), and two equivalent In(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Tl(1) and three equivalent In(1) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl(1), one In(2), and two equivalent In(3) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(4) and two equivalent In(2) atoms.

[CIF] data_TlIn3S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.448 _cell_length_b 10.448 _cell_length_c 12.922 _cell_angle_alpha 59.175 _cell_angle_beta 59.175 _cell_angle_gamma 21.297 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlIn3S5 _chemical_formula_sum 'Tl2 In6 S10' _cell_volume 437.159 _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 Tl Tl0 1 0.238 0.238 0.199 1.0 Tl Tl1 1 0.762 0.762 0.801 1.0 In In2 1 0.337 0.337 0.402 1.0 In In3 1 0.547 0.547 0.195 1.0 In In4 1 0.453 0.453 0.805 1.0 In In5 1 0.663 0.663 0.598 1.0 In In6 1 0.000 0.000 0.500 1.0 In In7 1 0.000 0.000 0.000 1.0 S S8 1 0.564 0.564 0.844 1.0 S S9 1 0.072 0.072 0.611 1.0 S S10 1 0.761 0.761 0.371 1.0 S S11 1 0.588 0.588 0.345 1.0 S S12 1 0.239 0.239 0.629 1.0 S S13 1 0.412 0.412 0.655 1.0 S S14 1 0.928 0.928 0.389 1.0 S S15 1 0.886 0.886 0.950 1.0 S S16 1 0.436 0.436 0.156 1.0 S S17 1 0.114 0.114 0.050 1.0 [/CIF]

Ca2Pt2In

C2/c

monoclinic

Ca2Pt2In crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 10-coordinate geometry to six equivalent Pt(1) and four equivalent In(1) atoms. Pt(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1), one Pt(1), and two equivalent In(1) atoms. In(1) is bonded in a 12-coordinate geometry to eight equivalent Ca(1) and four equivalent Pt(1) atoms.

Ca2Pt2In crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 10-coordinate geometry to six equivalent Pt(1) and four equivalent In(1) atoms. There are a spread of Ca(1)-Pt(1) bond distances ranging from 3.03-3.21 Å. There are a spread of Ca(1)-In(1) bond distances ranging from 3.40-3.44 Å. Pt(1) is bonded in a 9-coordinate geometry to six equivalent Ca(1), one Pt(1), and two equivalent In(1) atoms. The Pt(1)-Pt(1) bond length is 2.63 Å. There is one shorter (2.71 Å) and one longer (2.73 Å) Pt(1)-In(1) bond length. In(1) is bonded in a 12-coordinate geometry to eight equivalent Ca(1) and four equivalent Pt(1) atoms.

[CIF] data_Ca2InPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.704 _cell_length_b 5.803 _cell_length_c 8.147 _cell_angle_alpha 102.720 _cell_angle_beta 90.000 _cell_angle_gamma 119.437 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2InPt2 _chemical_formula_sum 'Ca4 In2 Pt4' _cell_volume 227.223 _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 0.203 0.703 0.351 1.0 Ca Ca1 1 0.501 0.297 0.149 1.0 Ca Ca2 1 0.797 0.297 0.649 1.0 Ca Ca3 1 0.499 0.703 0.851 1.0 In In4 1 0.848 0.000 0.250 1.0 In In5 1 0.152 0.000 0.750 1.0 Pt Pt6 1 0.003 0.727 0.997 1.0 Pt Pt7 1 0.276 0.273 0.503 1.0 Pt Pt8 1 0.997 0.273 0.003 1.0 Pt Pt9 1 0.724 0.727 0.497 1.0 [/CIF]

Eu2PdH4

Pnma

orthorhombic

Eu2PdH4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 7-coordinate geometry to one H(2), two equivalent H(3), and four equivalent H(1) atoms. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to two equivalent H(3), three equivalent H(2), and four equivalent H(1) atoms. Pd(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), and one Pd(1) atom. In the second H site, H(2) is bonded to one Eu(1), three equivalent Eu(2), and one Pd(1) atom to form a mixture of edge and corner-sharing HEu4Pd trigonal bipyramids. In the third H site, H(3) is bonded to two equivalent Eu(1), two equivalent Eu(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HEu4Pd square pyramids.

Eu2PdH4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 7-coordinate geometry to one H(2), two equivalent H(3), and four equivalent H(1) atoms. The Eu(1)-H(2) bond length is 2.62 Å. Both Eu(1)-H(3) bond lengths are 2.71 Å. There are two shorter (2.71 Å) and two longer (2.90 Å) Eu(1)-H(1) bond lengths. In the second Eu site, Eu(2) is bonded in a 9-coordinate geometry to two equivalent H(3), three equivalent H(2), and four equivalent H(1) atoms. There is one shorter (2.56 Å) and one longer (2.59 Å) Eu(2)-H(3) bond length. There is one shorter (2.59 Å) and two longer (2.78 Å) Eu(2)-H(2) bond lengths. There are two shorter (2.46 Å) and two longer (2.67 Å) Eu(2)-H(1) bond lengths. Pd(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. The Pd(1)-H(2) bond length is 1.79 Å. The Pd(1)-H(3) bond length is 1.82 Å. Both Pd(1)-H(1) bond lengths are 1.76 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to two equivalent Eu(1), two equivalent Eu(2), and one Pd(1) atom. In the second H site, H(2) is bonded to one Eu(1), three equivalent Eu(2), and one Pd(1) atom to form a mixture of edge and corner-sharing HEu4Pd trigonal bipyramids. In the third H site, H(3) is bonded to two equivalent Eu(1), two equivalent Eu(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HEu4Pd square pyramids.

[CIF] data_Eu2H4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.402 _cell_length_b 7.476 _cell_length_c 9.526 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2H4Pd _chemical_formula_sum 'Eu8 H16 Pd4' _cell_volume 384.713 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.250 0.151 0.592 1.0 Eu Eu1 1 0.250 0.651 0.908 1.0 Eu Eu2 1 0.750 0.849 0.408 1.0 Eu Eu3 1 0.750 0.349 0.092 1.0 Eu Eu4 1 0.250 0.489 0.331 1.0 Eu Eu5 1 0.250 0.989 0.169 1.0 Eu Eu6 1 0.750 0.511 0.669 1.0 Eu Eu7 1 0.750 0.011 0.831 1.0 H H8 1 0.522 0.327 0.839 1.0 H H9 1 0.978 0.827 0.661 1.0 H H10 1 0.022 0.673 0.161 1.0 H H11 1 0.478 0.173 0.339 1.0 H H12 1 0.478 0.673 0.161 1.0 H H13 1 0.022 0.173 0.339 1.0 H H14 1 0.978 0.327 0.839 1.0 H H15 1 0.522 0.827 0.661 1.0 H H16 1 0.250 0.002 0.898 1.0 H H17 1 0.250 0.502 0.602 1.0 H H18 1 0.750 0.998 0.102 1.0 H H19 1 0.750 0.498 0.398 1.0 H H20 1 0.250 0.323 0.095 1.0 H H21 1 0.250 0.823 0.405 1.0 H H22 1 0.750 0.677 0.905 1.0 H H23 1 0.750 0.177 0.595 1.0 Pd Pd24 1 0.250 0.240 0.916 1.0 Pd Pd25 1 0.250 0.740 0.584 1.0 Pd Pd26 1 0.750 0.760 0.084 1.0 Pd Pd27 1 0.750 0.260 0.416 1.0 [/CIF]

MgZr4(CuS4)2

F-43m

cubic

MgZr4(CuS4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. Zr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Zr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Cu(2) atom.

MgZr4(CuS4)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. All Mg(1)-S(1) bond lengths are 2.30 Å. Zr(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. All Zr(1)-S(1) bond lengths are 2.93 Å. All Zr(1)-S(2) bond lengths are 2.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.40 Å. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. All Cu(2)-S(2) bond lengths are 2.31 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Zr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Cu(2) atom.

[CIF] data_MgZr4(CuS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.679 _cell_length_b 7.679 _cell_length_c 7.679 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr4(CuS4)2 _chemical_formula_sum 'Mg1 Zr4 Cu2 S8' _cell_volume 320.198 _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 0.625 0.625 0.625 1.0 Zr Zr1 1 0.480 0.480 0.061 1.0 Zr Zr2 1 0.480 0.480 0.480 1.0 Zr Zr3 1 0.061 0.480 0.480 1.0 Zr Zr4 1 0.480 0.061 0.480 1.0 Cu Cu5 1 0.875 0.875 0.875 1.0 Cu Cu6 1 0.125 0.125 0.125 1.0 S S7 1 0.747 0.747 0.747 1.0 S S8 1 0.248 0.248 0.756 1.0 S S9 1 0.248 0.756 0.248 1.0 S S10 1 0.756 0.248 0.248 1.0 S S11 1 0.747 0.258 0.747 1.0 S S12 1 0.258 0.747 0.747 1.0 S S13 1 0.248 0.248 0.248 1.0 S S14 1 0.747 0.747 0.258 1.0 [/CIF]

KC(NO2)2

C2/c

monoclinic

KC(NO2)2 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. C(1) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one O(1), and one O(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(1) and one N(1) atom.

KC(NO2)2 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There is one shorter (2.81 Å) and one longer (2.94 Å) K(1)-O(1) bond length. There is one shorter (2.89 Å) and one longer (2.91 Å) K(1)-O(2) bond length. There is one shorter (2.82 Å) and one longer (3.15 Å) K(1)-O(3) bond length. There is one shorter (2.75 Å) and one longer (2.90 Å) K(1)-O(4) bond length. C(1) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one N(2) atom. The C(1)-C(1) bond length is 1.45 Å. The C(1)-N(1) bond length is 1.39 Å. The C(1)-N(2) bond length is 1.41 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one O(1), and one O(4) atom. The N(1)-O(1) bond length is 1.26 Å. The N(1)-O(4) bond length is 1.28 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one O(2), and one O(3) atom. The N(2)-O(2) bond length is 1.27 Å. The N(2)-O(3) bond length is 1.25 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one N(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(1) and one N(1) atom.

[CIF] data_KC(NO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.673 _cell_length_b 7.673 _cell_length_c 9.150 _cell_angle_alpha 75.975 _cell_angle_beta 75.975 _cell_angle_gamma 61.056 _symmetry_Int_Tables_number 1 _chemical_formula_structural KC(NO2)2 _chemical_formula_sum 'K4 C4 N8 O16' _cell_volume 452.447 _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 0.976 0.667 0.295 1.0 K K1 1 0.333 0.024 0.205 1.0 K K2 1 0.024 0.333 0.705 1.0 K K3 1 0.667 0.976 0.795 1.0 C C4 1 0.318 0.724 0.668 1.0 C C5 1 0.276 0.682 0.832 1.0 C C6 1 0.682 0.276 0.332 1.0 C C7 1 0.724 0.318 0.168 1.0 N N8 1 0.259 0.815 0.921 1.0 N N9 1 0.501 0.268 0.401 1.0 N N10 1 0.185 0.741 0.579 1.0 N N11 1 0.741 0.185 0.079 1.0 N N12 1 0.815 0.259 0.421 1.0 N N13 1 0.732 0.499 0.099 1.0 N N14 1 0.499 0.732 0.599 1.0 N N15 1 0.268 0.501 0.901 1.0 O O16 1 0.785 0.232 0.565 1.0 O O17 1 0.629 0.671 0.686 1.0 O O18 1 0.531 0.800 0.461 1.0 O O19 1 0.469 0.200 0.539 1.0 O O20 1 0.671 0.629 0.186 1.0 O O21 1 0.030 0.719 0.651 1.0 O O22 1 0.970 0.281 0.349 1.0 O O23 1 0.719 0.030 0.151 1.0 O O24 1 0.232 0.785 0.065 1.0 O O25 1 0.800 0.531 0.961 1.0 O O26 1 0.768 0.215 0.935 1.0 O O27 1 0.329 0.371 0.814 1.0 O O28 1 0.371 0.329 0.314 1.0 O O29 1 0.215 0.768 0.435 1.0 O O30 1 0.281 0.970 0.849 1.0 O O31 1 0.200 0.469 0.039 1.0 [/CIF]

MoBr4N2

I4/mmm

tetragonal

MoBr4N2 is Indium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of eight ammonia atoms and two MoBr4 clusters. In each MoBr4 cluster, Mo(1) is bonded in a 5-coordinate geometry to one Mo(1) and four equivalent Br(1) atoms. Br(1) is bonded in a single-bond geometry to one Mo(1) atom.

MoBr4N2 is Indium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of eight ammonia atoms and two MoBr4 clusters. In each MoBr4 cluster, Mo(1) is bonded in a 5-coordinate geometry to one Mo(1) and four equivalent Br(1) atoms. The Mo(1)-Mo(1) bond length is 2.58 Å. All Mo(1)-Br(1) bond lengths are 2.46 Å. Br(1) is bonded in a single-bond geometry to one Mo(1) atom.

[CIF] data_Mo(Br2N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.694 _cell_length_b 8.694 _cell_length_c 8.694 _cell_angle_alpha 104.275 _cell_angle_beta 104.275 _cell_angle_gamma 120.453 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo(Br2N)2 _chemical_formula_sum 'Mo2 Br8 N4' _cell_volume 491.747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.851 0.851 0.000 1.0 Mo Mo1 1 0.149 0.149 0.000 1.0 Br Br2 1 0.788 0.012 0.225 1.0 Br Br3 1 0.788 0.563 0.775 1.0 Br Br4 1 0.563 0.788 0.775 1.0 Br Br5 1 0.012 0.788 0.225 1.0 Br Br6 1 0.212 0.988 0.775 1.0 Br Br7 1 0.212 0.437 0.225 1.0 Br Br8 1 0.437 0.212 0.225 1.0 Br Br9 1 0.988 0.212 0.775 1.0 N N10 1 0.271 0.271 0.541 1.0 N N11 1 0.729 0.729 0.459 1.0 N N12 1 0.729 0.271 0.000 1.0 N N13 1 0.271 0.729 0.000 1.0 [/CIF]

Dy3Os4Ge13

Pm-3n

cubic

Dy3Os4Ge13 crystallizes in the cubic Pm-3n space group. Dy(1) is bonded in a 16-coordinate geometry to four equivalent Os(1) and twelve equivalent Ge(2) atoms. Os(1) is bonded in a 9-coordinate geometry to three equivalent Dy(1) and six equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 2-coordinate geometry to three equivalent Dy(1), two equivalent Os(1), and one Ge(1) atom. In the second Ge site, Ge(1) is bonded in a cuboctahedral geometry to twelve equivalent Ge(2) atoms.

Dy3Os4Ge13 crystallizes in the cubic Pm-3n space group. Dy(1) is bonded in a 16-coordinate geometry to four equivalent Os(1) and twelve equivalent Ge(2) atoms. All Dy(1)-Os(1) bond lengths are 3.19 Å. There are eight shorter (3.19 Å) and four longer (3.24 Å) Dy(1)-Ge(2) bond lengths. Os(1) is bonded in a 9-coordinate geometry to three equivalent Dy(1) and six equivalent Ge(2) atoms. All Os(1)-Ge(2) bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a 2-coordinate geometry to three equivalent Dy(1), two equivalent Os(1), and one Ge(1) atom. The Ge(2)-Ge(1) bond length is 2.96 Å. In the second Ge site, Ge(1) is bonded in a cuboctahedral geometry to twelve equivalent Ge(2) atoms.

[CIF] data_Dy3Ge13Os4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.017 _cell_length_b 9.017 _cell_length_c 9.017 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3Ge13Os4 _chemical_formula_sum 'Dy6 Ge26 Os8' _cell_volume 733.199 _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 0.000 0.500 0.750 1.0 Dy Dy1 1 0.500 0.250 0.000 1.0 Dy Dy2 1 0.750 0.000 0.500 1.0 Dy Dy3 1 0.000 0.500 0.250 1.0 Dy Dy4 1 0.500 0.750 0.000 1.0 Dy Dy5 1 0.250 0.000 0.500 1.0 Ge Ge6 1 0.500 0.500 0.500 1.0 Ge Ge7 1 0.000 0.000 0.000 1.0 Ge Ge8 1 0.795 0.356 0.500 1.0 Ge Ge9 1 0.644 0.500 0.795 1.0 Ge Ge10 1 0.500 0.205 0.644 1.0 Ge Ge11 1 0.205 0.644 0.500 1.0 Ge Ge12 1 0.356 0.500 0.205 1.0 Ge Ge13 1 0.500 0.795 0.356 1.0 Ge Ge14 1 0.795 0.644 0.500 1.0 Ge Ge15 1 0.644 0.500 0.205 1.0 Ge Ge16 1 0.205 0.356 0.500 1.0 Ge Ge17 1 0.356 0.500 0.795 1.0 Ge Ge18 1 0.500 0.795 0.644 1.0 Ge Ge19 1 0.500 0.205 0.356 1.0 Ge Ge20 1 0.295 0.000 0.856 1.0 Ge Ge21 1 0.144 0.295 0.000 1.0 Ge Ge22 1 0.000 0.144 0.705 1.0 Ge Ge23 1 0.705 0.000 0.144 1.0 Ge Ge24 1 0.856 0.705 0.000 1.0 Ge Ge25 1 0.000 0.856 0.295 1.0 Ge Ge26 1 0.295 0.000 0.144 1.0 Ge Ge27 1 0.144 0.705 0.000 1.0 Ge Ge28 1 0.705 0.000 0.856 1.0 Ge Ge29 1 0.856 0.295 0.000 1.0 Ge Ge30 1 0.000 0.144 0.295 1.0 Ge Ge31 1 0.000 0.856 0.705 1.0 Os Os32 1 0.750 0.250 0.750 1.0 Os Os33 1 0.250 0.750 0.250 1.0 Os Os34 1 0.750 0.750 0.250 1.0 Os Os35 1 0.250 0.250 0.750 1.0 Os Os36 1 0.250 0.750 0.750 1.0 Os Os37 1 0.750 0.250 0.250 1.0 Os Os38 1 0.250 0.250 0.250 1.0 Os Os39 1 0.750 0.750 0.750 1.0 [/CIF]

VCr(P2O7)2

P1

triclinic

VCr(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(2), one O(24), one O(4), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(11), one O(23), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(18), one O(19), one O(22), one O(25), one O(28), and one O(5) atom to form CrO6 octahedra that share a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(17), one O(20), one O(21), one O(26), one O(27), and one O(6) atom to form CrO6 octahedra that share a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(19), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-51°. In the second P site, P(2) is bonded to one O(14), one O(20), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-51°. In the third P site, P(3) is bonded to one O(15), one O(17), one O(27), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-50°. In the fourth P site, P(4) is bonded to one O(16), one O(18), one O(28), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the sixth P site, P(6) is bonded to one O(12), one O(14), one O(2), and one O(26) atom to form PO4 tetrahedra that share a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the seventh P site, P(7) is bonded to one O(15), one O(21), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. In the eighth P site, P(8) is bonded to one O(10), one O(16), one O(22), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(7) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Cr(2) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Cr(2) and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom.

VCr(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(2), one O(24), one O(4), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. The V(1)-O(10) bond length is 1.92 Å. The V(1)-O(12) bond length is 1.91 Å. The V(1)-O(2) bond length is 1.92 Å. The V(1)-O(24) bond length is 1.90 Å. The V(1)-O(4) bond length is 1.86 Å. The V(1)-O(8) bond length is 1.85 Å. In the second V site, V(2) is bonded to one O(1), one O(11), one O(23), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. The V(2)-O(1) bond length is 1.92 Å. The V(2)-O(11) bond length is 1.91 Å. The V(2)-O(23) bond length is 1.90 Å. The V(2)-O(3) bond length is 1.86 Å. The V(2)-O(7) bond length is 1.85 Å. The V(2)-O(9) bond length is 1.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(18), one O(19), one O(22), one O(25), one O(28), and one O(5) atom to form CrO6 octahedra that share a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Cr(1)-O(18) bond length is 2.01 Å. The Cr(1)-O(19) bond length is 2.00 Å. The Cr(1)-O(22) bond length is 2.01 Å. The Cr(1)-O(25) bond length is 2.00 Å. The Cr(1)-O(28) bond length is 2.02 Å. The Cr(1)-O(5) bond length is 2.00 Å. In the second Cr site, Cr(2) is bonded to one O(17), one O(20), one O(21), one O(26), one O(27), and one O(6) atom to form CrO6 octahedra that share a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Cr(2)-O(17) bond length is 2.01 Å. The Cr(2)-O(20) bond length is 2.00 Å. The Cr(2)-O(21) bond length is 2.01 Å. The Cr(2)-O(26) bond length is 2.01 Å. The Cr(2)-O(27) bond length is 2.02 Å. The Cr(2)-O(6) bond length is 2.00 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(19), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-51°. The P(1)-O(13) bond length is 1.62 Å. The P(1)-O(19) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.50 Å. The P(1)-O(7) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(14), one O(20), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-51°. The P(2)-O(14) bond length is 1.62 Å. The P(2)-O(20) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(15), one O(17), one O(27), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-50°. The P(3)-O(15) bond length is 1.64 Å. The P(3)-O(17) bond length is 1.51 Å. The P(3)-O(27) bond length is 1.51 Å. The P(3)-O(3) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(16), one O(18), one O(28), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-50°. The P(4)-O(16) bond length is 1.64 Å. The P(4)-O(18) bond length is 1.51 Å. The P(4)-O(28) bond length is 1.51 Å. The P(4)-O(4) bond length is 1.57 Å. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-44°. The P(5)-O(1) bond length is 1.54 Å. The P(5)-O(11) bond length is 1.56 Å. The P(5)-O(13) bond length is 1.60 Å. The P(5)-O(25) bond length is 1.49 Å. In the sixth P site, P(6) is bonded to one O(12), one O(14), one O(2), and one O(26) atom to form PO4 tetrahedra that share a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-44°. The P(6)-O(12) bond length is 1.56 Å. The P(6)-O(14) bond length is 1.60 Å. The P(6)-O(2) bond length is 1.54 Å. The P(6)-O(26) bond length is 1.49 Å. In the seventh P site, P(7) is bonded to one O(15), one O(21), one O(23), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. The P(7)-O(15) bond length is 1.60 Å. The P(7)-O(21) bond length is 1.51 Å. The P(7)-O(23) bond length is 1.54 Å. The P(7)-O(9) bond length is 1.55 Å. In the eighth P site, P(8) is bonded to one O(10), one O(16), one O(22), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. The P(8)-O(10) bond length is 1.55 Å. The P(8)-O(16) bond length is 1.60 Å. The P(8)-O(22) bond length is 1.51 Å. The P(8)-O(24) bond length is 1.54 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(7) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Cr(2) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Cr(1) and one P(1) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Cr(2) and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one P(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom.

[CIF] data_VCr(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.866 _cell_length_b 6.988 _cell_length_c 8.056 _cell_angle_alpha 89.470 _cell_angle_beta 89.255 _cell_angle_gamma 74.114 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCr(P2O7)2 _chemical_formula_sum 'V1 Cr1 P4 O14' _cell_volume 263.435 _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 Cr Cr0 1 0.784 0.730 0.006 1.0 O O1 1 0.018 0.171 0.337 1.0 O O2 1 0.168 0.085 0.660 1.0 O O3 1 0.154 0.529 0.058 1.0 O O4 1 0.272 0.468 0.362 1.0 O O5 1 0.413 0.372 0.674 1.0 O O6 1 0.557 0.099 0.420 1.0 O O7 1 0.590 0.268 0.144 1.0 O O8 1 0.427 0.732 0.642 1.0 O O9 1 0.422 0.917 0.919 1.0 O O10 1 0.576 0.631 0.190 1.0 O O11 1 0.713 0.512 0.867 1.0 O O12 1 0.856 0.456 0.563 1.0 O O13 1 0.865 0.913 0.177 1.0 O O14 1 0.969 0.841 0.816 1.0 P P15 1 0.390 0.491 0.182 1.0 P P16 1 0.240 0.896 0.774 1.0 P P17 1 0.764 0.104 0.271 1.0 P P18 1 0.609 0.511 0.692 1.0 V V19 1 0.212 0.274 0.505 1.0 [/CIF]

(DyP2H5O9)2O2

P1

triclinic

(DyP2H5O9)2O2 crystallizes in the triclinic P1 space group. The structure consists of one hydrogen peroxide molecule inside a DyP2H5O9 framework. In the DyP2H5O9 framework, there are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(17), one O(5), one O(6), one O(7), and one O(9) atom. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(18), one O(5), one O(6), one O(8), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(1), one O(11), one O(15), and one O(3) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(2), and one O(4) atom to form corner-sharing PO4 tetrahedra. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(8) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(16) and one O(3) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(15) and one O(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(3) and one H(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(4) and one H(6) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Dy(1), one H(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Dy(2), one H(2), and one H(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Dy(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Dy(1) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Dy(2) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one H(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one H(5) atom. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Dy(1), one H(7), and one H(9) atom. In the eighteenth O site, O(18) is bonded in a distorted water-like geometry to one Dy(2), one H(10), and one H(8) atom.

(DyP2H5O9)2O2 crystallizes in the triclinic P1 space group. The structure consists of one hydrogen peroxide molecule inside a DyP2H5O9 framework. In the DyP2H5O9 framework, there are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(17), one O(5), one O(6), one O(7), and one O(9) atom. The Dy(1)-O(10) bond length is 2.30 Å. The Dy(1)-O(11) bond length is 2.33 Å. The Dy(1)-O(13) bond length is 2.28 Å. The Dy(1)-O(17) bond length is 2.40 Å. The Dy(1)-O(5) bond length is 2.57 Å. The Dy(1)-O(6) bond length is 2.27 Å. The Dy(1)-O(7) bond length is 2.48 Å. The Dy(1)-O(9) bond length is 2.47 Å. In the second Dy site, Dy(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(18), one O(5), one O(6), one O(8), and one O(9) atom. The Dy(2)-O(10) bond length is 2.46 Å. The Dy(2)-O(12) bond length is 2.33 Å. The Dy(2)-O(14) bond length is 2.28 Å. The Dy(2)-O(18) bond length is 2.38 Å. The Dy(2)-O(5) bond length is 2.26 Å. The Dy(2)-O(6) bond length is 2.57 Å. The Dy(2)-O(8) bond length is 2.49 Å. The Dy(2)-O(9) bond length is 2.31 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.62 Å. The P(1)-O(13) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(14) bond length is 1.51 Å. The P(2)-O(2) bond length is 1.62 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(11), one O(15), and one O(3) atom to form corner-sharing PO4 tetrahedra. The P(3)-O(1) bond length is 1.62 Å. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(15) bond length is 1.53 Å. The P(3)-O(3) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(2), and one O(4) atom to form corner-sharing PO4 tetrahedra. The P(4)-O(12) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.53 Å. The P(4)-O(2) bond length is 1.62 Å. The P(4)-O(4) bond length is 1.57 Å. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. The H(1)-O(7) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. The H(2)-O(8) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. The H(3)-O(7) bond length is 0.99 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(8) atom. The H(4)-O(8) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a linear geometry to one O(16) and one O(3) atom. The H(5)-O(16) bond length is 1.57 Å. The H(5)-O(3) bond length is 1.02 Å. In the sixth H site, H(6) is bonded in a linear geometry to one O(15) and one O(4) atom. The H(6)-O(15) bond length is 1.56 Å. The H(6)-O(4) bond length is 1.02 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(17) atom. The H(7)-O(17) bond length is 0.99 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(18) atom. The H(8)-O(18) bond length is 0.99 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(17) atom. The H(9)-O(17) bond length is 0.97 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(18) atom. The H(10)-O(18) bond length is 0.97 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(3) and one H(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(4) and one H(6) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Dy(1), one H(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Dy(2), one H(2), and one H(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Dy(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Dy(1) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Dy(2) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one H(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one H(5) atom. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one Dy(1), one H(7), and one H(9) atom. In the eighteenth O site, O(18) is bonded in a distorted water-like geometry to one Dy(2), one H(10), and one H(8) atom.

[CIF] data_DyP2(HO2)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.453 _cell_length_b 6.952 _cell_length_c 10.002 _cell_angle_alpha 98.497 _cell_angle_beta 98.659 _cell_angle_gamma 88.803 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyP2(HO2)5 _chemical_formula_sum 'Dy2 P4 H10 O20' _cell_volume 438.679 _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 0.369 0.261 0.541 1.0 Dy Dy1 1 0.630 0.740 0.459 1.0 P P2 1 0.805 0.233 0.435 1.0 P P3 1 0.195 0.768 0.565 1.0 P P4 1 0.057 0.139 0.210 1.0 P P5 1 0.942 0.861 0.790 1.0 H H6 1 0.720 0.485 0.736 1.0 H H7 1 0.275 0.515 0.265 1.0 H H8 1 0.767 0.266 0.764 1.0 H H9 1 0.232 0.734 0.236 1.0 H H10 1 0.976 0.176 0.988 1.0 H H11 1 0.022 0.824 0.012 1.0 H H12 1 0.151 0.204 0.788 1.0 H H13 1 0.849 0.794 0.213 1.0 H H14 1 0.383 0.284 0.843 1.0 H H15 1 0.625 0.694 0.157 1.0 O O16 1 0.844 0.180 0.277 1.0 O O17 1 0.155 0.821 0.723 1.0 O O18 1 0.020 0.251 0.084 1.0 O O19 1 0.981 0.748 0.916 1.0 O O20 1 0.660 0.412 0.441 1.0 O O21 1 0.338 0.589 0.560 1.0 O O22 1 0.657 0.357 0.733 1.0 O O23 1 0.341 0.642 0.268 1.0 O O24 1 0.666 0.070 0.464 1.0 O O25 1 0.334 0.931 0.537 1.0 O O26 1 0.242 0.230 0.309 1.0 O O27 1 0.757 0.768 0.692 1.0 O O28 1 0.013 0.258 0.526 1.0 O O29 1 0.986 0.744 0.474 1.0 O O30 1 0.065 0.919 0.165 1.0 O O31 1 0.932 0.081 0.834 1.0 O O32 1 0.272 0.270 0.765 1.0 O O33 1 0.729 0.727 0.238 1.0 O O34 1 0.503 0.987 0.975 1.0 O O35 1 0.495 0.809 0.970 1.0 [/CIF]

Li7Mn4CoO12

P-1

triclinic

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(4), and three equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the fourth Li site, Li(4) is bonded to one O(5), two equivalent O(1), and three equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Co(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with five equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, and edges with three equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to three equivalent Li(3), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(5)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with five equivalent O(4)Li3Mn2Co octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li5Mn octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with three equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the sixth O site, O(6) is bonded to two equivalent Li(1), three equivalent Li(4), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(6)Li5Mn octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°.

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Both Li(1)-O(1) bond lengths are 2.11 Å. There are two shorter (2.09 Å) and two longer (2.10 Å) Li(1)-O(6) bond lengths. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(4) bond length is 2.36 Å. Both Li(2)-O(2) bond lengths are 2.15 Å. There is one shorter (2.11 Å) and one longer (2.13 Å) Li(2)-O(5) bond length. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(4), and three equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Li(3)-O(2) bond length is 2.43 Å. There is one shorter (2.10 Å) and one longer (2.12 Å) Li(3)-O(4) bond length. There are a spread of Li(3)-O(3) bond distances ranging from 2.14-2.17 Å. In the fourth Li site, Li(4) is bonded to one O(5), two equivalent O(1), and three equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Li(4)-O(5) bond length is 2.20 Å. There is one shorter (2.24 Å) and one longer (2.27 Å) Li(4)-O(1) bond length. There are two shorter (2.01 Å) and one longer (2.11 Å) Li(4)-O(6) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Mn(1)-O(2) bond length is 2.21 Å. The Mn(1)-O(6) bond length is 1.81 Å. Both Mn(1)-O(1) bond lengths are 1.92 Å. Both Mn(1)-O(5) bond lengths are 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Mn(2)-O(3) bond length is 2.29 Å. The Mn(2)-O(5) bond length is 2.21 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn(2)-O(2) bond length. Both Mn(2)-O(4) bond lengths are 1.96 Å. Co(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both Co(1)-O(4) bond lengths are 2.22 Å. There are two shorter (1.91 Å) and two longer (1.96 Å) Co(1)-O(3) bond lengths. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(6)Li5Mn octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with five equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn2Co octahedra, and edges with three equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to three equivalent Li(3), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(5)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra, edges with five equivalent O(4)Li3Mn2Co octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Mn2Co octahedra, a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with five equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(6)Li5Mn octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li5Mn octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with three equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the sixth O site, O(6) is bonded to two equivalent Li(1), three equivalent Li(4), and one Mn(1) atom to form OLi5Mn octahedra that share a cornercorner with one O(2)Li3Mn3 octahedra, a cornercorner with one O(5)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(6)Li5Mn octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(6)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-13°.

[CIF] data_Li7Mn4CoO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.868 _cell_length_b 5.086 _cell_length_c 15.766 _cell_angle_alpha 97.617 _cell_angle_beta 90.240 _cell_angle_gamma 73.390 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn4CoO12 _chemical_formula_sum 'Li7 Mn4 Co1 O12' _cell_volume 218.348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.000 0.833 1.0 Li Li1 1 0.268 0.467 0.071 1.0 Li Li2 1 0.732 0.533 0.595 1.0 Li Li3 1 0.751 0.502 0.252 1.0 Li Li4 1 0.249 0.498 0.414 1.0 Li Li5 1 0.239 0.516 0.761 1.0 Li Li6 1 0.761 0.484 0.906 1.0 Mn Mn7 1 0.020 0.962 0.987 1.0 Mn Mn8 1 0.980 0.039 0.679 1.0 Mn Mn9 1 0.514 0.977 0.162 1.0 Mn Mn10 1 0.487 0.022 0.505 1.0 Co Co11 1 0.000 0.000 0.333 1.0 O O12 1 0.399 0.199 0.961 1.0 O O13 1 0.600 0.801 0.706 1.0 O O14 1 0.906 0.194 0.117 1.0 O O15 1 0.095 0.806 0.549 1.0 O O16 1 0.399 0.223 0.297 1.0 O O17 1 0.601 0.777 0.370 1.0 O O18 1 0.875 0.243 0.463 1.0 O O19 1 0.126 0.757 0.204 1.0 O O20 1 0.369 0.256 0.635 1.0 O O21 1 0.631 0.744 0.031 1.0 O O22 1 0.876 0.246 0.784 1.0 O O23 1 0.124 0.754 0.883 1.0 [/CIF]

Li2Mn3CuO8

R-3m

trigonal

Li2Mn3CuO8 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 Cu(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(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 Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, and edges with three equivalent O(2)LiMn2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Cu trigonal pyramids.

Li2Mn3CuO8 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 Cu(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. The Li(1)-O(1) bond length is 2.10 Å. All Li(1)-O(2) bond lengths are 1.98 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Mn(1)-O(1) bond lengths are 1.98 Å. All Mn(1)-O(2) bond lengths are 1.94 Å. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. All Cu(1)-O(2) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, and edges with three equivalent O(2)LiMn2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Cu trigonal pyramids.

[CIF] data_Li2Mn3CuO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.955 _cell_length_b 5.955 _cell_length_c 5.955 _cell_angle_alpha 59.080 _cell_angle_beta 59.080 _cell_angle_gamma 59.080 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mn3CuO8 _chemical_formula_sum 'Li2 Mn3 Cu1 O8' _cell_volume 146.163 _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 0.120 0.120 0.120 1.0 Li Li1 1 0.880 0.880 0.880 1.0 Mn Mn2 1 0.500 0.000 0.500 1.0 Mn Mn3 1 0.500 0.500 0.000 1.0 Mn Mn4 1 0.000 0.500 0.500 1.0 Cu Cu5 1 0.500 0.500 0.500 1.0 O O6 1 0.263 0.263 0.263 1.0 O O7 1 0.708 0.254 0.254 1.0 O O8 1 0.254 0.254 0.708 1.0 O O9 1 0.254 0.708 0.254 1.0 O O10 1 0.746 0.292 0.746 1.0 O O11 1 0.746 0.746 0.292 1.0 O O12 1 0.292 0.746 0.746 1.0 O O13 1 0.737 0.737 0.737 1.0 [/CIF]

Y3RhSi3

C2/m

monoclinic

Y3RhSi3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to two equivalent Si(1) and five equivalent Si(3) atoms. In the second Y site, Y(2) is bonded in a 10-coordinate geometry to four equivalent Rh(1), two equivalent Si(1), and four equivalent Si(2) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to two equivalent Rh(1), one Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. Rh(1) is bonded in a 10-coordinate geometry to two equivalent Y(3), four equivalent Y(2), one Si(1), and three equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), three equivalent Y(3), one Rh(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Y(3), four equivalent Y(2), three equivalent Rh(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Y(3), five equivalent Y(1), one Si(1), and one Si(3) atom.

Y3RhSi3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to two equivalent Si(1) and five equivalent Si(3) atoms. Both Y(1)-Si(1) bond lengths are 3.02 Å. There are a spread of Y(1)-Si(3) bond distances ranging from 2.95-3.12 Å. In the second Y site, Y(2) is bonded in a 10-coordinate geometry to four equivalent Rh(1), two equivalent Si(1), and four equivalent Si(2) atoms. There are a spread of Y(2)-Rh(1) bond distances ranging from 3.00-3.15 Å. Both Y(2)-Si(1) bond lengths are 2.91 Å. There are two shorter (3.02 Å) and two longer (3.10 Å) Y(2)-Si(2) bond lengths. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to two equivalent Rh(1), one Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. Both Y(3)-Rh(1) bond lengths are 3.30 Å. The Y(3)-Si(2) bond length is 2.91 Å. Both Y(3)-Si(3) bond lengths are 2.93 Å. There are two shorter (2.99 Å) and one longer (3.18 Å) Y(3)-Si(1) bond length. Rh(1) is bonded in a 10-coordinate geometry to two equivalent Y(3), four equivalent Y(2), one Si(1), and three equivalent Si(2) atoms. The Rh(1)-Si(1) bond length is 2.59 Å. There are two shorter (2.43 Å) and one longer (2.45 Å) Rh(1)-Si(2) bond length. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), three equivalent Y(3), one Rh(1), and one Si(3) atom. The Si(1)-Si(3) bond length is 2.52 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Y(3), four equivalent Y(2), three equivalent Rh(1), and one Si(2) atom. The Si(2)-Si(2) bond length is 2.61 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Y(3), five equivalent Y(1), one Si(1), and one Si(3) atom. The Si(3)-Si(3) bond length is 2.54 Å.

[CIF] data_Y3Si3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.698 _cell_length_b 5.698 _cell_length_c 13.565 _cell_angle_alpha 70.663 _cell_angle_beta 70.663 _cell_angle_gamma 43.525 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Si3Rh _chemical_formula_sum 'Y6 Si6 Rh2' _cell_volume 283.368 _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 0.602 0.602 0.079 1.0 Y Y1 1 0.398 0.398 0.921 1.0 Y Y2 1 0.522 0.522 0.624 1.0 Y Y3 1 0.478 0.478 0.376 1.0 Y Y4 1 0.257 0.257 0.228 1.0 Y Y5 1 0.743 0.743 0.772 1.0 Si Si6 1 0.952 0.952 0.237 1.0 Si Si7 1 0.048 0.048 0.763 1.0 Si Si8 1 0.868 0.868 0.544 1.0 Si Si9 1 0.132 0.132 0.456 1.0 Si Si10 1 0.113 0.113 0.924 1.0 Si Si11 1 0.887 0.887 0.076 1.0 Rh Rh12 1 0.753 0.753 0.416 1.0 Rh Rh13 1 0.247 0.247 0.584 1.0 [/CIF]

NbCr4Si

P-3m1

trigonal

NbCr4Si crystallizes in the trigonal P-3m1 space group. Nb(1) is bonded in a 16-coordinate geometry to three equivalent Nb(1), three equivalent Cr(1), nine equivalent Cr(3), and one Si(1) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Nb(1) and six equivalent Cr(3) atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, edges with six equivalent Cr(1)Nb6Cr6 cuboctahedra, faces with two equivalent Cr(2)Cr6Si6 cuboctahedra, and faces with eighteen equivalent Cr(3)Nb3Cr6Si3 cuboctahedra. In the second Cr site, Cr(2) is bonded to six equivalent Cr(3) and six equivalent Si(1) atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, edges with six equivalent Cr(2)Cr6Si6 cuboctahedra, faces with two equivalent Cr(1)Nb6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Nb3Cr6Si3 cuboctahedra. In the third Cr site, Cr(3) is bonded to three equivalent Nb(1), one Cr(1), one Cr(2), four equivalent Cr(3), and three equivalent Si(1) atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with two equivalent Cr(2)Cr6Si6 cuboctahedra, corners with two equivalent Cr(1)Nb6Cr6 cuboctahedra, corners with fourteen equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, edges with six equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, faces with three equivalent Cr(2)Cr6Si6 cuboctahedra, faces with three equivalent Cr(1)Nb6Cr6 cuboctahedra, and faces with twelve equivalent Cr(3)Nb3Cr6Si3 cuboctahedra. Si(1) is bonded in a 13-coordinate geometry to one Nb(1), three equivalent Cr(2), and nine equivalent Cr(3) atoms.

NbCr4Si crystallizes in the trigonal P-3m1 space group. Nb(1) is bonded in a 16-coordinate geometry to three equivalent Nb(1), three equivalent Cr(1), nine equivalent Cr(3), and one Si(1) atom. All Nb(1)-Nb(1) bond lengths are 3.00 Å. All Nb(1)-Cr(1) bond lengths are 2.86 Å. There are six shorter (2.85 Å) and three longer (2.86 Å) Nb(1)-Cr(3) bond lengths. The Nb(1)-Si(1) bond length is 2.79 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Nb(1) and six equivalent Cr(3) atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, edges with six equivalent Cr(1)Nb6Cr6 cuboctahedra, faces with two equivalent Cr(2)Cr6Si6 cuboctahedra, and faces with eighteen equivalent Cr(3)Nb3Cr6Si3 cuboctahedra. All Cr(1)-Cr(3) bond lengths are 2.47 Å. In the second Cr site, Cr(2) is bonded to six equivalent Cr(3) and six equivalent Si(1) atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, edges with six equivalent Cr(2)Cr6Si6 cuboctahedra, faces with two equivalent Cr(1)Nb6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Nb3Cr6Si3 cuboctahedra. All Cr(2)-Cr(3) bond lengths are 2.33 Å. All Cr(2)-Si(1) bond lengths are 2.86 Å. In the third Cr site, Cr(3) is bonded to three equivalent Nb(1), one Cr(1), one Cr(2), four equivalent Cr(3), and three equivalent Si(1) atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with two equivalent Cr(2)Cr6Si6 cuboctahedra, corners with two equivalent Cr(1)Nb6Cr6 cuboctahedra, corners with fourteen equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, edges with six equivalent Cr(3)Nb3Cr6Si3 cuboctahedra, faces with three equivalent Cr(2)Cr6Si6 cuboctahedra, faces with three equivalent Cr(1)Nb6Cr6 cuboctahedra, and faces with twelve equivalent Cr(3)Nb3Cr6Si3 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.51 Å) Cr(3)-Cr(3) bond lengths. There is one shorter (2.71 Å) and two longer (2.76 Å) Cr(3)-Si(1) bond lengths. Si(1) is bonded in a 13-coordinate geometry to one Nb(1), three equivalent Cr(2), and nine equivalent Cr(3) atoms.

[CIF] data_NbCr4Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.872 _cell_length_b 4.872 _cell_length_c 7.649 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr4Si _chemical_formula_sum 'Nb2 Cr8 Si2' _cell_volume 157.253 _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 Nb Nb0 1 0.333 0.667 0.433 1.0 Nb Nb1 1 0.667 0.333 0.567 1.0 Cr Cr2 1 0.000 0.000 0.500 1.0 Cr Cr3 1 0.000 0.000 0.000 1.0 Cr Cr4 1 0.829 0.171 0.238 1.0 Cr Cr5 1 0.829 0.657 0.238 1.0 Cr Cr6 1 0.343 0.171 0.238 1.0 Cr Cr7 1 0.171 0.829 0.762 1.0 Cr Cr8 1 0.171 0.343 0.762 1.0 Cr Cr9 1 0.657 0.829 0.762 1.0 Si Si10 1 0.667 0.333 0.932 1.0 Si Si11 1 0.333 0.667 0.068 1.0 [/CIF]

Zr3NiSb7

Pnma

orthorhombic

Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Sb(5), two equivalent Sb(4), two equivalent Sb(6), and three equivalent Sb(2) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Sb(6), two equivalent Sb(1), two equivalent Sb(5), and three equivalent Sb(3) atoms. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(5), one Sb(6), two equivalent Sb(3), two equivalent Sb(4), and two equivalent Sb(7) atoms. Ni(1) is bonded in a 6-coordinate geometry to one Sb(4), one Sb(7), two equivalent Sb(1), and two equivalent Sb(2) atoms. There are seven inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. In the third Sb site, Sb(7) is bonded in a 3-coordinate geometry to two equivalent Zr(3) and one Ni(1) atom. In the fourth Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Zr(2), and two equivalent Ni(1) atoms. In the fifth Sb site, Sb(2) is bonded in a 5-coordinate geometry to three equivalent Zr(1) and two equivalent Ni(1) atoms. In the sixth Sb site, Sb(3) is bonded in a 5-coordinate geometry to two equivalent Zr(3) and three equivalent Zr(2) atoms. In the seventh Sb site, Sb(4) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and one Ni(1) atom.

Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Sb(5), two equivalent Sb(4), two equivalent Sb(6), and three equivalent Sb(2) atoms. The Zr(1)-Sb(5) bond length is 3.02 Å. Both Zr(1)-Sb(4) bond lengths are 2.97 Å. Both Zr(1)-Sb(6) bond lengths are 2.96 Å. There are two shorter (2.98 Å) and one longer (3.02 Å) Zr(1)-Sb(2) bond length. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Sb(6), two equivalent Sb(1), two equivalent Sb(5), and three equivalent Sb(3) atoms. The Zr(2)-Sb(6) bond length is 3.03 Å. Both Zr(2)-Sb(1) bond lengths are 2.98 Å. Both Zr(2)-Sb(5) bond lengths are 3.00 Å. There are two shorter (3.01 Å) and one longer (3.17 Å) Zr(2)-Sb(3) bond length. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(5), one Sb(6), two equivalent Sb(3), two equivalent Sb(4), and two equivalent Sb(7) atoms. The Zr(3)-Sb(1) bond length is 3.10 Å. The Zr(3)-Sb(5) bond length is 3.17 Å. The Zr(3)-Sb(6) bond length is 3.01 Å. Both Zr(3)-Sb(3) bond lengths are 3.09 Å. Both Zr(3)-Sb(4) bond lengths are 2.98 Å. Both Zr(3)-Sb(7) bond lengths are 3.14 Å. Ni(1) is bonded in a 6-coordinate geometry to one Sb(4), one Sb(7), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Ni(1)-Sb(4) bond length is 2.69 Å. The Ni(1)-Sb(7) bond length is 2.59 Å. Both Ni(1)-Sb(1) bond lengths are 2.62 Å. Both Ni(1)-Sb(2) bond lengths are 2.59 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. In the third Sb site, Sb(7) is bonded in a 3-coordinate geometry to two equivalent Zr(3) and one Ni(1) atom. In the fourth Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Zr(2), and two equivalent Ni(1) atoms. In the fifth Sb site, Sb(2) is bonded in a 5-coordinate geometry to three equivalent Zr(1) and two equivalent Ni(1) atoms. In the sixth Sb site, Sb(3) is bonded in a 5-coordinate geometry to two equivalent Zr(3) and three equivalent Zr(2) atoms. In the seventh Sb site, Sb(4) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and one Ni(1) atom.

[CIF] data_Zr3NiSb7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.950 _cell_length_b 14.434 _cell_length_c 17.642 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3NiSb7 _chemical_formula_sum 'Zr12 Ni4 Sb28' _cell_volume 1005.699 _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 0.471 0.371 1.0 Zr Zr1 1 0.750 0.529 0.629 1.0 Zr Zr2 1 0.750 0.971 0.129 1.0 Zr Zr3 1 0.250 0.029 0.871 1.0 Zr Zr4 1 0.250 0.910 0.392 1.0 Zr Zr5 1 0.750 0.090 0.608 1.0 Zr Zr6 1 0.750 0.410 0.108 1.0 Zr Zr7 1 0.250 0.590 0.892 1.0 Zr Zr8 1 0.250 0.309 0.847 1.0 Zr Zr9 1 0.750 0.691 0.153 1.0 Zr Zr10 1 0.750 0.809 0.653 1.0 Zr Zr11 1 0.250 0.191 0.347 1.0 Ni Ni12 1 0.250 0.811 0.938 1.0 Ni Ni13 1 0.750 0.189 0.062 1.0 Ni Ni14 1 0.750 0.311 0.562 1.0 Ni Ni15 1 0.250 0.689 0.438 1.0 Sb Sb16 1 0.250 0.297 0.022 1.0 Sb Sb17 1 0.750 0.703 0.978 1.0 Sb Sb18 1 0.750 0.797 0.478 1.0 Sb Sb19 1 0.250 0.203 0.522 1.0 Sb Sb20 1 0.250 0.076 0.037 1.0 Sb Sb21 1 0.750 0.924 0.963 1.0 Sb Sb22 1 0.750 0.576 0.463 1.0 Sb Sb23 1 0.250 0.424 0.537 1.0 Sb Sb24 1 0.250 0.561 0.071 1.0 Sb Sb25 1 0.750 0.439 0.929 1.0 Sb Sb26 1 0.750 0.061 0.429 1.0 Sb Sb27 1 0.250 0.939 0.571 1.0 Sb Sb28 1 0.250 0.824 0.090 1.0 Sb Sb29 1 0.750 0.176 0.910 1.0 Sb Sb30 1 0.750 0.324 0.410 1.0 Sb Sb31 1 0.250 0.676 0.590 1.0 Sb Sb32 1 0.250 0.355 0.228 1.0 Sb Sb33 1 0.750 0.645 0.772 1.0 Sb Sb34 1 0.750 0.855 0.272 1.0 Sb Sb35 1 0.250 0.145 0.728 1.0 Sb Sb36 1 0.250 0.022 0.247 1.0 Sb Sb37 1 0.750 0.978 0.753 1.0 Sb Sb38 1 0.750 0.522 0.253 1.0 Sb Sb39 1 0.250 0.478 0.747 1.0 Sb Sb40 1 0.250 0.686 0.291 1.0 Sb Sb41 1 0.750 0.314 0.709 1.0 Sb Sb42 1 0.750 0.186 0.209 1.0 Sb Sb43 1 0.250 0.814 0.791 1.0 [/CIF]

Zr3PO2

P-3m1

trigonal

Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent P(1) and three equivalent O(1) atoms to form ZrP3O3 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Zr(1)P3O3 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with nine equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Zr site, Zr(2) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)P3O3 octahedra, edges with six equivalent Zr(2)O6 octahedra, and edges with six equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles are 3°. P(1) is bonded to six equivalent Zr(1) atoms to form PZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form OZr6 octahedra that share corners with three equivalent P(1)Zr6 octahedra, corners with three equivalent O(1)Zr6 octahedra, edges with three equivalent P(1)Zr6 octahedra, and edges with nine equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.

Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent P(1) and three equivalent O(1) atoms to form ZrP3O3 octahedra that share corners with three equivalent Zr(2)O6 octahedra, corners with three equivalent Zr(1)P3O3 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with nine equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. All Zr(1)-P(1) bond lengths are 2.60 Å. All Zr(1)-O(1) bond lengths are 2.40 Å. In the second Zr site, Zr(2) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)P3O3 octahedra, edges with six equivalent Zr(2)O6 octahedra, and edges with six equivalent Zr(1)P3O3 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr(2)-O(1) bond lengths are 2.32 Å. P(1) is bonded to six equivalent Zr(1) atoms to form PZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra, edges with six equivalent P(1)Zr6 octahedra, and edges with six equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form OZr6 octahedra that share corners with three equivalent P(1)Zr6 octahedra, corners with three equivalent O(1)Zr6 octahedra, edges with three equivalent P(1)Zr6 octahedra, and edges with nine equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.

[CIF] data_Zr3PO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.432 _cell_length_b 3.432 _cell_length_c 8.480 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3PO2 _chemical_formula_sum 'Zr3 P1 O2' _cell_volume 86.497 _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 0.667 0.333 0.302 1.0 Zr Zr1 1 0.333 0.667 0.698 1.0 Zr Zr2 1 0.000 0.000 0.000 1.0 P P3 1 0.000 0.000 0.500 1.0 O O4 1 0.667 0.333 0.859 1.0 O O5 1 0.333 0.667 0.141 1.0 [/CIF]

CaReBi

F-43m

cubic

CaReBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Re(1) and six equivalent Bi(1) atoms. Re(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Bi(1) atoms. Bi(1) is bonded in a distorted q6 geometry to six equivalent Ca(1) and four equivalent Re(1) atoms.

CaReBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Re(1) and six equivalent Bi(1) atoms. All Ca(1)-Re(1) bond lengths are 2.93 Å. All Ca(1)-Bi(1) bond lengths are 3.38 Å. Re(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Bi(1) atoms. All Re(1)-Bi(1) bond lengths are 2.93 Å. Bi(1) is bonded in a distorted q6 geometry to six equivalent Ca(1) and four equivalent Re(1) atoms.

[CIF] data_CaReBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.778 _cell_length_b 4.778 _cell_length_c 4.778 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaReBi _chemical_formula_sum 'Ca1 Re1 Bi1' _cell_volume 77.115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.500 0.500 1.0 Re Re1 1 0.250 0.250 0.250 1.0 Bi Bi2 1 0.000 0.000 0.000 1.0 [/CIF]

Rb4Mg(WO4)2

Cm

monoclinic

Rb4Mg(WO4)2 crystallizes in the monoclinic Cm space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to one Mg(1), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one Mg(1), one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth Rb site, Rb(4) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. Mg(1) is bonded in an L-shaped geometry to one Rb(2), one Rb(3), one O(4), and one O(5) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the second W site, W(2) is bonded in a tetrahedral geometry to one O(3), one O(6), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), and one W(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Rb(3), two equivalent Rb(2), and one W(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Rb(4), two equivalent Rb(1), one Mg(1), and one W(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Rb(1), two equivalent Rb(4), one Mg(1), and one W(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Rb(2), two equivalent Rb(3), and one W(2) atom.

Rb4Mg(WO4)2 crystallizes in the monoclinic Cm space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Rb(1)-O(5) bond length is 3.06 Å. Both Rb(1)-O(1) bond lengths are 2.93 Å. Both Rb(1)-O(2) bond lengths are 3.16 Å. Both Rb(1)-O(4) bond lengths are 3.46 Å. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to one Mg(1), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Rb(2)-Mg(1) bond length is 3.67 Å. The Rb(2)-O(6) bond length is 2.87 Å. Both Rb(2)-O(1) bond lengths are 3.17 Å. Both Rb(2)-O(2) bond lengths are 2.96 Å. Both Rb(2)-O(3) bond lengths are 3.39 Å. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one Mg(1), one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. The Rb(3)-Mg(1) bond length is 3.73 Å. The Rb(3)-O(3) bond length is 2.96 Å. Both Rb(3)-O(1) bond lengths are 2.82 Å. Both Rb(3)-O(2) bond lengths are 3.09 Å. Both Rb(3)-O(6) bond lengths are 3.43 Å. In the fourth Rb site, Rb(4) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. The Rb(4)-O(4) bond length is 3.12 Å. Both Rb(4)-O(1) bond lengths are 3.08 Å. Both Rb(4)-O(2) bond lengths are 3.02 Å. Both Rb(4)-O(5) bond lengths are 3.49 Å. Mg(1) is bonded in an L-shaped geometry to one Rb(2), one Rb(3), one O(4), and one O(5) atom. The Mg(1)-O(4) bond length is 1.97 Å. The Mg(1)-O(5) bond length is 1.97 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(1) atoms. The W(1)-O(4) bond length is 1.96 Å. The W(1)-O(5) bond length is 1.97 Å. Both W(1)-O(1) bond lengths are 1.83 Å. In the second W site, W(2) is bonded in a tetrahedral geometry to one O(3), one O(6), and two equivalent O(2) atoms. The W(2)-O(3) bond length is 1.82 Å. The W(2)-O(6) bond length is 1.82 Å. Both W(2)-O(2) bond lengths are 1.83 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Rb(3), one Rb(4), and one W(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Rb(3), two equivalent Rb(2), and one W(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Rb(4), two equivalent Rb(1), one Mg(1), and one W(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Rb(1), two equivalent Rb(4), one Mg(1), and one W(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Rb(2), two equivalent Rb(3), and one W(2) atom.

[CIF] data_Rb4Mg(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.396 _cell_length_b 7.210 _cell_length_c 9.783 _cell_angle_alpha 110.194 _cell_angle_beta 90.000 _cell_angle_gamma 116.332 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Mg(WO4)2 _chemical_formula_sum 'Rb4 Mg1 W2 O8' _cell_volume 373.160 _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 0.844 0.688 0.218 1.0 Rb Rb1 1 0.163 0.325 0.802 1.0 Rb Rb2 1 0.511 0.022 0.830 1.0 Rb Rb3 1 0.498 0.997 0.202 1.0 Mg Mg4 1 0.250 0.500 0.487 1.0 W W5 1 0.163 0.326 0.172 1.0 W W6 1 0.833 0.667 0.823 1.0 O O7 1 0.391 0.285 0.072 1.0 O O8 1 0.092 0.723 0.942 1.0 O O9 1 0.631 0.723 0.942 1.0 O O10 1 0.894 0.285 0.072 1.0 O O11 1 0.685 0.370 0.703 1.0 O O12 1 0.313 0.625 0.333 1.0 O O13 1 0.100 0.200 0.326 1.0 O O14 1 0.924 0.848 0.719 1.0 [/CIF]

Co3P

I-4

tetragonal

Co3P crystallizes in the tetragonal I-4 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to three equivalent P(1) atoms. In the second Co site, Co(3) is bonded in a 2-coordinate geometry to two equivalent P(1) atoms. In the third Co site, Co(2) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. P(1) is bonded in a 9-coordinate geometry to two equivalent Co(3), three equivalent Co(1), and four equivalent Co(2) atoms.

Co3P crystallizes in the tetragonal I-4 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to three equivalent P(1) atoms. There are a spread of Co(1)-P(1) bond distances ranging from 2.21-2.34 Å. In the second Co site, Co(3) is bonded in a 2-coordinate geometry to two equivalent P(1) atoms. There is one shorter (2.23 Å) and one longer (2.36 Å) Co(3)-P(1) bond length. In the third Co site, Co(2) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are a spread of Co(2)-P(1) bond distances ranging from 2.24-2.32 Å. P(1) is bonded in a 9-coordinate geometry to two equivalent Co(3), three equivalent Co(1), and four equivalent Co(2) atoms.

[CIF] data_Co3P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.651 _cell_length_b 6.651 _cell_length_c 6.651 _cell_angle_alpha 96.198 _cell_angle_beta 96.198 _cell_angle_gamma 141.634 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3P _chemical_formula_sum 'Co12 P4' _cell_volume 172.461 _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 0.466 0.080 0.050 1.0 Co Co1 1 0.030 0.417 0.950 1.0 Co Co2 1 0.583 0.534 0.613 1.0 Co Co3 1 0.920 0.970 0.387 1.0 Co Co4 1 0.063 0.665 0.670 1.0 Co Co5 1 0.995 0.392 0.330 1.0 Co Co6 1 0.608 0.937 0.603 1.0 Co Co7 1 0.335 0.005 0.397 1.0 Co Co8 1 0.662 0.848 0.975 1.0 Co Co9 1 0.873 0.687 0.025 1.0 Co Co10 1 0.313 0.338 0.186 1.0 Co Co11 1 0.152 0.127 0.814 1.0 P P12 1 0.471 0.809 0.244 1.0 P P13 1 0.565 0.227 0.756 1.0 P P14 1 0.773 0.529 0.338 1.0 P P15 1 0.191 0.435 0.662 1.0 [/CIF]

AgCu4Zr

F-43m

cubic

AgCu4Zr crystallizes in the cubic F-43m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Ag(1) and twelve equivalent Cu(1) atoms. Ag(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1) and twelve equivalent Cu(1) atoms. Cu(1) is bonded to three equivalent Zr(1), three equivalent Ag(1), and six equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing CuZr3Cu6Ag3 cuboctahedra.

AgCu4Zr crystallizes in the cubic F-43m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Ag(1) and twelve equivalent Cu(1) atoms. All Zr(1)-Ag(1) bond lengths are 3.00 Å. All Zr(1)-Cu(1) bond lengths are 2.87 Å. Ag(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1) and twelve equivalent Cu(1) atoms. All Ag(1)-Cu(1) bond lengths are 2.87 Å. Cu(1) is bonded to three equivalent Zr(1), three equivalent Ag(1), and six equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing CuZr3Cu6Ag3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Cu(1)-Cu(1) bond lengths.

[CIF] data_ZrCu4Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.900 _cell_length_b 4.900 _cell_length_c 4.900 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCu4Ag _chemical_formula_sum 'Zr1 Cu4 Ag1' _cell_volume 83.192 _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 0.250 0.250 0.250 1.0 Cu Cu1 1 0.626 0.626 0.123 1.0 Cu Cu2 1 0.626 0.123 0.626 1.0 Cu Cu3 1 0.123 0.626 0.626 1.0 Cu Cu4 1 0.626 0.626 0.626 1.0 Ag Ag5 1 0.000 0.000 0.000 1.0 [/CIF]