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Ag7(SI)2

P1

triclinic

Ag7(SI)2 crystallizes in the triclinic P1 space group. There are seven inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to three equivalent Ag(4), one I(1), and three equivalent I(2) atoms. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to two equivalent S(2) and one I(2) atom. In the third Ag site, Ag(3) is bonded in a 3-coordinate geometry to two equivalent S(1) and one I(1) atom. In the fourth Ag site, Ag(4) is bonded in a 6-coordinate geometry to three equivalent Ag(1), one I(2), and two equivalent I(1) atoms. In the fifth Ag site, Ag(5) is bonded in a distorted bent 120 degrees geometry to two equivalent S(1) atoms. In the sixth Ag site, Ag(6) is bonded in a linear geometry to one S(1) and one S(2) atom. In the seventh Ag site, Ag(7) is bonded in a distorted bent 120 degrees geometry to two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Ag(6), two equivalent Ag(3), and two equivalent Ag(5) atoms. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Ag(6), two equivalent Ag(2), and two equivalent Ag(7) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one Ag(3), and two equivalent Ag(4) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Ag(2), one Ag(4), and three equivalent Ag(1) atoms.

Ag7(SI)2 crystallizes in the triclinic P1 space group. There are seven inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to three equivalent Ag(4), one I(1), and three equivalent I(2) atoms. There are two shorter (2.98 Å) and one longer (3.06 Å) Ag(1)-Ag(4) bond length. The Ag(1)-I(1) bond length is 2.94 Å. There are a spread of Ag(1)-I(2) bond distances ranging from 2.95-3.02 Å. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to two equivalent S(2) and one I(2) atom. There is one shorter (2.47 Å) and one longer (2.60 Å) Ag(2)-S(2) bond length. The Ag(2)-I(2) bond length is 2.91 Å. In the third Ag site, Ag(3) is bonded in a 3-coordinate geometry to two equivalent S(1) and one I(1) atom. There is one shorter (2.46 Å) and one longer (2.54 Å) Ag(3)-S(1) bond length. The Ag(3)-I(1) bond length is 2.90 Å. In the fourth Ag site, Ag(4) is bonded in a 6-coordinate geometry to three equivalent Ag(1), one I(2), and two equivalent I(1) atoms. The Ag(4)-I(2) bond length is 3.32 Å. There is one shorter (2.91 Å) and one longer (3.03 Å) Ag(4)-I(1) bond length. In the fifth Ag site, Ag(5) is bonded in a distorted bent 120 degrees geometry to two equivalent S(1) atoms. There is one shorter (2.55 Å) and one longer (2.60 Å) Ag(5)-S(1) bond length. In the sixth Ag site, Ag(6) is bonded in a linear geometry to one S(1) and one S(2) atom. The Ag(6)-S(1) bond length is 2.48 Å. The Ag(6)-S(2) bond length is 2.47 Å. In the seventh Ag site, Ag(7) is bonded in a distorted bent 120 degrees geometry to two equivalent S(2) atoms. There is one shorter (2.56 Å) and one longer (2.61 Å) Ag(7)-S(2) bond length. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Ag(6), two equivalent Ag(3), and two equivalent Ag(5) atoms. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Ag(6), two equivalent Ag(2), and two equivalent Ag(7) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one Ag(3), and two equivalent Ag(4) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to one Ag(2), one Ag(4), and three equivalent Ag(1) atoms.

[CIF] data_Ag7(SI)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.968 _cell_length_b 4.537 _cell_length_c 18.151 _cell_angle_alpha 99.300 _cell_angle_beta 113.087 _cell_angle_gamma 120.868 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag7(SI)2 _chemical_formula_sum 'Ag7 S2 I2' _cell_volume 286.964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.450 0.160 0.716 1.0 Ag Ag1 1 0.070 0.431 0.952 1.0 Ag Ag2 1 0.087 0.714 0.364 1.0 Ag Ag3 1 0.906 0.299 0.633 1.0 Ag Ag4 1 0.370 0.529 0.230 1.0 Ag Ag5 1 0.578 0.074 0.161 1.0 Ag Ag6 1 0.787 0.624 0.092 1.0 S S7 1 0.050 0.163 0.301 1.0 S S8 1 0.108 0.979 0.020 1.0 I I9 1 0.126 0.998 0.526 1.0 I I10 1 0.999 0.030 0.795 1.0 [/CIF]

Y2SiO5

C2/c

monoclinic

Y2SiO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted YO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with two equivalent Y(2)O6 octahedra. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one Si(1) atom. In the second O site, O(4) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), and one Si(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Si(1) atom. In the fourth O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form edge-sharing OY4 tetrahedra. In the fifth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(2) and one Si(1) atom.

Y2SiO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. The Y(1)-O(3) bond length is 2.32 Å. There is one shorter (2.21 Å) and one longer (2.37 Å) Y(1)-O(1) bond length. There is one shorter (2.38 Å) and one longer (2.62 Å) Y(1)-O(4) bond length. There is one shorter (2.30 Å) and one longer (2.34 Å) Y(1)-O(5) bond length. In the second Y site, Y(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted YO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra and edges with two equivalent Y(2)O6 octahedra. The Y(2)-O(3) bond length is 2.28 Å. The Y(2)-O(4) bond length is 2.28 Å. There is one shorter (2.21 Å) and one longer (2.30 Å) Y(2)-O(1) bond length. Both Y(2)-O(2) bond lengths are 2.28 Å. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. The Si(1)-O(2) bond length is 1.63 Å. The Si(1)-O(3) bond length is 1.62 Å. The Si(1)-O(4) bond length is 1.65 Å. The Si(1)-O(5) bond length is 1.63 Å. There are five inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one Si(1) atom. In the second O site, O(4) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), and one Si(1) atom. In the third O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Si(1) atom. In the fourth O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form edge-sharing OY4 tetrahedra. In the fifth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(2) and one Si(1) atom.

[CIF] data_Y2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.966 _cell_length_b 7.966 _cell_length_c 10.421 _cell_angle_alpha 61.142 _cell_angle_beta 61.142 _cell_angle_gamma 50.075 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2SiO5 _chemical_formula_sum 'Y8 Si4 O20' _cell_volume 429.215 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.781 0.292 0.034 1.0 Y Y1 1 0.708 0.219 0.466 1.0 Y Y2 1 0.219 0.708 0.966 1.0 Y Y3 1 0.292 0.781 0.534 1.0 Y Y4 1 0.236 0.481 0.336 1.0 Y Y5 1 0.519 0.764 0.164 1.0 Y Y6 1 0.764 0.519 0.664 1.0 Y Y7 1 0.481 0.236 0.836 1.0 Si Si8 1 0.728 0.909 0.307 1.0 Si Si9 1 0.091 0.272 0.193 1.0 Si Si10 1 0.272 0.091 0.693 1.0 Si Si11 1 0.909 0.728 0.807 1.0 O O12 1 0.422 0.613 0.103 1.0 O O13 1 0.387 0.578 0.397 1.0 O O14 1 0.578 0.387 0.897 1.0 O O15 1 0.613 0.422 0.603 1.0 O O16 1 0.868 0.730 0.436 1.0 O O17 1 0.270 0.132 0.064 1.0 O O18 1 0.132 0.270 0.564 1.0 O O19 1 0.730 0.868 0.936 1.0 O O20 1 0.556 0.850 0.325 1.0 O O21 1 0.150 0.444 0.175 1.0 O O22 1 0.444 0.150 0.675 1.0 O O23 1 0.850 0.556 0.825 1.0 O O24 1 0.167 0.595 0.821 1.0 O O25 1 0.405 0.833 0.679 1.0 O O26 1 0.833 0.405 0.179 1.0 O O27 1 0.595 0.167 0.321 1.0 O O28 1 0.913 0.907 0.640 1.0 O O29 1 0.093 0.087 0.860 1.0 O O30 1 0.087 0.093 0.360 1.0 O O31 1 0.907 0.913 0.140 1.0 [/CIF]

Na6GaP3

P1

triclinic

Na6GaP3 crystallizes in the triclinic P1 space group. There are twenty-four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one P(3), one P(4), one P(8), and one P(9) atom. In the second Na site, Na(2) is bonded to one Na(6), one P(1), one P(12), one P(2), and one P(7) atom to form distorted NaNaP4 tetrahedra that share a cornercorner with one Na(18)P4 tetrahedra, a cornercorner with one Na(7)P4 tetrahedra, an edgeedge with one Na(23)NaP4 tetrahedra, and an edgeedge with one Na(7)P4 tetrahedra. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one Na(6), one P(2), one P(3), one P(4), and one P(8) atom. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one P(3), one P(5), and one P(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one Ga(1), one Ga(4), one P(11), one P(12), one P(2), and one P(6) atom. In the sixth Na site, Na(6) is bonded in a 10-coordinate geometry to one Na(14), one Na(15), one Na(2), one Na(3), one Na(8), one Ga(4), one P(12), one P(2), one P(3), and one P(7) atom. In the seventh Na site, Na(7) is bonded to one P(12), one P(2), one P(4), and one P(7) atom to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. In the eighth Na site, Na(8) is bonded in a 4-coordinate geometry to one Na(6), one P(12), one P(2), one P(6), and one P(7) atom. In the ninth Na site, Na(9) is bonded in a 3-coordinate geometry to one P(1), one P(11), one P(5), and one P(6) atom. In the tenth Na site, Na(10) is bonded in a 4-coordinate geometry to one Na(19), one P(10), one P(5), one P(6), and one P(9) atom. In the eleventh Na site, Na(11) is bonded in a distorted trigonal planar geometry to one Na(19), one P(1), one P(10), and one P(9) atom. In the twelfth Na site, Na(12) is bonded in a 6-coordinate geometry to one Ga(2), one Ga(3), one P(3), one P(5), one P(8), and one P(9) atom. In the thirteenth Na site, Na(13) is bonded in a 6-coordinate geometry to one Ga(2), one Ga(3), one P(10), one P(4), one P(5), and one P(8) atom. In the fourteenth Na site, Na(14) is bonded in a 3-coordinate geometry to one Na(6), one P(12), one P(3), one P(4), and one P(8) atom. In the fifteenth Na site, Na(15) is bonded in a 4-coordinate geometry to one Na(6), one P(3), one P(4), one P(7), and one P(8) atom. In the sixteenth Na site, Na(16) is bonded in a 4-coordinate geometry to one P(12), one P(2), one P(7), and one P(8) atom. In the seventeenth Na site, Na(17) is bonded in a 4-coordinate geometry to one Na(19), one P(1), one P(11), one P(6), and one P(7) atom. In the eighteenth Na site, Na(18) is bonded to one P(1), one P(11), one P(6), and one P(9) atom to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. In the nineteenth Na site, Na(19) is bonded in a 10-coordinate geometry to one Na(10), one Na(11), one Na(17), one Na(22), one Na(23), one Ga(1), one P(1), one P(10), one P(11), and one P(6) atom. In the twentieth Na site, Na(20) is bonded in a 6-coordinate geometry to one Ga(1), one Ga(4), one P(1), one P(11), one P(2), and one P(7) atom. In the twenty-first Na site, Na(21) is bonded in a 3-coordinate geometry to one P(10), one P(3), one P(4), and one P(8) atom. In the twenty-second Na site, Na(22) is bonded in a 3-coordinate geometry to one Na(19), one P(10), one P(11), and one P(9) atom. In the twenty-third Na site, Na(23) is bonded to one Na(19), one P(1), one P(11), one P(12), and one P(6) atom to form distorted NaNaP4 tetrahedra that share a cornercorner with one Na(18)P4 tetrahedra, a cornercorner with one Na(7)P4 tetrahedra, an edgeedge with one Na(2)NaP4 tetrahedra, and an edgeedge with one Na(18)P4 tetrahedra. In the twenty-fourth Na site, Na(24) is bonded in a 4-coordinate geometry to one P(10), one P(4), one P(5), and one P(9) atom. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 6-coordinate geometry to one Na(19), one Na(20), one Na(5), one P(1), one P(11), and one P(6) atom. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one Na(12), one Na(13), one P(3), one P(4), and one P(8) atom. In the third Ga site, Ga(3) is bonded in a 3-coordinate geometry to one Na(12), one Na(13), one P(10), one P(5), and one P(9) atom. In the fourth Ga site, Ga(4) is bonded in a 3-coordinate geometry to one Na(20), one Na(5), one Na(6), one P(12), one P(2), and one P(7) atom. There are twelve inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Na(11), one Na(17), one Na(18), one Na(19), one Na(2), one Na(20), one Na(23), one Na(9), and one Ga(1) atom. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Na(16), one Na(2), one Na(20), one Na(3), one Na(5), one Na(6), one Na(7), one Na(8), and one Ga(4) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Na(1), one Na(12), one Na(14), one Na(15), one Na(21), one Na(3), one Na(4), one Na(6), and one Ga(2) atom. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Na(1), one Na(13), one Na(14), one Na(15), one Na(21), one Na(24), one Na(3), one Na(7), and one Ga(2) atom. In the fifth P site, P(5) is bonded in a 7-coordinate geometry to one Na(10), one Na(12), one Na(13), one Na(24), one Na(4), one Na(9), and one Ga(3) atom. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Na(10), one Na(17), one Na(18), one Na(19), one Na(23), one Na(5), one Na(8), one Na(9), and one Ga(1) atom. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Na(15), one Na(16), one Na(17), one Na(2), one Na(20), one Na(6), one Na(7), one Na(8), and one Ga(4) atom. In the eighth P site, P(8) is bonded in a 9-coordinate geometry to one Na(1), one Na(12), one Na(13), one Na(14), one Na(15), one Na(16), one Na(21), one Na(3), and one Ga(2) atom. In the ninth P site, P(9) is bonded in a 9-coordinate geometry to one Na(1), one Na(10), one Na(11), one Na(12), one Na(18), one Na(22), one Na(24), one Na(4), and one Ga(3) atom. In the tenth P site, P(10) is bonded in a 8-coordinate geometry to one Na(10), one Na(11), one Na(13), one Na(19), one Na(21), one Na(22), one Na(24), and one Ga(3) atom. In the eleventh P site, P(11) is bonded in a 9-coordinate geometry to one Na(17), one Na(18), one Na(19), one Na(20), one Na(22), one Na(23), one Na(5), one Na(9), and one Ga(1) atom. In the twelfth P site, P(12) is bonded in a 9-coordinate geometry to one Na(14), one Na(16), one Na(2), one Na(23), one Na(5), one Na(6), one Na(7), one Na(8), and one Ga(4) atom.

Na6GaP3 crystallizes in the triclinic P1 space group. There are twenty-four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one P(3), one P(4), one P(8), and one P(9) atom. The Na(1)-P(3) bond length is 2.97 Å. The Na(1)-P(4) bond length is 2.86 Å. The Na(1)-P(8) bond length is 2.85 Å. The Na(1)-P(9) bond length is 3.13 Å. In the second Na site, Na(2) is bonded to one Na(6), one P(1), one P(12), one P(2), and one P(7) atom to form distorted NaNaP4 tetrahedra that share a cornercorner with one Na(18)P4 tetrahedra, a cornercorner with one Na(7)P4 tetrahedra, an edgeedge with one Na(23)NaP4 tetrahedra, and an edgeedge with one Na(7)P4 tetrahedra. The Na(2)-Na(6) bond length is 3.14 Å. The Na(2)-P(1) bond length is 3.07 Å. The Na(2)-P(12) bond length is 2.92 Å. The Na(2)-P(2) bond length is 2.85 Å. The Na(2)-P(7) bond length is 2.96 Å. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one Na(6), one P(2), one P(3), one P(4), and one P(8) atom. The Na(3)-Na(6) bond length is 3.22 Å. The Na(3)-P(2) bond length is 3.04 Å. The Na(3)-P(3) bond length is 2.98 Å. The Na(3)-P(4) bond length is 2.98 Å. The Na(3)-P(8) bond length is 3.20 Å. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one P(3), one P(5), and one P(9) atom. The Na(4)-P(3) bond length is 2.89 Å. The Na(4)-P(5) bond length is 2.81 Å. The Na(4)-P(9) bond length is 2.88 Å. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one Ga(1), one Ga(4), one P(11), one P(12), one P(2), and one P(6) atom. The Na(5)-Ga(1) bond length is 2.93 Å. The Na(5)-Ga(4) bond length is 2.96 Å. The Na(5)-P(11) bond length is 2.92 Å. The Na(5)-P(12) bond length is 3.09 Å. The Na(5)-P(2) bond length is 2.93 Å. The Na(5)-P(6) bond length is 3.07 Å. In the sixth Na site, Na(6) is bonded in a 10-coordinate geometry to one Na(14), one Na(15), one Na(2), one Na(3), one Na(8), one Ga(4), one P(12), one P(2), one P(3), and one P(7) atom. The Na(6)-Na(14) bond length is 3.24 Å. The Na(6)-Na(15) bond length is 3.17 Å. The Na(6)-Na(8) bond length is 3.02 Å. The Na(6)-Ga(4) bond length is 3.17 Å. The Na(6)-P(12) bond length is 2.96 Å. The Na(6)-P(2) bond length is 3.14 Å. The Na(6)-P(3) bond length is 2.93 Å. The Na(6)-P(7) bond length is 2.98 Å. In the seventh Na site, Na(7) is bonded to one P(12), one P(2), one P(4), and one P(7) atom to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. The Na(7)-P(12) bond length is 3.02 Å. The Na(7)-P(2) bond length is 3.01 Å. The Na(7)-P(4) bond length is 2.92 Å. The Na(7)-P(7) bond length is 2.93 Å. In the eighth Na site, Na(8) is bonded in a 4-coordinate geometry to one Na(6), one P(12), one P(2), one P(6), and one P(7) atom. The Na(8)-P(12) bond length is 2.92 Å. The Na(8)-P(2) bond length is 2.88 Å. The Na(8)-P(6) bond length is 2.92 Å. The Na(8)-P(7) bond length is 3.25 Å. In the ninth Na site, Na(9) is bonded in a 3-coordinate geometry to one P(1), one P(11), one P(5), and one P(6) atom. The Na(9)-P(1) bond length is 2.99 Å. The Na(9)-P(11) bond length is 3.34 Å. The Na(9)-P(5) bond length is 3.03 Å. The Na(9)-P(6) bond length is 2.90 Å. In the tenth Na site, Na(10) is bonded in a 4-coordinate geometry to one Na(19), one P(10), one P(5), one P(6), and one P(9) atom. The Na(10)-Na(19) bond length is 3.20 Å. The Na(10)-P(10) bond length is 2.86 Å. The Na(10)-P(5) bond length is 2.93 Å. The Na(10)-P(6) bond length is 3.08 Å. The Na(10)-P(9) bond length is 3.18 Å. In the eleventh Na site, Na(11) is bonded in a distorted trigonal planar geometry to one Na(19), one P(1), one P(10), and one P(9) atom. The Na(11)-Na(19) bond length is 3.24 Å. The Na(11)-P(1) bond length is 2.92 Å. The Na(11)-P(10) bond length is 2.85 Å. The Na(11)-P(9) bond length is 2.90 Å. In the twelfth Na site, Na(12) is bonded in a 6-coordinate geometry to one Ga(2), one Ga(3), one P(3), one P(5), one P(8), and one P(9) atom. The Na(12)-Ga(2) bond length is 2.94 Å. The Na(12)-Ga(3) bond length is 2.96 Å. The Na(12)-P(3) bond length is 3.09 Å. The Na(12)-P(5) bond length is 2.90 Å. The Na(12)-P(8) bond length is 2.95 Å. The Na(12)-P(9) bond length is 3.07 Å. In the thirteenth Na site, Na(13) is bonded in a 6-coordinate geometry to one Ga(2), one Ga(3), one P(10), one P(4), one P(5), and one P(8) atom. The Na(13)-Ga(2) bond length is 3.04 Å. The Na(13)-Ga(3) bond length is 2.99 Å. The Na(13)-P(10) bond length is 3.14 Å. The Na(13)-P(4) bond length is 3.12 Å. The Na(13)-P(5) bond length is 2.90 Å. The Na(13)-P(8) bond length is 3.03 Å. In the fourteenth Na site, Na(14) is bonded in a 3-coordinate geometry to one Na(6), one P(12), one P(3), one P(4), and one P(8) atom. The Na(14)-P(12) bond length is 2.85 Å. The Na(14)-P(3) bond length is 2.84 Å. The Na(14)-P(4) bond length is 2.96 Å. The Na(14)-P(8) bond length is 3.35 Å. In the fifteenth Na site, Na(15) is bonded in a 4-coordinate geometry to one Na(6), one P(3), one P(4), one P(7), and one P(8) atom. The Na(15)-P(3) bond length is 2.91 Å. The Na(15)-P(4) bond length is 3.06 Å. The Na(15)-P(7) bond length is 2.97 Å. The Na(15)-P(8) bond length is 3.00 Å. In the sixteenth Na site, Na(16) is bonded in a 4-coordinate geometry to one P(12), one P(2), one P(7), and one P(8) atom. The Na(16)-P(12) bond length is 3.01 Å. The Na(16)-P(2) bond length is 3.27 Å. The Na(16)-P(7) bond length is 2.89 Å. The Na(16)-P(8) bond length is 3.05 Å. In the seventeenth Na site, Na(17) is bonded in a 4-coordinate geometry to one Na(19), one P(1), one P(11), one P(6), and one P(7) atom. The Na(17)-Na(19) bond length is 3.02 Å. The Na(17)-P(1) bond length is 2.93 Å. The Na(17)-P(11) bond length is 2.88 Å. The Na(17)-P(6) bond length is 3.22 Å. The Na(17)-P(7) bond length is 2.92 Å. In the eighteenth Na site, Na(18) is bonded to one P(1), one P(11), one P(6), and one P(9) atom to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. The Na(18)-P(1) bond length is 3.02 Å. The Na(18)-P(11) bond length is 3.08 Å. The Na(18)-P(6) bond length is 2.91 Å. The Na(18)-P(9) bond length is 2.94 Å. In the nineteenth Na site, Na(19) is bonded in a 10-coordinate geometry to one Na(10), one Na(11), one Na(17), one Na(22), one Na(23), one Ga(1), one P(1), one P(10), one P(11), and one P(6) atom. The Na(19)-Na(22) bond length is 3.21 Å. The Na(19)-Na(23) bond length is 3.12 Å. The Na(19)-Ga(1) bond length is 3.15 Å. The Na(19)-P(1) bond length is 2.94 Å. The Na(19)-P(10) bond length is 2.98 Å. The Na(19)-P(11) bond length is 3.15 Å. The Na(19)-P(6) bond length is 2.95 Å. In the twentieth Na site, Na(20) is bonded in a 6-coordinate geometry to one Ga(1), one Ga(4), one P(1), one P(11), one P(2), and one P(7) atom. The Na(20)-Ga(1) bond length is 2.95 Å. The Na(20)-Ga(4) bond length is 2.94 Å. The Na(20)-P(1) bond length is 3.11 Å. The Na(20)-P(11) bond length is 2.90 Å. The Na(20)-P(2) bond length is 2.95 Å. The Na(20)-P(7) bond length is 3.07 Å. In the twenty-first Na site, Na(21) is bonded in a 3-coordinate geometry to one P(10), one P(3), one P(4), and one P(8) atom. The Na(21)-P(10) bond length is 2.94 Å. The Na(21)-P(3) bond length is 3.29 Å. The Na(21)-P(4) bond length is 2.92 Å. The Na(21)-P(8) bond length is 2.87 Å. In the twenty-second Na site, Na(22) is bonded in a 3-coordinate geometry to one Na(19), one P(10), one P(11), and one P(9) atom. The Na(22)-P(10) bond length is 2.97 Å. The Na(22)-P(11) bond length is 2.95 Å. The Na(22)-P(9) bond length is 3.04 Å. In the twenty-third Na site, Na(23) is bonded to one Na(19), one P(1), one P(11), one P(12), and one P(6) atom to form distorted NaNaP4 tetrahedra that share a cornercorner with one Na(18)P4 tetrahedra, a cornercorner with one Na(7)P4 tetrahedra, an edgeedge with one Na(2)NaP4 tetrahedra, and an edgeedge with one Na(18)P4 tetrahedra. The Na(23)-P(1) bond length is 2.92 Å. The Na(23)-P(11) bond length is 2.85 Å. The Na(23)-P(12) bond length is 3.06 Å. The Na(23)-P(6) bond length is 2.98 Å. In the twenty-fourth Na site, Na(24) is bonded in a 4-coordinate geometry to one P(10), one P(4), one P(5), and one P(9) atom. The Na(24)-P(10) bond length is 2.86 Å. The Na(24)-P(4) bond length is 3.17 Å. The Na(24)-P(5) bond length is 2.84 Å. The Na(24)-P(9) bond length is 2.88 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 6-coordinate geometry to one Na(19), one Na(20), one Na(5), one P(1), one P(11), and one P(6) atom. The Ga(1)-P(1) bond length is 2.40 Å. The Ga(1)-P(11) bond length is 2.49 Å. The Ga(1)-P(6) bond length is 2.42 Å. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to one Na(12), one Na(13), one P(3), one P(4), and one P(8) atom. The Ga(2)-P(3) bond length is 2.44 Å. The Ga(2)-P(4) bond length is 2.40 Å. The Ga(2)-P(8) bond length is 2.44 Å. In the third Ga site, Ga(3) is bonded in a 3-coordinate geometry to one Na(12), one Na(13), one P(10), one P(5), and one P(9) atom. The Ga(3)-P(10) bond length is 2.39 Å. The Ga(3)-P(5) bond length is 2.45 Å. The Ga(3)-P(9) bond length is 2.39 Å. In the fourth Ga site, Ga(4) is bonded in a 3-coordinate geometry to one Na(20), one Na(5), one Na(6), one P(12), one P(2), and one P(7) atom. The Ga(4)-P(12) bond length is 2.41 Å. The Ga(4)-P(2) bond length is 2.49 Å. The Ga(4)-P(7) bond length is 2.42 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Na(11), one Na(17), one Na(18), one Na(19), one Na(2), one Na(20), one Na(23), one Na(9), and one Ga(1) atom. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Na(16), one Na(2), one Na(20), one Na(3), one Na(5), one Na(6), one Na(7), one Na(8), and one Ga(4) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Na(1), one Na(12), one Na(14), one Na(15), one Na(21), one Na(3), one Na(4), one Na(6), and one Ga(2) atom. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to one Na(1), one Na(13), one Na(14), one Na(15), one Na(21), one Na(24), one Na(3), one Na(7), and one Ga(2) atom. In the fifth P site, P(5) is bonded in a 7-coordinate geometry to one Na(10), one Na(12), one Na(13), one Na(24), one Na(4), one Na(9), and one Ga(3) atom. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Na(10), one Na(17), one Na(18), one Na(19), one Na(23), one Na(5), one Na(8), one Na(9), and one Ga(1) atom. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to one Na(15), one Na(16), one Na(17), one Na(2), one Na(20), one Na(6), one Na(7), one Na(8), and one Ga(4) atom. In the eighth P site, P(8) is bonded in a 9-coordinate geometry to one Na(1), one Na(12), one Na(13), one Na(14), one Na(15), one Na(16), one Na(21), one Na(3), and one Ga(2) atom. In the ninth P site, P(9) is bonded in a 9-coordinate geometry to one Na(1), one Na(10), one Na(11), one Na(12), one Na(18), one Na(22), one Na(24), one Na(4), and one Ga(3) atom. In the tenth P site, P(10) is bonded in a 8-coordinate geometry to one Na(10), one Na(11), one Na(13), one Na(19), one Na(21), one Na(22), one Na(24), and one Ga(3) atom. In the eleventh P site, P(11) is bonded in a 9-coordinate geometry to one Na(17), one Na(18), one Na(19), one Na(20), one Na(22), one Na(23), one Na(5), one Na(9), and one Ga(1) atom. In the twelfth P site, P(12) is bonded in a 9-coordinate geometry to one Na(14), one Na(16), one Na(2), one Na(23), one Na(5), one Na(6), one Na(7), one Na(8), and one Ga(4) atom.

[CIF] data_Na6GaP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.052 _cell_length_b 8.118 _cell_length_c 16.042 _cell_angle_alpha 95.826 _cell_angle_beta 94.001 _cell_angle_gamma 119.653 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6GaP3 _chemical_formula_sum 'Na24 Ga4 P12' _cell_volume 897.815 _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 0.030 0.858 0.581 1.0 Na Na1 1 0.158 0.977 0.928 1.0 Na Na2 1 0.046 0.558 0.701 1.0 Na Na3 1 0.130 0.622 0.470 1.0 Na Na4 1 0.161 0.356 0.998 1.0 Na Na5 1 0.427 0.916 0.811 1.0 Na Na6 1 0.157 0.291 0.802 1.0 Na Na7 1 0.490 0.693 0.937 1.0 Na Na8 1 0.263 0.374 0.205 1.0 Na Na9 1 0.551 0.794 0.313 1.0 Na Na10 1 0.241 0.022 0.305 1.0 Na Na11 1 0.644 0.803 0.501 1.0 Na Na12 1 0.344 0.183 0.494 1.0 Na Na13 1 0.766 0.964 0.700 1.0 Na Na14 1 0.428 0.207 0.693 1.0 Na Na15 1 0.740 0.624 0.797 1.0 Na Na16 1 0.509 0.310 0.063 1.0 Na Na17 1 0.841 0.713 0.199 1.0 Na Na18 1 0.572 0.082 0.186 1.0 Na Na19 1 0.838 0.644 0.002 1.0 Na Na20 1 0.724 0.214 0.559 1.0 Na Na21 1 0.953 0.447 0.291 1.0 Na Na22 1 0.843 0.023 0.073 1.0 Na Na23 1 0.970 0.149 0.419 1.0 Ga Ga24 1 0.201 0.706 0.092 1.0 Ga Ga25 1 0.366 0.529 0.598 1.0 Ga Ga26 1 0.646 0.473 0.406 1.0 Ga Ga27 1 0.798 0.294 0.907 1.0 P P28 1 0.181 0.990 0.120 1.0 P P29 1 0.096 0.598 0.892 1.0 P P30 1 0.383 0.838 0.626 1.0 P P31 1 0.087 0.236 0.618 1.0 P P32 1 0.333 0.459 0.396 1.0 P P33 1 0.494 0.694 0.119 1.0 P P34 1 0.504 0.305 0.881 1.0 P P35 1 0.673 0.536 0.604 1.0 P P36 1 0.916 0.770 0.385 1.0 P P37 1 0.633 0.173 0.375 1.0 P P38 1 0.902 0.402 0.104 1.0 P P39 1 0.819 0.009 0.881 1.0 [/CIF]

Li2MoO3

C2/m

monoclinic

Li2MoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.

Li2MoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(1)-O(2) bond lengths are 1.97 Å. There are two shorter (2.11 Å) and two longer (2.24 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Li(2)-O(2) bond lengths are 2.05 Å. All Li(2)-O(1) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Li(3)-O(2) bond lengths are 2.16 Å. All Li(3)-O(1) bond lengths are 2.06 Å. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Mo(1)-O(2) bond lengths are 2.01 Å. There are two shorter (1.99 Å) and two longer (2.14 Å) Mo(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°.

[CIF] data_Li2MoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.931 _cell_length_b 4.931 _cell_length_c 5.224 _cell_angle_alpha 80.574 _cell_angle_beta 80.574 _cell_angle_gamma 116.904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MoO3 _chemical_formula_sum 'Li4 Mo2 O6' _cell_volume 107.566 _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 0.662 0.338 0.500 1.0 Li Li1 1 0.338 0.662 0.500 1.0 Li Li2 1 0.000 0.000 0.500 1.0 Li Li3 1 0.500 0.500 0.000 1.0 Mo Mo4 1 0.142 0.858 0.000 1.0 Mo Mo5 1 0.858 0.142 0.000 1.0 O O6 1 0.583 0.929 0.776 1.0 O O7 1 0.417 0.071 0.224 1.0 O O8 1 0.259 0.259 0.729 1.0 O O9 1 0.071 0.417 0.224 1.0 O O10 1 0.929 0.583 0.776 1.0 O O11 1 0.741 0.741 0.271 1.0 [/CIF]

Fe4CoB2Si

I4/mcm

tetragonal

Fe4CoB2Si crystallizes in the tetragonal I4/mcm space group. Fe(1) is bonded in a 5-coordinate geometry to three equivalent B(1) and two equivalent Si(1) atoms. Co(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) and two equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to six equivalent Fe(1), two equivalent Co(1), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to eight equivalent Fe(1) and two equivalent Co(1) atoms.

Fe4CoB2Si crystallizes in the tetragonal I4/mcm space group. Fe(1) is bonded in a 5-coordinate geometry to three equivalent B(1) and two equivalent Si(1) atoms. There are two shorter (2.12 Å) and one longer (2.17 Å) Fe(1)-B(1) bond length. Both Fe(1)-Si(1) bond lengths are 2.35 Å. Co(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) and two equivalent Si(1) atoms. All Co(1)-B(1) bond lengths are 2.18 Å. Both Co(1)-Si(1) bond lengths are 2.57 Å. B(1) is bonded in a 9-coordinate geometry to six equivalent Fe(1), two equivalent Co(1), and one B(1) atom. The B(1)-B(1) bond length is 1.87 Å. Si(1) is bonded in a 10-coordinate geometry to eight equivalent Fe(1) and two equivalent Co(1) atoms.

[CIF] data_Fe4CoSiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.475 _cell_length_b 5.475 _cell_length_c 6.439 _cell_angle_alpha 115.162 _cell_angle_beta 115.162 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe4CoSiB2 _chemical_formula_sum 'Fe8 Co2 Si2 B4' _cell_volume 154.253 _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 Fe Fe0 1 0.029 0.529 0.726 1.0 Fe Fe1 1 0.697 0.197 0.726 1.0 Fe Fe2 1 0.197 0.029 0.726 1.0 Fe Fe3 1 0.529 0.697 0.726 1.0 Fe Fe4 1 0.971 0.471 0.274 1.0 Fe Fe5 1 0.303 0.803 0.274 1.0 Fe Fe6 1 0.803 0.971 0.274 1.0 Fe Fe7 1 0.471 0.303 0.274 1.0 Co Co8 1 0.500 0.500 0.000 1.0 Co Co9 1 0.000 0.000 0.000 1.0 Si Si10 1 0.250 0.250 0.500 1.0 Si Si11 1 0.750 0.750 0.500 1.0 B B12 1 0.379 0.879 0.000 1.0 B B13 1 0.621 0.121 0.000 1.0 B B14 1 0.121 0.379 0.000 1.0 B B15 1 0.879 0.621 0.000 1.0 [/CIF]

Mg6NiSi

Amm2

orthorhombic

Mg6NiSi 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 Ni(1), and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Si2Ni2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Ni(1), and two equivalent Si(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Si(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms.

Mg6NiSi 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 Ni(1), and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Si2Ni2 cuboctahedra. There is one shorter (3.06 Å) and one longer (3.10 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 2.96 Å. Both Mg(1)-Mg(3) bond lengths are 2.96 Å. Both Mg(1)-Mg(4) bond lengths are 2.95 Å. There is one shorter (2.99 Å) and one longer (3.03 Å) Mg(1)-Ni(1) bond length. There is one shorter (2.98 Å) and one longer (3.03 Å) Mg(1)-Si(1) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Ni(1), and two equivalent Si(1) atoms. Both Mg(2)-Ni(1) bond lengths are 2.90 Å. Both Mg(2)-Si(1) bond lengths are 2.96 Å. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Ni(1) atoms. Both Mg(3)-Ni(1) bond lengths are 2.87 Å. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Si(1) atoms. Both Mg(4)-Si(1) bond lengths are 2.89 Å. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms.

[CIF] data_Mg6SiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.707 _cell_length_b 6.014 _cell_length_c 6.014 _cell_angle_alpha 118.393 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6SiNi _chemical_formula_sum 'Mg6 Si1 Ni1' _cell_volume 149.775 _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 0.664 0.833 1.0 Mg Mg1 1 0.500 0.167 0.336 1.0 Mg Mg2 1 0.000 0.847 0.669 1.0 Mg Mg3 1 1.000 0.331 0.153 1.0 Mg Mg4 1 0.000 0.326 0.674 1.0 Mg Mg5 1 0.000 0.830 0.170 1.0 Ni Ni6 1 0.500 0.167 0.833 1.0 Si Si7 1 0.500 0.668 0.332 1.0 [/CIF]

MgTi2(FeO3)2

Amm2

orthorhombic

MgTi2(FeO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, and edges with three equivalent Fe(2)O6 pentagonal pyramids. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted face-sharing FeO6 pentagonal pyramids. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, edges with three equivalent Mg(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Fe(2) atoms to form distorted OMgTi2Fe2 square pyramids that share corners with two equivalent O(3)MgTi2Fe2 square pyramids, corners with two equivalent O(4)Ti2Fe2 tetrahedra, edges with two equivalent O(3)MgTi2Fe2 square pyramids, and a faceface with one O(3)MgTi2Fe2 square pyramid. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted OTi2Fe2 tetrahedra that share corners with four equivalent O(3)MgTi2Fe2 square pyramids and corners with two equivalent O(4)Ti2Fe2 tetrahedra.

MgTi2(FeO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, and edges with three equivalent Fe(2)O6 pentagonal pyramids. Both Mg(1)-O(2) bond lengths are 1.91 Å. Both Mg(1)-O(3) bond lengths are 2.01 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Ti(1)-O(4) bond length is 1.96 Å. Both Ti(1)-O(1) bond lengths are 1.96 Å. Both Ti(1)-O(3) bond lengths are 2.10 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted face-sharing FeO6 pentagonal pyramids. Both Fe(1)-O(4) bond lengths are 2.21 Å. All Fe(1)-O(1) bond lengths are 2.24 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, edges with three equivalent Mg(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 pentagonal pyramids. Both Fe(2)-O(2) bond lengths are 2.06 Å. All Fe(2)-O(3) bond lengths are 2.31 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Fe(2) atoms to form distorted OMgTi2Fe2 square pyramids that share corners with two equivalent O(3)MgTi2Fe2 square pyramids, corners with two equivalent O(4)Ti2Fe2 tetrahedra, edges with two equivalent O(3)MgTi2Fe2 square pyramids, and a faceface with one O(3)MgTi2Fe2 square pyramid. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted OTi2Fe2 tetrahedra that share corners with four equivalent O(3)MgTi2Fe2 square pyramids and corners with two equivalent O(4)Ti2Fe2 tetrahedra.

[CIF] data_MgTi2(FeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.916 _cell_length_b 5.505 _cell_length_c 8.393 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 105.347 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2(FeO3)2 _chemical_formula_sum 'Mg1 Ti2 Fe2 O6' _cell_volume 129.945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.460 0.919 0.750 1.0 Ti Ti1 1 0.028 0.054 0.071 1.0 Ti Ti2 1 0.028 0.054 0.429 1.0 Fe Fe3 1 0.803 0.604 0.250 1.0 Fe Fe4 1 0.206 0.410 0.750 1.0 O O5 1 0.405 0.810 0.406 1.0 O O6 1 0.405 0.810 0.094 1.0 O O7 1 0.844 0.685 0.750 1.0 O O8 1 0.598 0.194 0.915 1.0 O O9 1 0.598 0.194 0.585 1.0 O O10 1 0.146 0.292 0.250 1.0 [/CIF]

Mg6ZrV

Amm2

orthorhombic

Mg6ZrV 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 Zr(1), and two equivalent V(1) atoms to form distorted MgMg8Zr2V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with four equivalent Zr(1)Mg10V2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Zr(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with four equivalent V(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Zr(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Zr(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent V(1)Mg10Zr2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent V(1) atoms to form distorted MgMg8Zr2V2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra, corners with four equivalent V(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(4)Mg10V2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent V(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with four equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(4)Mg10V2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent V(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent Zr(1)Mg10V2 cuboctahedra. Zr(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted ZrMg10V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with six equivalent Zr(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with four equivalent V(1)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent Mg(4)Mg10V2 cuboctahedra. V(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form VMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra, corners with six equivalent V(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with four equivalent Zr(1)Mg10V2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra.

Mg6ZrV 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 Zr(1), and two equivalent V(1) atoms to form distorted MgMg8Zr2V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with four equivalent Zr(1)Mg10V2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Zr(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with four equivalent V(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra. There is one shorter (3.03 Å) and one longer (3.24 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.09 Å) and one longer (3.26 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.04 Å. Both Mg(1)-Mg(4) bond lengths are 3.12 Å. There is one shorter (3.05 Å) and one longer (3.30 Å) Mg(1)-Zr(1) bond length. Both Mg(1)-V(1) bond lengths are 3.11 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Zr(1)Mg10V2 cuboctahedra, corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Zr(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent V(1)Mg10Zr2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.09 Å. All Mg(2)-Mg(3) bond lengths are 3.09 Å. Both Mg(2)-Zr(1) bond lengths are 3.14 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent V(1) atoms to form distorted MgMg8Zr2V2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra, corners with four equivalent V(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(4)Mg10V2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent V(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with four equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra. There is one shorter (3.09 Å) and one longer (3.19 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.15 Å) and one longer (3.20 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Zr(1) bond lengths are 3.12 Å. There is one shorter (3.05 Å) and one longer (3.30 Å) Mg(3)-V(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(4)Mg10V2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent V(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent Zr(1)Mg10V2 cuboctahedra. Both Mg(4)-V(1) bond lengths are 3.14 Å. Zr(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent V(1) atoms to form distorted ZrMg10V2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with six equivalent Zr(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, edges with four equivalent V(1)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent Mg(4)Mg10V2 cuboctahedra. Both Zr(1)-V(1) bond lengths are 2.90 Å. V(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form VMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10V2 cuboctahedra, corners with six equivalent V(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with two equivalent Mg(4)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, edges with four equivalent Zr(1)Mg10V2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with two equivalent Mg(4)Mg10V2 cuboctahedra, faces with two equivalent Zr(1)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2V2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2V2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra.

[CIF] data_Mg6ZrV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.952 _cell_length_b 6.277 _cell_length_c 6.346 _cell_angle_alpha 119.637 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6ZrV _chemical_formula_sum 'Mg6 Zr1 V1' _cell_volume 171.458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.821 0.159 1.0 Mg Mg1 1 1.000 0.338 0.159 1.0 Mg Mg2 1 0.000 0.335 0.671 1.0 Mg Mg3 1 0.500 0.673 0.838 1.0 Mg Mg4 1 0.500 0.165 0.838 1.0 Mg Mg5 1 0.500 0.168 0.335 1.0 V V6 1 0.500 0.681 0.363 1.0 Zr Zr7 1 0.000 0.819 0.637 1.0 [/CIF]

Li7Si2(NiO4)3

C2/m

monoclinic

Li7Si2(NiO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with six equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Li site, Li(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Si(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Si(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(4)Li4Si2 octahedra, edges with two equivalent O(3)Li4Si2 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(4)Li4Si2 octahedra, edges with two equivalent O(3)Li4Si2 octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with five equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Si(1) atoms to form OLi4Si2 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(4)Li4Si2 octahedra, and edges with five equivalent O(3)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Si(1) atoms to form OLi4Si2 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(4)Li4Si2 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(3)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.

Li7Si2(NiO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.00 Å. Both Li(1)-O(2) bond lengths are 2.13 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with six equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Li(2)-O(4) bond lengths are 2.07 Å. All Li(2)-O(3) bond lengths are 2.08 Å. In the third Li site, Li(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. The Li(3)-O(1) bond length is 2.07 Å. The Li(3)-O(4) bond length is 2.20 Å. There is one shorter (2.07 Å) and one longer (2.19 Å) Li(3)-O(2) bond length. There is one shorter (2.02 Å) and one longer (2.17 Å) Li(3)-O(3) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Ni(1)-O(1) bond lengths are 2.02 Å. All Ni(1)-O(2) bond lengths are 2.03 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both Ni(2)-O(1) bond lengths are 1.97 Å. There are two shorter (1.88 Å) and two longer (1.96 Å) Ni(2)-O(2) bond lengths. Si(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Si(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Both Si(1)-O(4) bond lengths are 1.84 Å. There are two shorter (1.83 Å) and two longer (1.84 Å) Si(1)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(4)Li4Si2 octahedra, edges with two equivalent O(3)Li4Si2 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(4)Li4Si2 octahedra, edges with two equivalent O(3)Li4Si2 octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with five equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Si(1) atoms to form OLi4Si2 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(1)Li3Ni3 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(4)Li4Si2 octahedra, and edges with five equivalent O(3)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Si(1) atoms to form OLi4Si2 octahedra that share a cornercorner with one O(1)Li3Ni3 octahedra, a cornercorner with one O(4)Li4Si2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li4Si2 octahedra, an edgeedge with one O(1)Li3Ni3 octahedra, an edgeedge with one O(4)Li4Si2 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(3)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.

[CIF] data_Li7Si2(NiO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.875 _cell_length_b 4.892 _cell_length_c 9.741 _cell_angle_alpha 94.966 _cell_angle_beta 100.003 _cell_angle_gamma 60.112 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Si2(NiO4)3 _chemical_formula_sum 'Li7 Si2 Ni3 O12' _cell_volume 198.337 _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 0.674 0.667 0.997 1.0 Li Li1 1 0.917 0.667 0.750 1.0 Li Li2 1 0.837 0.341 0.504 1.0 Li Li3 1 0.322 0.341 0.996 1.0 Li Li4 1 0.159 0.667 0.503 1.0 Li Li5 1 0.512 0.992 0.504 1.0 Li Li6 1 0.996 0.992 0.996 1.0 Si Si7 1 0.583 0.333 0.750 1.0 Si Si8 1 0.250 0.000 0.750 1.0 Ni Ni9 1 0.417 0.667 0.250 1.0 Ni Ni10 1 0.750 0.001 0.250 1.0 Ni Ni11 1 0.084 0.333 0.250 1.0 O O12 1 0.800 0.666 0.369 1.0 O O13 1 0.734 0.323 0.136 1.0 O O14 1 0.953 0.294 0.854 1.0 O O15 1 0.509 0.667 0.646 1.0 O O16 1 0.880 0.039 0.646 1.0 O O17 1 0.443 0.323 0.364 1.0 O O18 1 0.325 0.667 0.854 1.0 O O19 1 0.033 0.666 0.131 1.0 O O20 1 0.580 0.039 0.854 1.0 O O21 1 0.390 0.011 0.137 1.0 O O22 1 0.253 0.294 0.646 1.0 O O23 1 0.099 0.011 0.363 1.0 [/CIF]

SrNd7Fe8(AsO)8

I4mm

tetragonal

SrNd7Fe8(AsO)8 crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(2) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to one As(2), one As(4), two equivalent As(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to four equivalent As(1), two equivalent O(1), and two equivalent O(2) atoms. In the third Nd site, Nd(3) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one As(2), one As(3), and two equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to one As(3), one As(4), and two equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Sr(1), one Nd(3), two equivalent Nd(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Fe(1) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Fe(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)SrNd3 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent O(2)SrNd3 tetrahedra. In the second O site, O(2) is bonded to one Sr(1), one Nd(2), and two equivalent Nd(1) atoms to form OSrNd3 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)SrNd3 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent O(2)SrNd3 tetrahedra.

SrNd7Fe8(AsO)8 crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(2) atoms. All Sr(1)-As(1) bond lengths are 3.42 Å. All Sr(1)-O(2) bond lengths are 2.49 Å. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to one As(2), one As(4), two equivalent As(3), two equivalent O(1), and two equivalent O(2) atoms. The Nd(1)-As(2) bond length is 3.44 Å. The Nd(1)-As(4) bond length is 3.47 Å. Both Nd(1)-As(3) bond lengths are 3.47 Å. Both Nd(1)-O(1) bond lengths are 2.36 Å. Both Nd(1)-O(2) bond lengths are 2.31 Å. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to four equivalent As(1), two equivalent O(1), and two equivalent O(2) atoms. All Nd(2)-As(1) bond lengths are 3.47 Å. Both Nd(2)-O(1) bond lengths are 2.35 Å. Both Nd(2)-O(2) bond lengths are 2.31 Å. In the third Nd site, Nd(3) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(1) atoms. All Nd(3)-As(1) bond lengths are 3.45 Å. All Nd(3)-O(1) bond lengths are 2.33 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one As(2), one As(3), and two equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. The Fe(1)-As(2) bond length is 2.63 Å. The Fe(1)-As(3) bond length is 2.62 Å. Both Fe(1)-As(1) bond lengths are 2.62 Å. In the second Fe site, Fe(2) is bonded to one As(3), one As(4), and two equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. The Fe(2)-As(3) bond length is 2.63 Å. The Fe(2)-As(4) bond length is 2.63 Å. Both Fe(2)-As(1) bond lengths are 2.62 Å. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Sr(1), one Nd(3), two equivalent Nd(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Fe(1) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Fe(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)SrNd3 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent O(2)SrNd3 tetrahedra. In the second O site, O(2) is bonded to one Sr(1), one Nd(2), and two equivalent Nd(1) atoms to form OSrNd3 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)SrNd3 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent O(2)SrNd3 tetrahedra.

[CIF] data_SrNd7Fe8(AsO)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.017 _cell_length_b 11.017 _cell_length_c 11.017 _cell_angle_alpha 136.337 _cell_angle_beta 136.337 _cell_angle_gamma 63.459 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNd7Fe8(AsO)8 _chemical_formula_sum 'Sr1 Nd7 Fe8 As8 O8' _cell_volume 629.184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.309 0.309 0.000 1.0 Nd Nd1 1 0.187 0.187 0.502 1.0 Nd Nd2 1 0.685 0.187 0.000 1.0 Nd Nd3 1 0.314 0.814 0.500 1.0 Nd Nd4 1 0.813 0.813 0.000 1.0 Nd Nd5 1 0.187 0.685 0.000 1.0 Nd Nd6 1 0.685 0.685 0.498 1.0 Nd Nd7 1 0.814 0.314 0.500 1.0 Fe Fe8 1 0.624 0.375 0.750 1.0 Fe Fe9 1 0.125 0.375 0.250 1.0 Fe Fe10 1 0.874 0.624 0.250 1.0 Fe Fe11 1 0.375 0.624 0.750 1.0 Fe Fe12 1 0.624 0.874 0.250 1.0 Fe Fe13 1 0.125 0.875 0.750 1.0 Fe Fe14 1 0.875 0.125 0.750 1.0 Fe Fe15 1 0.375 0.125 0.250 1.0 As As16 1 0.962 0.463 0.000 1.0 As As17 1 0.463 0.463 0.501 1.0 As As18 1 0.536 0.536 0.000 1.0 As As19 1 0.038 0.538 0.500 1.0 As As20 1 0.962 0.962 0.499 1.0 As As21 1 0.463 0.962 0.000 1.0 As As22 1 0.538 0.038 0.500 1.0 As As23 1 0.037 0.037 0.000 1.0 O O24 1 0.122 0.874 0.248 1.0 O O25 1 0.627 0.874 0.752 1.0 O O26 1 0.378 0.119 0.741 1.0 O O27 1 0.874 0.122 0.248 1.0 O O28 1 0.119 0.378 0.741 1.0 O O29 1 0.637 0.378 0.259 1.0 O O30 1 0.378 0.637 0.259 1.0 O O31 1 0.874 0.627 0.752 1.0 [/CIF]

Mg6VSb

Amm2

orthorhombic

Mg6VSb 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 V(1), and two equivalent Sb(1) atoms to form distorted MgMg8V2Sb2 cuboctahedra that share corners with four equivalent V(1)Mg10Sb2 cuboctahedra, corners with four equivalent Sb(1)Mg10V2 cuboctahedra, corners with ten equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent V(1)Mg10Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Sb(1) atoms to form distorted MgMg8V2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with four equivalent Mg(3)Mg10V2 cuboctahedra, corners with ten equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10V2 cuboctahedra, edges with two equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with four equivalent V(1)Mg10Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with six equivalent Mg(3)Mg10V2 cuboctahedra, corners with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with four equivalent V(1)Mg10Sb2 cuboctahedra, edges with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent Sb(1)Mg10V2 cuboctahedra. 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 Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10V2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10V2 cuboctahedra, edges with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent V(1)Mg10Sb2 cuboctahedra. V(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form VMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10V2 cuboctahedra, corners with six equivalent V(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent V(1) atoms to form SbMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent V(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent Mg(3)Mg10V2 cuboctahedra.

Mg6VSb 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 V(1), and two equivalent Sb(1) atoms to form distorted MgMg8V2Sb2 cuboctahedra that share corners with four equivalent V(1)Mg10Sb2 cuboctahedra, corners with four equivalent Sb(1)Mg10V2 cuboctahedra, corners with ten equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent V(1)Mg10Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra. There is one shorter (3.03 Å) and one longer (3.06 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.17 Å. Both Mg(1)-Mg(3) bond lengths are 3.15 Å. Both Mg(1)-Mg(4) bond lengths are 3.14 Å. There is one shorter (3.13 Å) and one longer (3.14 Å) Mg(1)-V(1) bond length. There is one shorter (3.13 Å) and one longer (3.15 Å) Mg(1)-Sb(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent V(1), and two equivalent Sb(1) atoms to form distorted MgMg8V2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with four equivalent Mg(3)Mg10V2 cuboctahedra, corners with ten equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10V2 cuboctahedra, edges with two equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with four equivalent V(1)Mg10Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10V2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra. There is one shorter (2.94 Å) and one longer (3.15 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.08 Å) and one longer (3.19 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.08 Å) and one longer (3.19 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-V(1) bond lengths are 3.12 Å. Both Mg(2)-Sb(1) bond lengths are 3.18 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with six equivalent Mg(3)Mg10V2 cuboctahedra, corners with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with four equivalent V(1)Mg10Sb2 cuboctahedra, edges with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent Sb(1)Mg10V2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.04 Å. Both Mg(3)-V(1) bond lengths are 3.15 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 Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10V2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10V2 cuboctahedra, edges with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent V(1)Mg10Sb2 cuboctahedra. Both Mg(4)-Sb(1) bond lengths are 3.18 Å. V(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form VMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10V2 cuboctahedra, corners with six equivalent V(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10V2 cuboctahedra, edges with four equivalent Mg(3)Mg10V2 cuboctahedra, edges with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10V2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Both V(1)-Sb(1) bond lengths are 3.04 Å. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent V(1) atoms to form SbMg10V2 cuboctahedra that share corners with four equivalent V(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with two equivalent V(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8V2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent V(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10V2 cuboctahedra, faces with four equivalent Mg(1)Mg8V2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8V2Sb2 cuboctahedra, and faces with six equivalent Mg(3)Mg10V2 cuboctahedra.

[CIF] data_Mg6VSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.191 _cell_length_b 6.087 _cell_length_c 6.274 _cell_angle_alpha 119.019 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6VSb _chemical_formula_sum 'Mg6 V1 Sb1' _cell_volume 173.370 _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 0.666 0.833 1.0 Mg Mg1 1 0.500 0.168 0.833 1.0 Mg Mg2 1 1.000 0.841 0.166 1.0 Mg Mg3 1 1.000 0.324 0.166 1.0 Mg Mg4 1 0.000 0.330 0.660 1.0 Mg Mg5 1 0.000 0.836 0.672 1.0 Sb Sb6 1 0.500 0.668 0.336 1.0 V V7 1 0.500 0.167 0.334 1.0 [/CIF]

Ba4Ti5PbO15

P4/mmm

tetragonal

Ba4Ti5PbO15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Pb(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Pb(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(3)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form TiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), and four equivalent O(2) atoms to form TiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Pb(1) is bonded to four equivalent O(4) and eight equivalent O(1) atoms to form PbO12 cuboctahedra that share corners with four equivalent Pb(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pb(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ti(1), and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2) and two equivalent Ti(3) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Ti(1) and four equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Ba(2), one Ti(2), and one Ti(3) atom. In the seventh O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ti(2) atom.

Ba4Ti5PbO15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, corners with four equivalent Pb(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, a faceface with one Pb(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.85 Å. All Ba(1)-O(2) bond lengths are 2.85 Å. All Ba(1)-O(5) bond lengths are 2.84 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ba(2)O12 cuboctahedra, a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(3)O6 octahedra. All Ba(2)-O(2) bond lengths are 2.84 Å. All Ba(2)-O(3) bond lengths are 2.84 Å. All Ba(2)-O(6) bond lengths are 2.84 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form TiO6 octahedra that share a cornercorner with one Ti(2)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. The Ti(1)-O(4) bond length is 1.98 Å. The Ti(1)-O(5) bond length is 2.03 Å. All Ti(1)-O(1) bond lengths are 2.01 Å. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), and four equivalent O(2) atoms to form TiO6 octahedra that share a cornercorner with one Ti(1)O6 octahedra, a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. The Ti(2)-O(5) bond length is 2.01 Å. The Ti(2)-O(6) bond length is 2.02 Å. All Ti(2)-O(2) bond lengths are 2.01 Å. In the third Ti site, Ti(3) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and faces with eight equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ti(3)-O(6) bond lengths are 2.01 Å. All Ti(3)-O(3) bond lengths are 2.01 Å. Pb(1) is bonded to four equivalent O(4) and eight equivalent O(1) atoms to form PbO12 cuboctahedra that share corners with four equivalent Pb(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pb(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All Pb(1)-O(4) bond lengths are 2.84 Å. All Pb(1)-O(1) bond lengths are 2.83 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ti(1), and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2) and two equivalent Ti(3) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Ti(1) and four equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Ba(2), one Ti(2), and one Ti(3) atom. In the seventh O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ti(1), and one Ti(2) atom. All O(5)-Ba(1) bond lengths are 2.84 Å. The O(5)-Ti(1) bond length is 2.03 Å. The O(5)-Ti(2) bond length is 2.01 Å.

[CIF] data_Ba4Ti5PbO15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.022 _cell_length_b 4.022 _cell_length_c 20.103 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ti5PbO15 _chemical_formula_sum 'Ba4 Ti5 Pb1 O15' _cell_volume 325.222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.199 1.0 Ba Ba1 1 0.000 0.000 0.400 1.0 Ba Ba2 1 0.000 0.000 0.600 1.0 Ba Ba3 1 0.000 0.000 0.801 1.0 Ti Ti4 1 0.500 0.500 0.099 1.0 Ti Ti5 1 0.500 0.500 0.300 1.0 Ti Ti6 1 0.500 0.500 0.500 1.0 Ti Ti7 1 0.500 0.500 0.700 1.0 Ti Ti8 1 0.500 0.500 0.901 1.0 Pb Pb9 1 0.000 0.000 0.000 1.0 O O10 1 0.000 0.500 0.099 1.0 O O11 1 0.000 0.500 0.300 1.0 O O12 1 0.000 0.500 0.500 1.0 O O13 1 0.000 0.500 0.700 1.0 O O14 1 0.000 0.500 0.901 1.0 O O15 1 0.500 0.000 0.099 1.0 O O16 1 0.500 0.000 0.300 1.0 O O17 1 0.500 0.000 0.500 1.0 O O18 1 0.500 0.000 0.700 1.0 O O19 1 0.500 0.000 0.901 1.0 O O20 1 0.500 0.500 0.000 1.0 O O21 1 0.500 0.500 0.200 1.0 O O22 1 0.500 0.500 0.400 1.0 O O23 1 0.500 0.500 0.600 1.0 O O24 1 0.500 0.500 0.800 1.0 [/CIF]

Mg5Si6

P1

triclinic

Mg5Si6 crystallizes in the triclinic P1 space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one Si(1), one Si(2), one Si(5), and one Si(6) atom. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to two equivalent Mg(8), one Si(3), one Si(4), one Si(7), and two equivalent Si(12) atoms. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to one Si(5), one Si(9), two equivalent Si(12), and two equivalent Si(8) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to one Si(10), one Si(6), two equivalent Si(11), two equivalent Si(3), and two equivalent Si(7) atoms. In the fifth Mg site, Mg(5) is bonded in a 8-coordinate geometry to one Si(11), one Si(7), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Si(8), two equivalent Si(1), and two equivalent Si(5) atoms. In the seventh Mg site, Mg(7) is bonded in a 3-coordinate geometry to one Si(12), one Si(8), two equivalent Si(3), and two equivalent Si(4) atoms. In the eighth Mg site, Mg(8) is bonded in a 11-coordinate geometry to two equivalent Mg(2), one Si(12), two equivalent Si(11), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(7) atoms. In the ninth Mg site, Mg(9) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. In the tenth Mg site, Mg(10) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(2), two equivalent Si(5), and two equivalent Si(9) atoms. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(10), two equivalent Mg(6), two equivalent Mg(9), one Si(2), and one Si(9) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(9), one Si(1), and one Si(10) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(11), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(7), two equivalent Mg(8), one Si(3), and two equivalent Si(12) atoms. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(10), two equivalent Mg(6), and one Si(9) atom. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(10), and two equivalent Si(11) atoms. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(11), and two equivalent Si(10) atoms. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Mg(6), one Mg(7), two equivalent Mg(3), one Si(12), and two equivalent Si(9) atoms. In the ninth Si site, Si(9) is bonded in a 7-coordinate geometry to one Mg(3), two equivalent Mg(10), one Si(1), one Si(5), and two equivalent Si(8) atoms. In the tenth Si site, Si(10) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(2), one Si(6), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a distorted q6 geometry to one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(3), one Si(7), and two equivalent Si(6) atoms. In the twelfth Si site, Si(12) is bonded in a 9-coordinate geometry to one Mg(7), one Mg(8), two equivalent Mg(2), two equivalent Mg(3), one Si(8), and two equivalent Si(4) atoms.

Mg5Si6 crystallizes in the triclinic P1 space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one Si(1), one Si(2), one Si(5), and one Si(6) atom. The Mg(1)-Si(1) bond length is 2.76 Å. The Mg(1)-Si(2) bond length is 2.68 Å. The Mg(1)-Si(5) bond length is 2.74 Å. The Mg(1)-Si(6) bond length is 2.89 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to two equivalent Mg(8), one Si(3), one Si(4), one Si(7), and two equivalent Si(12) atoms. There is one shorter (3.01 Å) and one longer (3.05 Å) Mg(2)-Mg(8) bond length. The Mg(2)-Si(3) bond length is 2.81 Å. The Mg(2)-Si(4) bond length is 2.83 Å. The Mg(2)-Si(7) bond length is 2.84 Å. There is one shorter (2.92 Å) and one longer (2.95 Å) Mg(2)-Si(12) bond length. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to one Si(5), one Si(9), two equivalent Si(12), and two equivalent Si(8) atoms. The Mg(3)-Si(5) bond length is 2.71 Å. The Mg(3)-Si(9) bond length is 3.10 Å. There is one shorter (3.16 Å) and one longer (3.17 Å) Mg(3)-Si(12) bond length. There is one shorter (3.03 Å) and one longer (3.06 Å) Mg(3)-Si(8) bond length. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to one Si(10), one Si(6), two equivalent Si(11), two equivalent Si(3), and two equivalent Si(7) atoms. The Mg(4)-Si(10) bond length is 3.01 Å. The Mg(4)-Si(6) bond length is 2.98 Å. There is one shorter (3.05 Å) and one longer (3.08 Å) Mg(4)-Si(11) bond length. There is one shorter (2.85 Å) and one longer (2.90 Å) Mg(4)-Si(3) bond length. There is one shorter (2.90 Å) and one longer (2.94 Å) Mg(4)-Si(7) bond length. In the fifth Mg site, Mg(5) is bonded in a 8-coordinate geometry to one Si(11), one Si(7), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. The Mg(5)-Si(11) bond length is 3.02 Å. The Mg(5)-Si(7) bond length is 3.01 Å. There is one shorter (3.07 Å) and one longer (3.11 Å) Mg(5)-Si(10) bond length. There is one shorter (2.79 Å) and one longer (2.83 Å) Mg(5)-Si(2) bond length. There is one shorter (2.90 Å) and one longer (2.93 Å) Mg(5)-Si(6) bond length. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Si(8), two equivalent Si(1), and two equivalent Si(5) atoms. The Mg(6)-Si(8) bond length is 3.12 Å. There is one shorter (2.80 Å) and one longer (2.82 Å) Mg(6)-Si(1) bond length. There is one shorter (2.70 Å) and one longer (2.72 Å) Mg(6)-Si(5) bond length. In the seventh Mg site, Mg(7) is bonded in a 3-coordinate geometry to one Si(12), one Si(8), two equivalent Si(3), and two equivalent Si(4) atoms. The Mg(7)-Si(12) bond length is 3.15 Å. The Mg(7)-Si(8) bond length is 2.70 Å. There is one shorter (2.71 Å) and one longer (2.72 Å) Mg(7)-Si(3) bond length. There is one shorter (3.00 Å) and one longer (3.08 Å) Mg(7)-Si(4) bond length. In the eighth Mg site, Mg(8) is bonded in a 11-coordinate geometry to two equivalent Mg(2), one Si(12), two equivalent Si(11), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(7) atoms. The Mg(8)-Si(12) bond length is 2.98 Å. There is one shorter (3.00 Å) and one longer (3.06 Å) Mg(8)-Si(11) bond length. There is one shorter (2.80 Å) and one longer (2.83 Å) Mg(8)-Si(3) bond length. There is one shorter (3.00 Å) and one longer (3.10 Å) Mg(8)-Si(4) bond length. There is one shorter (3.02 Å) and one longer (3.05 Å) Mg(8)-Si(7) bond length. In the ninth Mg site, Mg(9) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(10), two equivalent Si(2), and two equivalent Si(6) atoms. There is one shorter (2.86 Å) and one longer (2.93 Å) Mg(9)-Si(1) bond length. There is one shorter (2.98 Å) and one longer (3.04 Å) Mg(9)-Si(10) bond length. There is one shorter (2.87 Å) and one longer (2.88 Å) Mg(9)-Si(2) bond length. There is one shorter (2.99 Å) and one longer (3.01 Å) Mg(9)-Si(6) bond length. In the tenth Mg site, Mg(10) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(2), two equivalent Si(5), and two equivalent Si(9) atoms. There is one shorter (2.93 Å) and one longer (2.98 Å) Mg(10)-Si(1) bond length. Both Mg(10)-Si(2) bond lengths are 2.91 Å. There is one shorter (2.76 Å) and one longer (2.78 Å) Mg(10)-Si(5) bond length. There is one shorter (2.94 Å) and one longer (2.98 Å) Mg(10)-Si(9) bond length. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(10), two equivalent Mg(6), two equivalent Mg(9), one Si(2), and one Si(9) atom. The Si(1)-Si(2) bond length is 2.39 Å. The Si(1)-Si(9) bond length is 2.46 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(9), one Si(1), and one Si(10) atom. The Si(2)-Si(10) bond length is 2.40 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(11), and one Si(4) atom. The Si(3)-Si(11) bond length is 2.42 Å. The Si(3)-Si(4) bond length is 2.47 Å. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(7), two equivalent Mg(8), one Si(3), and two equivalent Si(12) atoms. There is one shorter (2.53 Å) and one longer (2.56 Å) Si(4)-Si(12) bond length. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(3), two equivalent Mg(10), two equivalent Mg(6), and one Si(9) atom. The Si(5)-Si(9) bond length is 2.39 Å. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(10), and two equivalent Si(11) atoms. The Si(6)-Si(10) bond length is 2.48 Å. There is one shorter (2.50 Å) and one longer (2.53 Å) Si(6)-Si(11) bond length. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(11), and two equivalent Si(10) atoms. The Si(7)-Si(11) bond length is 2.48 Å. There is one shorter (2.50 Å) and one longer (2.52 Å) Si(7)-Si(10) bond length. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Mg(6), one Mg(7), two equivalent Mg(3), one Si(12), and two equivalent Si(9) atoms. The Si(8)-Si(12) bond length is 2.75 Å. Both Si(8)-Si(9) bond lengths are 2.44 Å. In the ninth Si site, Si(9) is bonded in a 7-coordinate geometry to one Mg(3), two equivalent Mg(10), one Si(1), one Si(5), and two equivalent Si(8) atoms. In the tenth Si site, Si(10) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(2), one Si(6), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a distorted q6 geometry to one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(3), one Si(7), and two equivalent Si(6) atoms. In the twelfth Si site, Si(12) is bonded in a 9-coordinate geometry to one Mg(7), one Mg(8), two equivalent Mg(2), two equivalent Mg(3), one Si(8), and two equivalent Si(4) atoms.

[CIF] data_Mg5Si6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.021 _cell_length_b 6.733 _cell_length_c 15.361 _cell_angle_alpha 99.712 _cell_angle_beta 96.874 _cell_angle_gamma 89.816 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Si6 _chemical_formula_sum 'Mg10 Si12' _cell_volume 406.867 _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 0.967 0.049 0.009 1.0 Mg Mg1 1 0.715 0.843 0.489 1.0 Mg Mg2 1 0.811 0.078 0.694 1.0 Mg Mg3 1 0.138 0.991 0.340 1.0 Mg Mg4 1 0.539 0.918 0.158 1.0 Mg Mg5 1 0.393 0.152 0.856 1.0 Mg Mg6 1 0.246 0.158 0.554 1.0 Mg Mg7 1 0.179 0.513 0.425 1.0 Mg Mg8 1 0.500 0.391 0.077 1.0 Mg Mg9 1 0.426 0.717 0.924 1.0 Si Si10 1 0.926 0.405 0.942 1.0 Si Si11 1 0.988 0.687 0.060 1.0 Si Si12 1 0.694 0.230 0.444 1.0 Si Si13 1 0.767 0.502 0.575 1.0 Si Si14 1 0.887 0.878 0.833 1.0 Si Si15 1 0.060 0.234 0.194 1.0 Si Si16 1 0.618 0.673 0.306 1.0 Si Si17 1 0.323 0.422 0.709 1.0 Si Si18 1 0.862 0.518 0.796 1.0 Si Si19 1 0.070 0.606 0.207 1.0 Si Si20 1 0.609 0.301 0.294 1.0 Si Si21 1 0.278 0.732 0.612 1.0 [/CIF]

Y2Cl3

C2/m

monoclinic

Y2Cl3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a pentagonal planar geometry to one Cl(1), one Cl(2), and three equivalent Cl(3) atoms. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to two equivalent Cl(1) and three equivalent Cl(2) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Y(1) and two equivalent Y(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1) and three equivalent Y(2) atoms. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to three equivalent Y(1) atoms.

Y2Cl3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a pentagonal planar geometry to one Cl(1), one Cl(2), and three equivalent Cl(3) atoms. The Y(1)-Cl(1) bond length is 2.70 Å. The Y(1)-Cl(2) bond length is 2.73 Å. There is one shorter (2.78 Å) and two longer (2.82 Å) Y(1)-Cl(3) bond lengths. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to two equivalent Cl(1) and three equivalent Cl(2) atoms. Both Y(2)-Cl(1) bond lengths are 2.75 Å. There are two shorter (2.78 Å) and one longer (3.17 Å) Y(2)-Cl(2) bond length. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Y(1) and two equivalent Y(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1) and three equivalent Y(2) atoms. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to three equivalent Y(1) atoms.

[CIF] data_Y2Cl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.853 _cell_length_b 7.872 _cell_length_c 9.567 _cell_angle_alpha 70.677 _cell_angle_beta 78.383 _cell_angle_gamma 75.835 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Cl3 _chemical_formula_sum 'Y4 Cl6' _cell_volume 263.190 _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 0.137 0.017 0.708 1.0 Y Y1 1 0.863 0.983 0.292 1.0 Y Y2 1 0.411 0.227 0.951 1.0 Y Y3 1 0.589 0.773 0.049 1.0 Cl Cl4 1 0.952 0.359 0.737 1.0 Cl Cl5 1 0.048 0.641 0.263 1.0 Cl Cl6 1 0.771 0.340 0.118 1.0 Cl Cl7 1 0.229 0.660 0.882 1.0 Cl Cl8 1 0.341 0.810 0.508 1.0 Cl Cl9 1 0.659 0.190 0.492 1.0 [/CIF]

BiAs2O7

P2_1/c

monoclinic

BiAs2O7 crystallizes in the monoclinic P2_1/c space group. Bi(1) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form BiO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra and corners with three equivalent As(2)O4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form AsO4 tetrahedra that share a cornercorner with one As(2)O4 tetrahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. In the second As site, As(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one As(1)O4 tetrahedra and corners with three equivalent Bi(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one As(1) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one Bi(1) and one As(2) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one As(2) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(1) atom. In the fifth O site, O(3) is bonded in a single-bond geometry to one As(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one As(1) and one As(2) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(2) atom.

BiAs2O7 crystallizes in the monoclinic P2_1/c space group. Bi(1) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(7) atom to form BiO5 trigonal bipyramids that share corners with two equivalent As(1)O4 tetrahedra and corners with three equivalent As(2)O4 tetrahedra. The Bi(1)-O(1) bond length is 2.25 Å. The Bi(1)-O(2) bond length is 2.23 Å. The Bi(1)-O(5) bond length is 2.28 Å. The Bi(1)-O(6) bond length is 2.22 Å. The Bi(1)-O(7) bond length is 2.19 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form AsO4 tetrahedra that share a cornercorner with one As(2)O4 tetrahedra and corners with two equivalent Bi(1)O5 trigonal bipyramids. The As(1)-O(2) bond length is 1.74 Å. The As(1)-O(3) bond length is 1.66 Å. The As(1)-O(4) bond length is 1.83 Å. The As(1)-O(6) bond length is 1.73 Å. In the second As site, As(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form AsO4 tetrahedra that share a cornercorner with one As(1)O4 tetrahedra and corners with three equivalent Bi(1)O5 trigonal bipyramids. The As(2)-O(1) bond length is 1.72 Å. The As(2)-O(4) bond length is 1.76 Å. The As(2)-O(5) bond length is 1.71 Å. The As(2)-O(7) bond length is 1.73 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one As(1) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one Bi(1) and one As(2) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one As(2) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(1) atom. In the fifth O site, O(3) is bonded in a single-bond geometry to one As(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one As(1) and one As(2) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one As(2) atom.

[CIF] data_BiAs2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.916 _cell_length_b 7.598 _cell_length_c 10.187 _cell_angle_alpha 70.567 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiAs2O7 _chemical_formula_sum 'Bi4 As8 O28' _cell_volume 723.741 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.934 0.187 0.710 1.0 Bi Bi1 1 0.434 0.813 0.790 1.0 Bi Bi2 1 0.066 0.813 0.290 1.0 Bi Bi3 1 0.566 0.187 0.210 1.0 As As4 1 0.749 0.590 0.745 1.0 As As5 1 0.249 0.410 0.755 1.0 As As6 1 0.251 0.410 0.255 1.0 As As7 1 0.751 0.590 0.245 1.0 As As8 1 0.710 0.967 0.967 1.0 As As9 1 0.210 0.033 0.533 1.0 As As10 1 0.290 0.033 0.033 1.0 As As11 1 0.790 0.967 0.467 1.0 O O12 1 0.692 0.137 0.041 1.0 O O13 1 0.192 0.863 0.459 1.0 O O14 1 0.308 0.863 0.959 1.0 O O15 1 0.808 0.137 0.541 1.0 O O16 1 0.576 0.627 0.728 1.0 O O17 1 0.076 0.373 0.772 1.0 O O18 1 0.424 0.373 0.272 1.0 O O19 1 0.924 0.627 0.228 1.0 O O20 1 0.820 0.622 0.884 1.0 O O21 1 0.320 0.378 0.616 1.0 O O22 1 0.180 0.378 0.116 1.0 O O23 1 0.680 0.622 0.384 1.0 O O24 1 0.831 0.749 0.589 1.0 O O25 1 0.331 0.251 0.911 1.0 O O26 1 0.169 0.251 0.411 1.0 O O27 1 0.669 0.749 0.089 1.0 O O28 1 0.898 0.994 0.331 1.0 O O29 1 0.398 0.006 0.169 1.0 O O30 1 0.102 0.006 0.669 1.0 O O31 1 0.602 0.994 0.831 1.0 O O32 1 0.732 0.379 0.218 1.0 O O33 1 0.232 0.621 0.282 1.0 O O34 1 0.268 0.621 0.782 1.0 O O35 1 0.768 0.379 0.718 1.0 O O36 1 0.624 0.980 0.409 1.0 O O37 1 0.124 0.020 0.091 1.0 O O38 1 0.376 0.020 0.591 1.0 O O39 1 0.876 0.980 0.909 1.0 [/CIF]

Pd2AgBi

Fm-3m

cubic

Pd2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Bi(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms.

Pd2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Bi(1) atoms. All Pd(1)-Ag(1) bond lengths are 2.87 Å. All Pd(1)-Bi(1) bond lengths are 2.87 Å. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms.

[CIF] data_AgBiPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.686 _cell_length_b 4.686 _cell_length_c 4.686 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBiPd2 _chemical_formula_sum 'Ag1 Bi1 Pd2' _cell_volume 72.780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.500 0.500 0.500 1.0 Bi Bi1 1 0.000 0.000 0.000 1.0 Pd Pd2 1 0.250 0.250 0.250 1.0 Pd Pd3 1 0.750 0.750 0.750 1.0 [/CIF]

CaSmAg2

Fm-3m

cubic

CaSmAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Sm(1) atoms.

CaSmAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. All Ca(1)-Ag(1) bond lengths are 3.18 Å. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. All Sm(1)-Ag(1) bond lengths are 3.18 Å. Ag(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Sm(1) atoms.

[CIF] data_CaSmAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.197 _cell_length_b 5.197 _cell_length_c 5.197 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSmAg2 _chemical_formula_sum 'Ca1 Sm1 Ag2' _cell_volume 99.262 _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 Sm Sm1 1 0.000 0.000 0.000 1.0 Ag Ag2 1 0.750 0.750 0.750 1.0 Ag Ag3 1 0.250 0.250 0.250 1.0 [/CIF]

Li2VMn(PO4)3

P1

triclinic

Li2VMn(PO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(24), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, 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(6)O4 tetrahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-68°. In the second Li site, Li(2) is bonded to one O(10), one O(19), one O(2), and one O(5) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, 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, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-68°. In the third Li site, Li(3) is bonded to one O(1), one O(17), one O(19), and one O(22) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(1)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, a cornercorner with one Li(2)O4 trigonal pyramid, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-69°. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(14), one O(21), one O(24), and one O(5) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(19), one O(20), one O(24), one O(3), and one O(4) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, 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, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(1), one O(15), one O(21), one O(22), one O(5), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, 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, a cornercorner with one Li(2)O4 trigonal pyramid, and an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(14), one O(17), one O(23), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(11), one O(13), one O(16), one O(18), one O(2), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, 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 cornercorner with one Li(2)O4 trigonal pyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 31-53°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-47°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 30-45°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(19) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-49°. In the fifth P site, P(5) is bonded to one O(16), one O(17), one O(20), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-50°. In the sixth P site, P(6) is bonded to one O(18), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, and a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one V(2), and one P(2) atom to form distorted corner-sharing OLi2VP tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the nineteenth O site, O(19) is bonded to one Li(2), one Li(3), one V(1), and one P(4) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(1) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded to one Li(1), one Li(4), one V(1), and one P(6) atom to form distorted corner-sharing OLi2VP trigonal pyramids.

Li2VMn(PO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(24), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, 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(6)O4 tetrahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-68°. The Li(1)-O(24) bond length is 2.17 Å. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(6) bond length is 1.98 Å. The Li(1)-O(8) bond length is 1.93 Å. In the second Li site, Li(2) is bonded to one O(10), one O(19), one O(2), and one O(5) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, 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, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-68°. The Li(2)-O(10) bond length is 1.98 Å. The Li(2)-O(19) bond length is 2.19 Å. The Li(2)-O(2) bond length is 1.93 Å. The Li(2)-O(5) bond length is 2.04 Å. In the third Li site, Li(3) is bonded to one O(1), one O(17), one O(19), and one O(22) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(1)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, a cornercorner with one Li(2)O4 trigonal pyramid, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-69°. The Li(3)-O(1) bond length is 2.16 Å. The Li(3)-O(17) bond length is 1.91 Å. The Li(3)-O(19) bond length is 2.04 Å. The Li(3)-O(22) bond length is 2.10 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(14), one O(21), one O(24), and one O(5) atom. The Li(4)-O(14) bond length is 1.96 Å. The Li(4)-O(21) bond length is 1.96 Å. The Li(4)-O(24) bond length is 1.99 Å. The Li(4)-O(5) bond length is 2.19 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(19), one O(20), one O(24), one O(3), and one O(4) atom to form VO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, 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, an edgeedge with one Li(1)O4 tetrahedra, and an edgeedge with one Li(2)O4 trigonal pyramid. The V(1)-O(10) bond length is 1.99 Å. The V(1)-O(19) bond length is 2.08 Å. The V(1)-O(20) bond length is 1.83 Å. The V(1)-O(24) bond length is 2.03 Å. The V(1)-O(3) bond length is 1.98 Å. The V(1)-O(4) bond length is 1.91 Å. In the second V site, V(2) is bonded to one O(1), one O(15), one O(21), one O(22), one O(5), and one O(6) atom to form VO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, 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, a cornercorner with one Li(2)O4 trigonal pyramid, and an edgeedge with one Li(3)O4 tetrahedra. The V(2)-O(1) bond length is 1.90 Å. The V(2)-O(15) bond length is 1.86 Å. The V(2)-O(21) bond length is 2.04 Å. The V(2)-O(22) bond length is 1.98 Å. The V(2)-O(5) bond length is 2.05 Å. The V(2)-O(6) bond length is 1.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(14), one O(17), one O(23), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Mn(1)-O(12) bond length is 1.96 Å. The Mn(1)-O(14) bond length is 2.02 Å. The Mn(1)-O(17) bond length is 2.28 Å. The Mn(1)-O(23) bond length is 1.96 Å. The Mn(1)-O(7) bond length is 2.14 Å. The Mn(1)-O(9) bond length is 1.91 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(13), one O(16), one O(18), one O(2), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(1)O4 tetrahedra, 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 cornercorner with one Li(2)O4 trigonal pyramid. The Mn(2)-O(11) bond length is 1.93 Å. The Mn(2)-O(13) bond length is 2.05 Å. The Mn(2)-O(16) bond length is 1.92 Å. The Mn(2)-O(18) bond length is 2.02 Å. The Mn(2)-O(2) bond length is 2.15 Å. The Mn(2)-O(8) bond length is 2.21 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 31-53°. The P(1)-O(1) bond length is 1.60 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-47°. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(8) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 30-45°. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(19) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(3)O4 tetrahedra, and a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-49°. The P(4)-O(13) bond length is 1.50 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(15) bond length is 1.58 Å. The P(4)-O(19) bond length is 1.58 Å. In the fifth P site, P(5) is bonded to one O(16), one O(17), one O(20), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, and a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-50°. The P(5)-O(16) bond length is 1.53 Å. The P(5)-O(17) bond length is 1.51 Å. The P(5)-O(20) bond length is 1.59 Å. The P(5)-O(21) bond length is 1.56 Å. In the sixth P site, P(6) is bonded to one O(18), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, and a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-46°. The P(6)-O(18) bond length is 1.51 Å. The P(6)-O(22) bond length is 1.56 Å. The P(6)-O(23) bond length is 1.54 Å. The P(6)-O(24) bond length is 1.60 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one V(2), and one P(2) atom to form distorted corner-sharing OLi2VP tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the nineteenth O site, O(19) is bonded to one Li(2), one Li(3), one V(1), and one P(4) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(1) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded to one Li(1), one Li(4), one V(1), and one P(6) atom to form distorted corner-sharing OLi2VP trigonal pyramids.

[CIF] data_Li2MnV(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.331 _cell_length_b 8.366 _cell_length_c 8.889 _cell_angle_alpha 90.016 _cell_angle_beta 116.534 _cell_angle_gamma 119.373 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnV(PO4)3 _chemical_formula_sum 'Li4 Mn2 V2 P6 O24' _cell_volume 463.477 _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 0.945 0.262 0.873 1.0 Li Li1 1 0.189 0.924 0.853 1.0 Li Li2 1 0.051 0.735 0.127 1.0 Li Li3 1 0.403 0.326 0.144 1.0 Mn Mn4 1 0.289 0.151 0.436 1.0 Mn Mn5 1 0.705 0.847 0.564 1.0 V V6 1 0.318 0.654 0.955 1.0 V V7 1 0.697 0.343 0.043 1.0 P P8 1 0.803 0.540 0.753 1.0 P P9 1 0.213 0.256 0.751 1.0 P P10 1 0.501 0.966 0.742 1.0 P P11 1 0.496 0.038 0.248 1.0 P P12 1 0.780 0.742 0.249 1.0 P P13 1 0.210 0.461 0.254 1.0 O O14 1 0.746 0.515 0.905 1.0 O O15 1 0.883 0.749 0.750 1.0 O O16 1 0.002 0.521 0.825 1.0 O O17 1 0.294 0.470 0.806 1.0 O O18 1 0.371 0.214 0.902 1.0 O O19 1 0.684 0.165 0.886 1.0 O O20 1 0.616 0.390 0.584 1.0 O O21 1 0.996 0.128 0.741 1.0 O O22 1 0.198 0.209 0.579 1.0 O O23 1 0.355 0.839 0.813 1.0 O O24 1 0.622 0.881 0.726 1.0 O O25 1 0.365 0.989 0.571 1.0 O O26 1 0.631 0.014 0.415 1.0 O O27 1 0.376 0.126 0.263 1.0 O O28 1 0.640 0.176 0.178 1.0 O O29 1 0.806 0.789 0.429 1.0 O O30 1 0.988 0.862 0.250 1.0 O O31 1 0.399 0.621 0.418 1.0 O O32 1 0.310 0.846 0.095 1.0 O O33 1 0.607 0.779 0.110 1.0 O O34 1 0.686 0.524 0.186 1.0 O O35 1 0.014 0.482 0.189 1.0 O O36 1 0.147 0.259 0.273 1.0 O O37 1 0.258 0.467 0.098 1.0 [/CIF]

MgMn2(NiO3)2

R-3

trigonal

MgMn2(NiO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Ni(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ni(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. Ni(1) is bonded to six equivalent O(1) atoms to form distorted NiO6 octahedra that share corners with nine equivalent Mn(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. O(1) is bonded to one Mg(1), two equivalent Mn(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OMgMn2Ni2 trigonal bipyramids.

MgMn2(NiO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Ni(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Mg(1)-O(1) bond lengths are 2.06 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ni(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, a faceface with one Mg(1)O6 octahedra, and a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. There are three shorter (2.03 Å) and three longer (2.15 Å) Mn(1)-O(1) bond lengths. Ni(1) is bonded to six equivalent O(1) atoms to form distorted NiO6 octahedra that share corners with nine equivalent Mn(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. There are three shorter (2.04 Å) and three longer (2.26 Å) Ni(1)-O(1) bond lengths. O(1) is bonded to one Mg(1), two equivalent Mn(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OMgMn2Ni2 trigonal bipyramids.

[CIF] data_MgMn2(NiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.815 _cell_length_b 5.815 _cell_length_c 5.815 _cell_angle_alpha 52.393 _cell_angle_beta 52.393 _cell_angle_gamma 52.393 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn2(NiO3)2 _chemical_formula_sum 'Mg1 Mn2 Ni2 O6' _cell_volume 114.219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.827 0.827 0.827 1.0 Mn Mn2 1 0.173 0.173 0.173 1.0 Ni Ni3 1 0.644 0.644 0.644 1.0 Ni Ni4 1 0.356 0.356 0.356 1.0 O O5 1 0.772 0.416 0.056 1.0 O O6 1 0.416 0.056 0.772 1.0 O O7 1 0.056 0.772 0.416 1.0 O O8 1 0.228 0.584 0.944 1.0 O O9 1 0.944 0.228 0.584 1.0 O O10 1 0.584 0.944 0.228 1.0 [/CIF]

MgV4ZnO10

Pm

monoclinic

MgV4ZnO10 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(1), one O(3), one O(6), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. Zn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and two equivalent Zn(1) atoms to form corner-sharing OV2Zn2 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Zn(1) atom.

MgV4ZnO10 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(5) atoms. The Mg(1)-O(2) bond length is 1.96 Å. There are two shorter (2.15 Å) and two longer (2.40 Å) Mg(1)-O(5) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(4) bond length is 2.03 Å. The V(1)-O(5) bond length is 1.72 Å. Both V(1)-O(3) bond lengths are 1.92 Å. In the second V site, V(2) is bonded to one O(1), one O(3), one O(6), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. The V(2)-O(1) bond length is 2.04 Å. The V(2)-O(3) bond length is 1.99 Å. The V(2)-O(6) bond length is 1.67 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) V(2)-O(4) bond length. Zn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There is one shorter (2.05 Å) and one longer (2.06 Å) Zn(1)-O(1) bond length. Both Zn(1)-O(4) bond lengths are 2.51 Å. Both Zn(1)-O(6) bond lengths are 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and two equivalent Zn(1) atoms to form corner-sharing OV2Zn2 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Zn(1) atom.

[CIF] data_MgV4ZnO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.521 _cell_length_b 5.338 _cell_length_c 11.775 _cell_angle_alpha 90.015 _cell_angle_beta 89.982 _cell_angle_gamma 105.357 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV4ZnO10 _chemical_formula_sum 'Mg1 V4 Zn1 O10' _cell_volume 213.397 _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 0.596 0.972 0.250 1.0 V V1 1 0.225 0.427 0.102 1.0 V V2 1 0.788 0.583 0.900 1.0 V V3 1 0.789 0.583 0.600 1.0 V V4 1 0.226 0.427 0.398 1.0 Zn Zn5 1 0.116 0.179 0.750 1.0 O O6 1 0.697 0.386 0.750 1.0 O O7 1 0.313 0.603 0.250 1.0 O O8 1 0.777 0.558 0.069 1.0 O O9 1 0.230 0.441 0.930 1.0 O O10 1 0.778 0.557 0.431 1.0 O O11 1 0.230 0.441 0.570 1.0 O O12 1 0.104 0.107 0.357 1.0 O O13 1 0.933 0.900 0.632 1.0 O O14 1 0.933 0.900 0.868 1.0 O O15 1 0.102 0.107 0.142 1.0 [/CIF]

Mg3Fe4O7

Imm2

orthorhombic

Mg3Fe4O7 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with five equivalent Mg(1)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(2) and four equivalent Fe(1) atoms to form OMg2Fe4 octahedra that share corners with two equivalent O(1)Mg2Fe4 octahedra, corners with four equivalent O(2)Mg2Fe4 octahedra, edges with two equivalent O(1)Mg2Fe4 octahedra, edges with two equivalent O(2)Mg2Fe4 octahedra, and edges with eight equivalent O(4)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OMg2Fe4 octahedra that share corners with two equivalent O(1)Mg2Fe4 octahedra, corners with two equivalent O(2)Mg2Fe4 octahedra, corners with two equivalent O(3)Mg2Fe4 octahedra, an edgeedge with one O(1)Mg2Fe4 octahedra, edges with two equivalent O(2)Mg2Fe4 octahedra, edges with four equivalent O(4)Mg4Fe2 octahedra, and edges with five equivalent O(3)Mg2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Fe(2) atoms to form OMg2Fe4 octahedra that share corners with two equivalent O(2)Mg2Fe4 octahedra, corners with two equivalent O(3)Mg2Fe4 octahedra, corners with two equivalent O(4)Mg4Fe2 octahedra, an edgeedge with one O(4)Mg4Fe2 octahedra, edges with five equivalent O(2)Mg2Fe4 octahedra, and edges with six equivalent O(3)Mg2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(3)Mg2Fe4 octahedra, corners with four equivalent O(4)Mg4Fe2 octahedra, an edgeedge with one O(3)Mg2Fe4 octahedra, edges with three equivalent O(4)Mg4Fe2 octahedra, edges with four equivalent O(1)Mg2Fe4 octahedra, and edges with four equivalent O(2)Mg2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

Mg3Fe4O7 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Both Mg(1)-O(2) bond lengths are 2.18 Å. There is one shorter (2.10 Å) and one longer (2.14 Å) Mg(1)-O(3) bond length. There is one shorter (2.14 Å) and one longer (2.15 Å) Mg(1)-O(4) bond length. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Both Mg(2)-O(1) bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.17 Å) Mg(2)-O(4) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There is one shorter (2.15 Å) and one longer (2.21 Å) Fe(1)-O(1) bond length. There is one shorter (2.14 Å) and one longer (2.22 Å) Fe(1)-O(2) bond length. Both Fe(1)-O(4) bond lengths are 2.17 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, edges with five equivalent Mg(1)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There is one shorter (2.15 Å) and one longer (2.19 Å) Fe(2)-O(2) bond length. There are a spread of Fe(2)-O(3) bond distances ranging from 2.14-2.24 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(2) and four equivalent Fe(1) atoms to form OMg2Fe4 octahedra that share corners with two equivalent O(1)Mg2Fe4 octahedra, corners with four equivalent O(2)Mg2Fe4 octahedra, edges with two equivalent O(1)Mg2Fe4 octahedra, edges with two equivalent O(2)Mg2Fe4 octahedra, and edges with eight equivalent O(4)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OMg2Fe4 octahedra that share corners with two equivalent O(1)Mg2Fe4 octahedra, corners with two equivalent O(2)Mg2Fe4 octahedra, corners with two equivalent O(3)Mg2Fe4 octahedra, an edgeedge with one O(1)Mg2Fe4 octahedra, edges with two equivalent O(2)Mg2Fe4 octahedra, edges with four equivalent O(4)Mg4Fe2 octahedra, and edges with five equivalent O(3)Mg2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to two equivalent Mg(1) and four equivalent Fe(2) atoms to form OMg2Fe4 octahedra that share corners with two equivalent O(2)Mg2Fe4 octahedra, corners with two equivalent O(3)Mg2Fe4 octahedra, corners with two equivalent O(4)Mg4Fe2 octahedra, an edgeedge with one O(4)Mg4Fe2 octahedra, edges with five equivalent O(2)Mg2Fe4 octahedra, and edges with six equivalent O(3)Mg2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(3)Mg2Fe4 octahedra, corners with four equivalent O(4)Mg4Fe2 octahedra, an edgeedge with one O(3)Mg2Fe4 octahedra, edges with three equivalent O(4)Mg4Fe2 octahedra, edges with four equivalent O(1)Mg2Fe4 octahedra, and edges with four equivalent O(2)Mg2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

[CIF] data_Mg3Fe4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.046 _cell_length_b 11.046 _cell_length_c 11.046 _cell_angle_alpha 164.086 _cell_angle_beta 157.312 _cell_angle_gamma 27.836 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Fe4O7 _chemical_formula_sum 'Mg3 Fe4 O7' _cell_volume 142.481 _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 0.642 0.638 0.996 1.0 Mg Mg1 1 0.500 0.502 0.002 1.0 Mg Mg2 1 0.358 0.355 0.996 1.0 Fe Fe3 1 0.927 0.928 0.000 1.0 Fe Fe4 1 0.073 0.073 0.000 1.0 Fe Fe5 1 0.783 0.795 0.011 1.0 Fe Fe6 1 0.217 0.228 0.011 1.0 O O7 1 0.000 0.486 0.486 1.0 O O8 1 0.855 0.375 0.520 1.0 O O9 1 0.710 0.197 0.487 1.0 O O10 1 0.429 0.929 0.500 1.0 O O11 1 0.571 0.072 0.500 1.0 O O12 1 0.145 0.665 0.520 1.0 O O13 1 0.290 0.777 0.487 1.0 [/CIF]

LaIrSb

Pnma

orthorhombic

LaIrSb crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 11-coordinate geometry to six equivalent Ir(1) and six equivalent Sb(1) atoms. Ir(1) is bonded in a 10-coordinate geometry to six equivalent La(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a 10-coordinate geometry to six equivalent La(1) and four equivalent Ir(1) atoms.

LaIrSb crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 11-coordinate geometry to six equivalent Ir(1) and six equivalent Sb(1) atoms. There are a spread of La(1)-Ir(1) bond distances ranging from 3.11-3.61 Å. There are a spread of La(1)-Sb(1) bond distances ranging from 3.26-3.42 Å. Ir(1) is bonded in a 10-coordinate geometry to six equivalent La(1) and four equivalent Sb(1) atoms. There are a spread of Ir(1)-Sb(1) bond distances ranging from 2.73-2.83 Å. Sb(1) is bonded in a 10-coordinate geometry to six equivalent La(1) and four equivalent Ir(1) atoms.

[CIF] data_LaSbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.631 _cell_length_b 7.562 _cell_length_c 7.998 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSbIr _chemical_formula_sum 'La4 Sb4 Ir4' _cell_volume 280.092 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.250 0.518 0.191 1.0 La La1 1 0.750 0.482 0.809 1.0 La La2 1 0.750 0.982 0.691 1.0 La La3 1 0.250 0.018 0.309 1.0 Sb Sb4 1 0.250 0.673 0.586 1.0 Sb Sb5 1 0.750 0.327 0.414 1.0 Sb Sb6 1 0.750 0.827 0.086 1.0 Sb Sb7 1 0.250 0.173 0.914 1.0 Ir Ir8 1 0.250 0.799 0.907 1.0 Ir Ir9 1 0.750 0.201 0.093 1.0 Ir Ir10 1 0.750 0.701 0.407 1.0 Ir Ir11 1 0.250 0.299 0.593 1.0 [/CIF]

ErPrTl2

I4/mmm

tetragonal

ErPrTl2 is Heusler structured and crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent Pr(1) atoms.

ErPrTl2 is Heusler structured and crystallizes in the tetragonal I4/mmm space group. Er(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Er(1)-Tl(1) bond lengths are 3.32 Å. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All Pr(1)-Tl(1) bond lengths are 3.32 Å. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Er(1) and four equivalent Pr(1) atoms.

[CIF] data_PrErTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.412 _cell_length_b 5.409 _cell_length_c 5.432 _cell_angle_alpha 59.907 _cell_angle_beta 59.901 _cell_angle_gamma 60.257 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrErTl2 _chemical_formula_sum 'Pr1 Er1 Tl2' _cell_volume 112.495 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.750 0.750 0.750 1.0 Er Er1 1 0.250 0.250 0.250 1.0 Tl Tl2 1 0.000 1.000 0.000 1.0 Tl Tl3 1 0.500 0.500 0.500 1.0 [/CIF]

BaPt2

Fd-3m

cubic

BaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Ba(1) is bonded in a 12-coordinate geometry to twelve equivalent Pt(1) atoms. Pt(1) is bonded to six equivalent Ba(1) and six equivalent Pt(1) atoms to form a mixture of edge, face, and corner-sharing PtBa6Pt6 cuboctahedra.

BaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Ba(1) is bonded in a 12-coordinate geometry to twelve equivalent Pt(1) atoms. All Ba(1)-Pt(1) bond lengths are 3.33 Å. Pt(1) is bonded to six equivalent Ba(1) and six equivalent Pt(1) atoms to form a mixture of edge, face, and corner-sharing PtBa6Pt6 cuboctahedra. All Pt(1)-Pt(1) bond lengths are 2.84 Å.

[CIF] data_BaPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.678 _cell_length_b 5.678 _cell_length_c 5.678 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPt2 _chemical_formula_sum 'Ba2 Pt4' _cell_volume 129.435 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.875 0.875 0.875 1.0 Ba Ba1 1 0.125 0.125 0.125 1.0 Pt Pt2 1 0.500 0.500 0.500 1.0 Pt Pt3 1 0.500 0.500 0.000 1.0 Pt Pt4 1 0.000 0.500 0.500 1.0 Pt Pt5 1 0.500 0.000 0.500 1.0 [/CIF]

LiCu2(CO3)2

P1

triclinic

LiCu2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Cu(2)O4 trigonal pyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted CuO4 trigonal pyramids that share corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom.

LiCu2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Cu(2)O4 trigonal pyramids. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 1.92 Å. The Li(1)-O(5) bond length is 1.95 Å. The Li(1)-O(6) bond length is 1.93 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Cu(1)-O(1) bond length is 1.92 Å. The Cu(1)-O(2) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.95 Å. The Cu(1)-O(5) bond length is 2.61 Å. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form distorted CuO4 trigonal pyramids that share corners with three equivalent Li(1)O4 tetrahedra. The Cu(2)-O(2) bond length is 2.42 Å. The Cu(2)-O(4) bond length is 2.01 Å. The Cu(2)-O(5) bond length is 2.00 Å. The Cu(2)-O(6) bond length is 1.97 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The C(2)-O(4) bond length is 1.29 Å. The C(2)-O(5) bond length is 1.31 Å. The C(2)-O(6) bond length is 1.29 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one C(2) atom.

[CIF] data_LiCu2(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.532 _cell_length_b 5.040 _cell_length_c 5.031 _cell_angle_alpha 59.888 _cell_angle_beta 111.483 _cell_angle_gamma 89.771 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu2(CO3)2 _chemical_formula_sum 'Li1 Cu2 C2 O6' _cell_volume 129.640 _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 0.650 0.636 0.424 1.0 Cu Cu1 1 0.227 0.749 0.842 1.0 Cu Cu2 1 0.779 0.257 0.167 1.0 C C3 1 0.254 0.073 0.183 1.0 C C4 1 0.747 0.929 0.814 1.0 O O5 1 0.266 0.328 0.937 1.0 O O6 1 0.184 0.080 0.390 1.0 O O7 1 0.316 0.804 0.224 1.0 O O8 1 0.737 0.198 0.785 1.0 O O9 1 0.787 0.892 0.597 1.0 O O10 1 0.721 0.691 0.061 1.0 [/CIF]

Sr2TbCu2(BiO4)2

I4/mmm

tetragonal

Sr2TbCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Tb(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. Bi(1) is bonded in a 6-coordinate geometry to one O(3) and five equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Tb(1), and two equivalent Cu(1) atoms to form distorted OSr2Tb2Cu2 octahedra that share corners with two equivalent O(2)SrBi5 octahedra, corners with four equivalent O(3)Sr4CuBi octahedra, corners with eight equivalent O(1)Sr2Tb2Cu2 octahedra, edges with three equivalent O(1)Sr2Tb2Cu2 octahedra, faces with two equivalent O(3)Sr4CuBi octahedra, and faces with four equivalent O(1)Sr2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to one Sr(1) and five equivalent Bi(1) atoms to form distorted OSrBi5 octahedra that share a cornercorner with one O(3)Sr4CuBi octahedra, corners with four equivalent O(1)Sr2Tb2Cu2 octahedra, corners with four equivalent O(2)SrBi5 octahedra, edges with four equivalent O(3)Sr4CuBi octahedra, and edges with eight equivalent O(2)SrBi5 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Cu(1), and one Bi(1) atom to form distorted OSr4CuBi octahedra that share a cornercorner with one O(2)SrBi5 octahedra, corners with four equivalent O(3)Sr4CuBi octahedra, corners with eight equivalent O(1)Sr2Tb2Cu2 octahedra, edges with four equivalent O(3)Sr4CuBi octahedra, edges with four equivalent O(2)SrBi5 octahedra, and faces with four equivalent O(1)Sr2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°.

Sr2TbCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. The Sr(1)-O(2) bond length is 2.69 Å. All Sr(1)-O(1) bond lengths are 2.76 Å. All Sr(1)-O(3) bond lengths are 2.76 Å. Tb(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Tb(1)-O(1) bond lengths are 2.42 Å. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 square pyramids. The Cu(1)-O(3) bond length is 2.51 Å. All Cu(1)-O(1) bond lengths are 1.90 Å. Bi(1) is bonded in a 6-coordinate geometry to one O(3) and five equivalent O(2) atoms. The Bi(1)-O(3) bond length is 2.13 Å. There are four shorter (2.69 Å) and one longer (2.87 Å) Bi(1)-O(2) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Tb(1), and two equivalent Cu(1) atoms to form distorted OSr2Tb2Cu2 octahedra that share corners with two equivalent O(2)SrBi5 octahedra, corners with four equivalent O(3)Sr4CuBi octahedra, corners with eight equivalent O(1)Sr2Tb2Cu2 octahedra, edges with three equivalent O(1)Sr2Tb2Cu2 octahedra, faces with two equivalent O(3)Sr4CuBi octahedra, and faces with four equivalent O(1)Sr2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to one Sr(1) and five equivalent Bi(1) atoms to form distorted OSrBi5 octahedra that share a cornercorner with one O(3)Sr4CuBi octahedra, corners with four equivalent O(1)Sr2Tb2Cu2 octahedra, corners with four equivalent O(2)SrBi5 octahedra, edges with four equivalent O(3)Sr4CuBi octahedra, and edges with eight equivalent O(2)SrBi5 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Cu(1), and one Bi(1) atom to form distorted OSr4CuBi octahedra that share a cornercorner with one O(2)SrBi5 octahedra, corners with four equivalent O(3)Sr4CuBi octahedra, corners with eight equivalent O(1)Sr2Tb2Cu2 octahedra, edges with four equivalent O(3)Sr4CuBi octahedra, edges with four equivalent O(2)SrBi5 octahedra, and faces with four equivalent O(1)Sr2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°.

[CIF] data_Sr2TbCu2(BiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.539 _cell_length_b 15.539 _cell_length_c 15.539 _cell_angle_alpha 165.957 _cell_angle_beta 165.957 _cell_angle_gamma 19.910 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TbCu2(BiO4)2 _chemical_formula_sum 'Sr2 Tb1 Cu2 Bi2 O8' _cell_volume 220.919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.114 0.114 0.000 1.0 Sr Sr1 1 0.886 0.886 0.000 1.0 Tb Tb2 1 0.000 0.000 0.000 1.0 Cu Cu3 1 0.447 0.447 0.000 1.0 Cu Cu4 1 0.553 0.553 0.000 1.0 Bi Bi5 1 0.296 0.296 0.000 1.0 Bi Bi6 1 0.704 0.704 0.000 1.0 O O7 1 0.549 0.049 0.500 1.0 O O8 1 0.451 0.951 0.500 1.0 O O9 1 0.049 0.549 0.500 1.0 O O10 1 0.951 0.451 0.500 1.0 O O11 1 0.202 0.202 0.000 1.0 O O12 1 0.798 0.798 0.000 1.0 O O13 1 0.366 0.366 0.000 1.0 O O14 1 0.634 0.634 0.000 1.0 [/CIF]

(Rb)2KSmCl6

Fm-3m

cubic

(Rb)2KSmCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-17-7 atoms inside a KSmCl6 framework. In the KSmCl6 framework, K(1) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Sm(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. Sm(1) is bonded to six equivalent Cl(1) atoms to form SmCl6 octahedra that share corners with six equivalent K(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one K(1) and one Sm(1) atom.

(Rb)2KSmCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-17-7 atoms inside a KSmCl6 framework. In the KSmCl6 framework, K(1) is bonded to six equivalent Cl(1) atoms to form KCl6 octahedra that share corners with six equivalent Sm(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. All K(1)-Cl(1) bond lengths are 3.00 Å. Sm(1) is bonded to six equivalent Cl(1) atoms to form SmCl6 octahedra that share corners with six equivalent K(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. All Sm(1)-Cl(1) bond lengths are 2.69 Å. Cl(1) is bonded in a linear geometry to one K(1) and one Sm(1) atom.

[CIF] data_KRb2SmCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.056 _cell_length_b 8.056 _cell_length_c 8.056 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRb2SmCl6 _chemical_formula_sum 'K1 Rb2 Sm1 Cl6' _cell_volume 369.719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.500 0.500 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Rb Rb2 1 0.250 0.250 0.250 1.0 Sm Sm3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.764 0.236 0.236 1.0 Cl Cl5 1 0.236 0.236 0.764 1.0 Cl Cl6 1 0.236 0.764 0.764 1.0 Cl Cl7 1 0.236 0.764 0.236 1.0 Cl Cl8 1 0.764 0.236 0.764 1.0 Cl Cl9 1 0.764 0.764 0.236 1.0 [/CIF]

AlF3

R-3c

trigonal

AlF3 crystallizes in the trigonal R-3c space group. Al(1) is bonded to six equivalent F(1) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 27°. F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms.

AlF3 crystallizes in the trigonal R-3c space group. Al(1) is bonded to six equivalent F(1) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Al(1)-F(1) bond lengths are 1.80 Å. F(1) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms.

[CIF] data_AlF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.774 _cell_length_b 6.995 _cell_length_c 5.018 _cell_angle_alpha 135.844 _cell_angle_beta 150.950 _cell_angle_gamma 34.845 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlF3 _chemical_formula_sum 'Al2 F6' _cell_volume 85.434 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.500 0.750 0.000 1.0 Al Al1 1 0.500 0.250 1.000 1.0 F F2 1 0.413 1.000 0.825 1.0 F F3 1 0.000 0.912 0.412 1.0 F F4 1 0.412 0.088 0.412 1.0 F F5 1 0.588 0.500 0.176 1.0 F F6 1 0.000 0.587 0.588 1.0 F F7 1 0.588 0.412 0.588 1.0 [/CIF]

Ni2AlO4

Fd-3m

cubic

Ni2AlO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. Al(1) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ni(1) and one Al(1) atom.

Ni2AlO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. All Ni(1)-O(1) bond lengths are 2.00 Å. Al(1) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Al(1)-O(1) bond lengths are 1.80 Å. O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ni(1) and one Al(1) atom.

[CIF] data_Al(NiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.721 _cell_length_b 5.721 _cell_length_c 5.721 _cell_angle_alpha 60.001 _cell_angle_beta 60.001 _cell_angle_gamma 59.998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(NiO2)2 _chemical_formula_sum 'Al2 Ni4 O8' _cell_volume 132.427 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.750 0.750 0.750 1.0 Al Al1 1 0.500 0.500 0.500 1.0 Ni Ni2 1 0.125 0.625 0.125 1.0 Ni Ni3 1 0.125 0.125 0.625 1.0 Ni Ni4 1 0.625 0.125 0.125 1.0 Ni Ni5 1 0.125 0.125 0.125 1.0 O O6 1 0.366 0.878 0.878 1.0 O O7 1 0.878 0.878 0.878 1.0 O O8 1 0.372 0.884 0.372 1.0 O O9 1 0.372 0.372 0.884 1.0 O O10 1 0.878 0.878 0.366 1.0 O O11 1 0.878 0.366 0.878 1.0 O O12 1 0.884 0.372 0.372 1.0 O O13 1 0.372 0.372 0.372 1.0 [/CIF]

Na3ScHfSi(PO6)2

Cc

monoclinic

Na3ScHfSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. Sc(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Hf(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form HfO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-43°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Hf(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(3), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Sc(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Hf(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Hf(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Na(3), one Sc(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Sc(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sc(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(1) atom.

Na3ScHfSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. The Na(1)-O(1) bond length is 2.32 Å. The Na(1)-O(11) bond length is 2.70 Å. The Na(1)-O(12) bond length is 2.42 Å. The Na(1)-O(2) bond length is 2.73 Å. The Na(1)-O(5) bond length is 2.56 Å. The Na(1)-O(6) bond length is 2.45 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. The Na(2)-O(1) bond length is 2.40 Å. The Na(2)-O(10) bond length is 2.46 Å. The Na(2)-O(11) bond length is 2.56 Å. The Na(2)-O(12) bond length is 2.58 Å. The Na(2)-O(2) bond length is 2.47 Å. The Na(2)-O(9) bond length is 2.68 Å. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), one O(8), and two equivalent O(4) atoms. The Na(3)-O(11) bond length is 2.44 Å. The Na(3)-O(2) bond length is 2.74 Å. The Na(3)-O(5) bond length is 2.42 Å. The Na(3)-O(6) bond length is 2.50 Å. The Na(3)-O(7) bond length is 2.54 Å. The Na(3)-O(8) bond length is 2.96 Å. There is one shorter (2.86 Å) and one longer (2.87 Å) Na(3)-O(4) bond length. Sc(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Sc(1)-O(1) bond length is 2.07 Å. The Sc(1)-O(11) bond length is 2.21 Å. The Sc(1)-O(4) bond length is 2.16 Å. The Sc(1)-O(5) bond length is 2.19 Å. The Sc(1)-O(8) bond length is 1.93 Å. The Sc(1)-O(9) bond length is 2.14 Å. Hf(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form HfO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Hf(1)-O(10) bond length is 2.03 Å. The Hf(1)-O(12) bond length is 2.12 Å. The Hf(1)-O(2) bond length is 2.18 Å. The Hf(1)-O(3) bond length is 2.02 Å. The Hf(1)-O(6) bond length is 2.06 Å. The Hf(1)-O(7) bond length is 2.11 Å. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-42°. The Si(1)-O(1) bond length is 1.63 Å. The Si(1)-O(10) bond length is 1.66 Å. The Si(1)-O(6) bond length is 1.65 Å. The Si(1)-O(8) bond length is 1.63 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-43°. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(12) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. The P(2)-O(2) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(9) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Hf(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(3), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Sc(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Hf(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Hf(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Na(3), one Sc(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Sc(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sc(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(1) atom.

[CIF] data_Na3HfScSi(PO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.051 _cell_length_b 9.092 _cell_length_c 9.092 _cell_angle_alpha 119.866 _cell_angle_beta 119.494 _cell_angle_gamma 60.506 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3HfScSi(PO6)2 _chemical_formula_sum 'Na6 Hf2 Sc2 Si2 P4 O24' _cell_volume 533.694 _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 Hf Hf0 1 0.059 0.139 0.347 1.0 Hf Hf1 1 0.559 0.653 0.861 1.0 Na Na2 1 0.005 0.532 0.029 1.0 Na Na3 1 0.505 0.971 0.468 1.0 Na Na4 1 0.238 0.397 0.384 1.0 Na Na5 1 0.738 0.616 0.603 1.0 Na Na6 1 0.710 0.252 0.879 1.0 Na Na7 1 0.210 0.121 0.748 1.0 O O8 1 0.257 0.578 0.276 1.0 O O9 1 0.243 0.277 0.579 1.0 O O10 1 0.743 0.421 0.723 1.0 O O11 1 0.757 0.724 0.422 1.0 O O12 1 0.407 0.878 0.001 1.0 O O13 1 0.069 0.018 0.892 1.0 O O14 1 0.569 0.108 0.982 1.0 O O15 1 0.907 0.999 0.122 1.0 O O16 1 0.253 0.411 0.898 1.0 O O17 1 0.245 0.931 0.445 1.0 O O18 1 0.745 0.555 0.069 1.0 O O19 1 0.753 0.102 0.589 1.0 O O20 1 0.414 0.491 0.791 1.0 O O21 1 0.094 0.800 0.520 1.0 O O22 1 0.594 0.480 0.200 1.0 O O23 1 0.914 0.209 0.509 1.0 O O24 1 0.073 0.610 0.707 1.0 O O25 1 0.445 0.704 0.628 1.0 O O26 1 0.945 0.372 0.296 1.0 O O27 1 0.573 0.293 0.390 1.0 O O28 1 0.256 0.217 0.066 1.0 O O29 1 0.247 0.068 0.228 1.0 O O30 1 0.747 0.772 0.932 1.0 O O31 1 0.756 0.934 0.783 1.0 P P32 1 0.242 0.045 0.044 1.0 P P33 1 0.742 0.956 0.955 1.0 P P34 1 0.243 0.453 0.748 1.0 P P35 1 0.743 0.252 0.547 1.0 Sc Sc36 1 0.438 0.362 0.151 1.0 Sc Sc37 1 0.938 0.849 0.638 1.0 Si Si38 1 0.260 0.751 0.460 1.0 Si Si39 1 0.760 0.540 0.249 1.0 [/CIF]

Rb2LiNd2(WO4)4

P1

triclinic

Rb2LiNd2(WO4)4 crystallizes in the triclinic P1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(14), one O(16), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one Li(1), one O(10), one O(12), one O(15), one O(2), one O(4), one O(5), one O(6), and one O(9) atom. Li(1) is bonded in a distorted see-saw-like geometry to one Rb(2), one O(11), one O(13), one O(14), and one O(8) atom. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(15), one O(2), one O(4), one O(7), and one O(8) atom. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(16), one O(3), one O(4), one O(7), and one O(9) atom. There are four inequivalent W sites. In the first W site, W(1) is bonded to one O(11), one O(14), one O(15), one O(16), one O(5), and one O(7) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the second W site, W(2) is bonded to one O(1), one O(10), one O(12), one O(14), one O(5), and one O(8) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the third W site, W(3) is bonded to one O(11), one O(13), one O(16), one O(4), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the fourth W site, W(4) is bonded to one O(1), one O(13), one O(2), one O(3), one O(6), and one O(8) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one Nd(2), one W(2), and one W(4) atom to form distorted ORbNdW2 tetrahedra that share an edgeedge with one O(8)LiNdW2 trigonal pyramid and an edgeedge with one O(6)Rb2W2 trigonal pyramid. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Rb(2), one Nd(1), and one W(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Nd(2), and one W(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Rb(2), one Nd(1), one Nd(2), and one W(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Rb(2), one W(1), and one W(2) atom. In the sixth O site, O(6) is bonded to one Rb(1), one Rb(2), one W(3), and one W(4) atom to form distorted ORb2W2 trigonal pyramids that share a cornercorner with one O(8)LiNdW2 trigonal pyramid and an edgeedge with one O(1)RbNdW2 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Rb(1), one Nd(1), one Nd(2), and one W(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Nd(1), one W(2), and one W(4) atom to form distorted OLiNdW2 trigonal pyramids that share a cornercorner with one O(6)Rb2W2 trigonal pyramid and an edgeedge with one O(1)RbNdW2 tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one Nd(2), and one W(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one Nd(2), and one W(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nd(1), one W(1), and one W(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Rb(2), one Nd(1), and one W(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Rb(1), one Li(1), one W(3), and one W(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Rb(1), one Li(1), one W(1), and one W(2) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Rb(2), one Nd(1), and one W(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Rb(1), one Nd(2), one W(1), and one W(3) atom.

Rb2LiNd2(WO4)4 crystallizes in the triclinic P1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(14), one O(16), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. The Rb(1)-O(1) bond length is 3.04 Å. The Rb(1)-O(10) bond length is 3.06 Å. The Rb(1)-O(13) bond length is 2.99 Å. The Rb(1)-O(14) bond length is 3.20 Å. The Rb(1)-O(16) bond length is 3.18 Å. The Rb(1)-O(3) bond length is 2.98 Å. The Rb(1)-O(5) bond length is 3.15 Å. The Rb(1)-O(6) bond length is 3.02 Å. The Rb(1)-O(7) bond length is 3.20 Å. The Rb(1)-O(9) bond length is 2.93 Å. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one Li(1), one O(10), one O(12), one O(15), one O(2), one O(4), one O(5), one O(6), and one O(9) atom. The Rb(2)-Li(1) bond length is 2.66 Å. The Rb(2)-O(10) bond length is 3.10 Å. The Rb(2)-O(12) bond length is 3.00 Å. The Rb(2)-O(15) bond length is 2.75 Å. The Rb(2)-O(2) bond length is 2.73 Å. The Rb(2)-O(4) bond length is 3.05 Å. The Rb(2)-O(5) bond length is 2.94 Å. The Rb(2)-O(6) bond length is 2.84 Å. The Rb(2)-O(9) bond length is 3.14 Å. Li(1) is bonded in a distorted see-saw-like geometry to one Rb(2), one O(11), one O(13), one O(14), and one O(8) atom. The Li(1)-O(11) bond length is 2.06 Å. The Li(1)-O(13) bond length is 1.82 Å. The Li(1)-O(14) bond length is 1.85 Å. The Li(1)-O(8) bond length is 2.20 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(15), one O(2), one O(4), one O(7), and one O(8) atom. The Nd(1)-O(11) bond length is 2.41 Å. The Nd(1)-O(12) bond length is 2.46 Å. The Nd(1)-O(15) bond length is 2.41 Å. The Nd(1)-O(2) bond length is 2.37 Å. The Nd(1)-O(4) bond length is 2.43 Å. The Nd(1)-O(7) bond length is 2.73 Å. The Nd(1)-O(8) bond length is 2.50 Å. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(16), one O(3), one O(4), one O(7), and one O(9) atom. The Nd(2)-O(1) bond length is 2.47 Å. The Nd(2)-O(10) bond length is 2.40 Å. The Nd(2)-O(16) bond length is 2.38 Å. The Nd(2)-O(3) bond length is 2.42 Å. The Nd(2)-O(4) bond length is 2.65 Å. The Nd(2)-O(7) bond length is 2.46 Å. The Nd(2)-O(9) bond length is 2.36 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded to one O(11), one O(14), one O(15), one O(16), one O(5), and one O(7) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. The W(1)-O(11) bond length is 2.11 Å. The W(1)-O(14) bond length is 2.09 Å. The W(1)-O(15) bond length is 1.84 Å. The W(1)-O(16) bond length is 1.98 Å. The W(1)-O(5) bond length is 1.92 Å. The W(1)-O(7) bond length is 1.88 Å. In the second W site, W(2) is bonded to one O(1), one O(10), one O(12), one O(14), one O(5), and one O(8) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. The W(2)-O(1) bond length is 2.09 Å. The W(2)-O(10) bond length is 1.84 Å. The W(2)-O(12) bond length is 1.84 Å. The W(2)-O(14) bond length is 1.95 Å. The W(2)-O(5) bond length is 2.05 Å. The W(2)-O(8) bond length is 2.08 Å. In the third W site, W(3) is bonded to one O(11), one O(13), one O(16), one O(4), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. The W(3)-O(11) bond length is 2.12 Å. The W(3)-O(13) bond length is 2.04 Å. The W(3)-O(16) bond length is 2.16 Å. The W(3)-O(4) bond length is 1.92 Å. The W(3)-O(6) bond length is 2.07 Å. The W(3)-O(9) bond length is 1.86 Å. In the fourth W site, W(4) is bonded to one O(1), one O(13), one O(2), one O(3), one O(6), and one O(8) atom to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. The W(4)-O(1) bond length is 2.08 Å. The W(4)-O(13) bond length is 1.99 Å. The W(4)-O(2) bond length is 1.85 Å. The W(4)-O(3) bond length is 1.85 Å. The W(4)-O(6) bond length is 1.92 Å. The W(4)-O(8) bond length is 2.17 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Rb(1), one Nd(2), one W(2), and one W(4) atom to form distorted ORbNdW2 tetrahedra that share an edgeedge with one O(8)LiNdW2 trigonal pyramid and an edgeedge with one O(6)Rb2W2 trigonal pyramid. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Rb(2), one Nd(1), and one W(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Nd(2), and one W(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Rb(2), one Nd(1), one Nd(2), and one W(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Rb(2), one W(1), and one W(2) atom. In the sixth O site, O(6) is bonded to one Rb(1), one Rb(2), one W(3), and one W(4) atom to form distorted ORb2W2 trigonal pyramids that share a cornercorner with one O(8)LiNdW2 trigonal pyramid and an edgeedge with one O(1)RbNdW2 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Rb(1), one Nd(1), one Nd(2), and one W(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Nd(1), one W(2), and one W(4) atom to form distorted OLiNdW2 trigonal pyramids that share a cornercorner with one O(6)Rb2W2 trigonal pyramid and an edgeedge with one O(1)RbNdW2 tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one Nd(2), and one W(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(2), one Nd(2), and one W(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nd(1), one W(1), and one W(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Rb(2), one Nd(1), and one W(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Rb(1), one Li(1), one W(3), and one W(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Rb(1), one Li(1), one W(1), and one W(2) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Rb(2), one Nd(1), and one W(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Rb(1), one Nd(2), one W(1), and one W(3) atom.

[CIF] data_Rb2LiNd2(WO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.690 _cell_length_b 8.092 _cell_length_c 7.591 _cell_angle_alpha 62.712 _cell_angle_beta 63.039 _cell_angle_gamma 89.686 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiNd2(WO4)4 _chemical_formula_sum 'Rb2 Li1 Nd2 W4 O16' _cell_volume 361.754 _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 Rb Rb0 1 0.794 0.200 0.746 1.0 Rb Rb1 1 0.154 0.876 0.241 1.0 Li Li2 1 0.364 0.613 0.249 1.0 Nd Nd3 1 0.250 0.788 0.737 1.0 Nd Nd4 1 0.757 0.209 0.257 1.0 W W5 1 0.690 0.690 0.794 1.0 W W6 1 0.707 0.681 0.294 1.0 W W7 1 0.312 0.293 0.203 1.0 W W8 1 0.297 0.311 0.703 1.0 O O9 1 0.600 0.384 0.457 1.0 O O10 1 0.248 0.053 0.794 1.0 O O11 1 0.049 0.338 0.877 1.0 O O12 1 0.393 0.070 0.355 1.0 O O13 1 0.743 0.623 0.566 1.0 O O14 1 0.378 0.266 0.923 1.0 O O15 1 0.629 0.918 0.636 1.0 O O16 1 0.399 0.621 0.517 1.0 O O17 1 0.039 0.227 0.302 1.0 O O18 1 0.768 0.936 0.207 1.0 O O19 1 0.372 0.592 0.985 1.0 O O20 1 0.956 0.654 0.126 1.0 O O21 1 0.242 0.358 0.454 1.0 O O22 1 0.635 0.742 0.059 1.0 O O23 1 0.958 0.765 0.698 1.0 O O24 1 0.632 0.417 0.025 1.0 [/CIF]

NpGe3

Pm-3m

cubic

NpGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Np(1) is bonded to twelve equivalent Ge(1) atoms to form a mixture of face and corner-sharing NpGe12 cuboctahedra. Ge(1) is bonded in a distorted square co-planar geometry to four equivalent Np(1) atoms.

NpGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Np(1) is bonded to twelve equivalent Ge(1) atoms to form a mixture of face and corner-sharing NpGe12 cuboctahedra. All Np(1)-Ge(1) bond lengths are 3.00 Å. Ge(1) is bonded in a distorted square co-planar geometry to four equivalent Np(1) atoms.

[CIF] data_NpGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.244 _cell_length_b 4.244 _cell_length_c 4.244 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpGe3 _chemical_formula_sum 'Np1 Ge3' _cell_volume 76.464 _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 Np Np0 1 0.000 0.000 0.000 1.0 Ge Ge1 1 0.500 0.000 0.500 1.0 Ge Ge2 1 0.000 0.500 0.500 1.0 Ge Ge3 1 0.500 0.500 0.000 1.0 [/CIF]

Fe5OF11

P1

triclinic

Fe5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, and a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-64°. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the third Fe site, Fe(3) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share a cornercorner with one Fe(5)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(4)OF5 octahedra, and a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(10), one F(11), one F(2), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. In the fifth Fe site, Fe(5) is bonded to one F(1), one F(11), one F(2), one F(5), one F(6), and one F(8) atom to form FeF6 octahedra that share a cornercorner with one Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom.

Fe5OF11 crystallizes in the triclinic P1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), and one F(9) atom to form FeOF5 octahedra that share corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, corners with three equivalent Fe(4)OF5 octahedra, and a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-64°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-F(10) bond length is 2.16 Å. The Fe(1)-F(3) bond length is 2.26 Å. The Fe(1)-F(4) bond length is 2.24 Å. The Fe(1)-F(7) bond length is 2.08 Å. The Fe(1)-F(9) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and an edgeedge with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. The Fe(2)-F(1) bond length is 1.99 Å. The Fe(2)-F(4) bond length is 1.98 Å. The Fe(2)-F(5) bond length is 1.95 Å. The Fe(2)-F(7) bond length is 2.07 Å. The Fe(2)-F(8) bond length is 1.97 Å. The Fe(2)-F(9) bond length is 1.91 Å. In the third Fe site, Fe(3) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form distorted FeOF5 octahedra that share a cornercorner with one Fe(5)F6 octahedra, corners with two equivalent Fe(1)OF5 octahedra, an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Fe(4)OF5 octahedra, and a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-F(10) bond length is 2.02 Å. The Fe(3)-F(3) bond length is 2.29 Å. The Fe(3)-F(4) bond length is 2.17 Å. The Fe(3)-F(6) bond length is 2.19 Å. The Fe(3)-F(7) bond length is 2.16 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one F(10), one F(11), one F(2), one F(3), and one F(6) atom to form FeOF5 octahedra that share corners with three equivalent Fe(5)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-42°. The Fe(4)-O(1) bond length is 1.85 Å. The Fe(4)-F(10) bond length is 2.15 Å. The Fe(4)-F(11) bond length is 2.03 Å. The Fe(4)-F(2) bond length is 1.97 Å. The Fe(4)-F(3) bond length is 1.95 Å. The Fe(4)-F(6) bond length is 2.15 Å. In the fifth Fe site, Fe(5) is bonded to one F(1), one F(11), one F(2), one F(5), one F(6), and one F(8) atom to form FeF6 octahedra that share a cornercorner with one Fe(3)OF5 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with three equivalent Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-57°. The Fe(5)-F(1) bond length is 1.96 Å. The Fe(5)-F(11) bond length is 1.95 Å. The Fe(5)-F(2) bond length is 1.96 Å. The Fe(5)-F(5) bond length is 1.98 Å. The Fe(5)-F(6) bond length is 2.03 Å. The Fe(5)-F(8) bond length is 1.98 Å. O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(5) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(5) atom.

[CIF] data_Fe5OF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.217 _cell_length_b 5.547 _cell_length_c 9.185 _cell_angle_alpha 73.446 _cell_angle_beta 90.381 _cell_angle_gamma 116.822 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe5OF11 _chemical_formula_sum 'Fe5 O1 F11' _cell_volume 225.053 _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 0.819 0.581 0.398 1.0 Fe Fe1 1 0.531 0.066 0.139 1.0 Fe Fe2 1 0.502 0.986 0.500 1.0 Fe Fe3 1 0.035 0.090 0.663 1.0 Fe Fe4 1 0.269 0.562 0.913 1.0 O O5 1 0.919 0.264 0.492 1.0 F F6 1 0.957 0.309 0.086 1.0 F F7 1 0.037 0.319 0.793 1.0 F F8 1 0.453 0.305 0.594 1.0 F F9 1 0.533 0.281 0.278 1.0 F F10 1 0.469 0.326 0.968 1.0 F F11 1 0.581 0.793 0.727 1.0 F F12 1 0.594 0.814 0.335 1.0 F F13 1 0.525 0.810 0.026 1.0 F F14 1 0.123 0.831 0.203 1.0 F F15 1 0.067 0.821 0.544 1.0 F F16 1 0.098 0.817 0.842 1.0 [/CIF]

K3Sm(PO4)2

P2_1/m

monoclinic

K3Sm(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one O(3), one O(6), two equivalent O(2), two equivalent O(5), and three equivalent O(1) atoms. In the second K site, K(2) is bonded in a 11-coordinate geometry to one O(1), one O(4), two equivalent O(2), three equivalent O(3), and four equivalent O(5) atoms. In the third K site, K(3) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(5), three equivalent O(6), and four equivalent O(2) atoms. Sm(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(5) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(1), 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 distorted single-bond geometry to one K(2), one K(3), three equivalent K(1), and one P(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), one Sm(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), one Sm(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(2), one Sm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one K(1), one K(3), two equivalent K(2), one Sm(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(3), one Sm(1), and one P(2) atom.

K3Sm(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one O(3), one O(6), two equivalent O(2), two equivalent O(5), and three equivalent O(1) atoms. The K(1)-O(3) bond length is 2.70 Å. The K(1)-O(6) bond length is 2.69 Å. Both K(1)-O(2) bond lengths are 2.97 Å. Both K(1)-O(5) bond lengths are 2.87 Å. There is one shorter (2.81 Å) and two longer (2.97 Å) K(1)-O(1) bond lengths. In the second K site, K(2) is bonded in a 11-coordinate geometry to one O(1), one O(4), two equivalent O(2), three equivalent O(3), and four equivalent O(5) atoms. The K(2)-O(1) bond length is 2.95 Å. The K(2)-O(4) bond length is 2.63 Å. Both K(2)-O(2) bond lengths are 3.10 Å. There are two shorter (2.88 Å) and one longer (3.07 Å) K(2)-O(3) bond length. There are two shorter (2.94 Å) and two longer (3.18 Å) K(2)-O(5) bond lengths. In the third K site, K(3) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(5), three equivalent O(6), and four equivalent O(2) atoms. The K(3)-O(1) bond length is 2.67 Å. Both K(3)-O(5) bond lengths are 2.79 Å. There are two shorter (2.82 Å) and one longer (3.13 Å) K(3)-O(6) bond length. There are two shorter (2.80 Å) and two longer (3.02 Å) K(3)-O(2) bond lengths. Sm(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. The Sm(1)-O(3) bond length is 2.51 Å. The Sm(1)-O(4) bond length is 2.45 Å. The Sm(1)-O(6) bond length is 2.46 Å. Both Sm(1)-O(2) bond lengths are 2.31 Å. Both Sm(1)-O(5) bond lengths are 2.42 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(5) atoms. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.54 Å. Both P(1)-O(5) bond lengths are 1.54 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(1), one O(6), and two equivalent O(2) atoms. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.54 Å. Both P(2)-O(2) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), one K(3), three equivalent K(1), and one P(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), one Sm(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), one Sm(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(2), one Sm(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one K(1), one K(3), two equivalent K(2), one Sm(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(3), one Sm(1), and one P(2) atom.

[CIF] data_K3Sm(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.631 _cell_length_b 7.399 _cell_length_c 9.468 _cell_angle_alpha 89.247 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Sm(PO4)2 _chemical_formula_sum 'K6 Sm2 P4 O16' _cell_volume 394.459 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.493 0.191 1.0 K K1 1 0.750 0.507 0.809 1.0 K K2 1 0.250 0.636 0.592 1.0 K K3 1 0.750 0.364 0.408 1.0 K K4 1 0.750 0.798 0.083 1.0 K K5 1 0.250 0.202 0.917 1.0 Sm Sm6 1 0.250 0.993 0.291 1.0 Sm Sm7 1 0.750 0.007 0.709 1.0 P P8 1 0.750 0.808 0.426 1.0 P P9 1 0.750 0.233 0.087 1.0 P P10 1 0.250 0.767 0.913 1.0 P P11 1 0.250 0.192 0.574 1.0 O O12 1 0.750 0.438 0.101 1.0 O O13 1 0.473 0.846 0.839 1.0 O O14 1 0.973 0.154 0.161 1.0 O O15 1 0.527 0.154 0.161 1.0 O O16 1 0.750 0.717 0.574 1.0 O O17 1 0.250 0.283 0.426 1.0 O O18 1 0.750 0.013 0.450 1.0 O O19 1 0.250 0.987 0.550 1.0 O O20 1 0.027 0.248 0.657 1.0 O O21 1 0.527 0.752 0.343 1.0 O O22 1 0.973 0.752 0.343 1.0 O O23 1 0.473 0.248 0.657 1.0 O O24 1 0.250 0.823 0.069 1.0 O O25 1 0.750 0.177 0.931 1.0 O O26 1 0.250 0.562 0.899 1.0 O O27 1 0.027 0.846 0.839 1.0 [/CIF]

Li3MnSiCO7

P2_1/m

monoclinic

Li3MnSiCO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Si(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Mn(1) and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Mn(1), and one Si(1) atom to form OLi2MnSi tetrahedra that share corners with four equivalent O(5)Li2MnSi trigonal pyramids, corners with six equivalent O(6)Li2MnSi trigonal pyramids, and an edgeedge with one O(1)Li3C tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(1), and one Si(1) atom to form distorted OLi2MnSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2MnSi tetrahedra, corners with two equivalent O(6)Li2MnSi trigonal pyramids, and edges with two equivalent O(6)Li2MnSi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one Si(1) atom to form distorted OLi2MnSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2MnSi tetrahedra, a cornercorner with one O(5)Li2MnSi trigonal pyramid, a cornercorner with one O(6)Li2MnSi trigonal pyramid, an edgeedge with one O(5)Li2MnSi trigonal pyramid, and an edgeedge with one O(6)Li2MnSi trigonal pyramid.

Li3MnSiCO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 1.91 Å. Both Li(1)-O(6) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. The Li(2)-O(1) 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 2.07 Å. The Li(2)-O(6) bond length is 2.11 Å. Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Mn(1)-O(2) bond length is 2.49 Å. The Mn(1)-O(3) bond length is 2.03 Å. The Mn(1)-O(4) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.00 Å. Both Mn(1)-O(6) bond lengths are 1.93 Å. Si(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. The Si(1)-O(4) bond length is 1.64 Å. The Si(1)-O(5) bond length is 1.64 Å. Both Si(1)-O(6) bond lengths are 1.66 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.32 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Mn(1) and one C(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Mn(1), and one Si(1) atom to form OLi2MnSi tetrahedra that share corners with four equivalent O(5)Li2MnSi trigonal pyramids, corners with six equivalent O(6)Li2MnSi trigonal pyramids, and an edgeedge with one O(1)Li3C tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(1), and one Si(1) atom to form distorted OLi2MnSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with four equivalent O(4)Li2MnSi tetrahedra, corners with two equivalent O(6)Li2MnSi trigonal pyramids, and edges with two equivalent O(6)Li2MnSi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one Si(1) atom to form distorted OLi2MnSi trigonal pyramids that share corners with two equivalent O(1)Li3C tetrahedra, corners with three equivalent O(4)Li2MnSi tetrahedra, a cornercorner with one O(5)Li2MnSi trigonal pyramid, a cornercorner with one O(6)Li2MnSi trigonal pyramid, an edgeedge with one O(5)Li2MnSi trigonal pyramid, and an edgeedge with one O(6)Li2MnSi trigonal pyramid.

[CIF] data_Li3MnSiCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.064 _cell_length_b 8.545 _cell_length_c 6.317 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 86.563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MnSiCO7 _chemical_formula_sum 'Li6 Mn2 Si2 C2 O14' _cell_volume 272.868 _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 0.757 0.116 0.250 1.0 Li Li1 1 0.243 0.884 0.750 1.0 Li Li2 1 0.243 0.283 0.034 1.0 Li Li3 1 0.243 0.283 0.466 1.0 Li Li4 1 0.757 0.717 0.534 1.0 Li Li5 1 0.757 0.717 0.966 1.0 Mn Mn6 1 0.195 0.669 0.250 1.0 Mn Mn7 1 0.805 0.331 0.750 1.0 Si Si8 1 0.713 0.425 0.250 1.0 Si Si9 1 0.287 0.575 0.750 1.0 C C10 1 0.730 0.028 0.750 1.0 C C11 1 0.270 0.972 0.250 1.0 O O12 1 0.361 0.111 0.250 1.0 O O13 1 0.639 0.889 0.750 1.0 O O14 1 0.978 0.052 0.750 1.0 O O15 1 0.022 0.948 0.250 1.0 O O16 1 0.560 0.151 0.750 1.0 O O17 1 0.441 0.849 0.250 1.0 O O18 1 0.389 0.441 0.250 1.0 O O19 1 0.611 0.559 0.750 1.0 O O20 1 0.175 0.399 0.750 1.0 O O21 1 0.825 0.601 0.250 1.0 O O22 1 0.828 0.312 0.053 1.0 O O23 1 0.828 0.312 0.447 1.0 O O24 1 0.172 0.688 0.553 1.0 O O25 1 0.172 0.688 0.947 1.0 [/CIF]

SbNbO4

Pna2_1

orthorhombic

SbNbO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Sb(1)O5 square pyramids, and an edgeedge with one Sb(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 29-53°. Sb(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted SbO5 square pyramids that share corners with four equivalent Nb(1)O6 octahedra, an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Sb(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 43-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Sb(1) atom.

SbNbO4 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Sb(1)O5 square pyramids, and an edgeedge with one Sb(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 29-53°. The Nb(1)-O(2) bond length is 2.15 Å. The Nb(1)-O(3) bond length is 1.96 Å. There is one shorter (1.86 Å) and one longer (2.10 Å) Nb(1)-O(1) bond length. There is one shorter (1.92 Å) and one longer (2.15 Å) Nb(1)-O(4) bond length. Sb(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted SbO5 square pyramids that share corners with four equivalent Nb(1)O6 octahedra, an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Sb(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 43-57°. The Sb(1)-O(4) bond length is 2.49 Å. There is one shorter (2.02 Å) and one longer (2.10 Å) Sb(1)-O(2) bond length. There is one shorter (2.04 Å) and one longer (2.43 Å) Sb(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Sb(1) atom.

[CIF] data_NbSbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.959 _cell_length_b 5.579 _cell_length_c 11.903 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbO4 _chemical_formula_sum 'Nb4 Sb4 O16' _cell_volume 329.266 _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 Nb Nb0 1 0.514 0.607 0.498 1.0 Nb Nb1 1 0.486 0.393 0.998 1.0 Nb Nb2 1 0.986 0.107 0.498 1.0 Nb Nb3 1 0.014 0.893 0.998 1.0 Sb Sb4 1 0.452 0.960 0.745 1.0 Sb Sb5 1 0.548 0.040 0.245 1.0 Sb Sb6 1 0.048 0.460 0.745 1.0 Sb Sb7 1 0.952 0.540 0.245 1.0 O O8 1 0.212 0.855 0.458 1.0 O O9 1 0.788 0.145 0.958 1.0 O O10 1 0.288 0.355 0.458 1.0 O O11 1 0.712 0.645 0.958 1.0 O O12 1 0.334 0.646 0.661 1.0 O O13 1 0.666 0.354 0.161 1.0 O O14 1 0.166 0.146 0.661 1.0 O O15 1 0.834 0.854 0.161 1.0 O O16 1 0.167 0.819 0.850 1.0 O O17 1 0.833 0.181 0.350 1.0 O O18 1 0.333 0.319 0.850 1.0 O O19 1 0.667 0.681 0.350 1.0 O O20 1 0.194 0.571 0.062 1.0 O O21 1 0.806 0.429 0.562 1.0 O O22 1 0.306 0.071 0.062 1.0 O O23 1 0.694 0.929 0.562 1.0 [/CIF]

KEuZrFeO6

F-43m

cubic

KEuZrFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Eu(1), one Zr(1), and one Fe(1) atom.

KEuZrFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.83 Å. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.83 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zr(1)-O(1) bond lengths are 2.07 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(1)-O(1) bond lengths are 1.93 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Eu(1), one Zr(1), and one Fe(1) atom.

[CIF] data_KEuZrFeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.664 _cell_length_b 5.664 _cell_length_c 5.664 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEuZrFeO6 _chemical_formula_sum 'K1 Eu1 Zr1 Fe1 O6' _cell_volume 128.511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.250 0.250 1.0 Eu Eu1 1 0.750 0.750 0.750 1.0 Zr Zr2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 O O4 1 0.759 0.241 0.241 1.0 O O5 1 0.241 0.759 0.759 1.0 O O6 1 0.759 0.241 0.759 1.0 O O7 1 0.241 0.759 0.241 1.0 O O8 1 0.759 0.759 0.241 1.0 O O9 1 0.241 0.241 0.759 1.0 [/CIF]

Sr2Cu2AlSnO7

P1

triclinic

Sr2Cu2AlSnO7 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(7), two equivalent O(11), and two equivalent O(13) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(8), two equivalent O(12), and two equivalent O(14) atoms. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to one O(2), one O(5), one O(9), two equivalent O(11), and two equivalent O(13) atoms. In the fourth Sr site, Sr(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(6), two equivalent O(12), and two equivalent O(14) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(13), one O(3), one O(5), one O(7), and one O(9) atom to form distorted CuO5 square pyramids that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(14), one O(4), one O(6), and one O(8) atom. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(11), one O(3), one O(5), one O(7), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form distorted CuO5 square pyramids that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and corners with two equivalent Cu(4)O5 square pyramids. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and corners with two equivalent Cu(4)O5 square pyramids. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a trigonal pyramidal geometry to one O(1), one O(11), one O(14), and one O(2) atom. In the second Sn site, Sn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(13), and one O(2) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sr(1), one Sr(4), one Sn(1), and one Sn(2) atom. In the second O site, O(2) is bonded to one Sr(2), one Sr(3), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing OSr2Sn2 tetrahedra. The corner-sharing octahedral tilt angles are 88°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(1), one Cu(3), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Cu(2), one Cu(4), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(3), one Cu(1), one Cu(3), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(4), one Cu(2), one Cu(4), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(1), one Cu(3), and one Al(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(2), one Cu(2), one Cu(4), and one Al(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(3), one Cu(1), one Cu(3), and one Al(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(4), one Cu(2), one Cu(4), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Cu(3), and one Sn(1) atom. In the twelfth O site, O(12) is bonded to two equivalent Sr(2), two equivalent Sr(4), one Cu(4), and one Sn(2) atom to form distorted OSr4CuSn octahedra that share a cornercorner with one O(13)Sr4CuSn octahedra, corners with four equivalent O(12)Sr4CuSn octahedra, a cornercorner with one O(2)Sr2Sn2 tetrahedra, and an edgeedge with one O(2)Sr2Sn2 tetrahedra. The corner-sharing octahedral tilt angles range from 11-22°. In the thirteenth O site, O(13) is bonded to two equivalent Sr(1), two equivalent Sr(3), one Cu(1), and one Sn(2) atom to form distorted OSr4CuSn octahedra that share a cornercorner with one O(12)Sr4CuSn octahedra, corners with four equivalent O(13)Sr4CuSn octahedra, a cornercorner with one O(2)Sr2Sn2 tetrahedra, and an edgeedge with one O(2)Sr2Sn2 tetrahedra. The corner-sharing octahedral tilt angles range from 11-22°. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent Sr(4), one Cu(2), and one Sn(1) atom.

Sr2Cu2AlSnO7 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(7), two equivalent O(11), and two equivalent O(13) atoms. The Sr(1)-O(1) bond length is 2.71 Å. The Sr(1)-O(3) bond length is 2.48 Å. The Sr(1)-O(7) bond length is 2.50 Å. There is one shorter (2.63 Å) and one longer (2.93 Å) Sr(1)-O(11) bond length. There is one shorter (2.72 Å) and one longer (2.74 Å) Sr(1)-O(13) bond length. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(2), one O(4), one O(8), two equivalent O(12), and two equivalent O(14) atoms. The Sr(2)-O(2) bond length is 2.71 Å. The Sr(2)-O(4) bond length is 2.51 Å. The Sr(2)-O(8) bond length is 2.49 Å. There is one shorter (2.67 Å) and one longer (2.84 Å) Sr(2)-O(12) bond length. There is one shorter (2.71 Å) and one longer (2.81 Å) Sr(2)-O(14) bond length. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to one O(2), one O(5), one O(9), two equivalent O(11), and two equivalent O(13) atoms. The Sr(3)-O(2) bond length is 2.71 Å. The Sr(3)-O(5) bond length is 2.49 Å. The Sr(3)-O(9) bond length is 2.49 Å. There is one shorter (2.70 Å) and one longer (2.83 Å) Sr(3)-O(11) bond length. There is one shorter (2.67 Å) and one longer (2.83 Å) Sr(3)-O(13) bond length. In the fourth Sr site, Sr(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(6), two equivalent O(12), and two equivalent O(14) atoms. The Sr(4)-O(1) bond length is 2.71 Å. The Sr(4)-O(10) bond length is 2.49 Å. The Sr(4)-O(6) bond length is 2.50 Å. There is one shorter (2.72 Å) and one longer (2.74 Å) Sr(4)-O(12) bond length. There is one shorter (2.61 Å) and one longer (2.96 Å) Sr(4)-O(14) bond length. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(13), one O(3), one O(5), one O(7), and one O(9) atom to form distorted CuO5 square pyramids that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The Cu(1)-O(13) bond length is 2.50 Å. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(5) bond length is 1.99 Å. The Cu(1)-O(7) bond length is 2.00 Å. The Cu(1)-O(9) bond length is 2.01 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(14), one O(4), one O(6), and one O(8) atom. The Cu(2)-O(10) bond length is 1.98 Å. The Cu(2)-O(14) bond length is 2.73 Å. The Cu(2)-O(4) bond length is 1.97 Å. The Cu(2)-O(6) bond length is 2.00 Å. The Cu(2)-O(8) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(11), one O(3), one O(5), one O(7), and one O(9) atom. The Cu(3)-O(11) bond length is 2.71 Å. The Cu(3)-O(3) bond length is 1.98 Å. The Cu(3)-O(5) bond length is 1.97 Å. The Cu(3)-O(7) bond length is 1.99 Å. The Cu(3)-O(9) bond length is 1.97 Å. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(12), one O(4), one O(6), and one O(8) atom to form distorted CuO5 square pyramids that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The Cu(4)-O(10) bond length is 1.99 Å. The Cu(4)-O(12) bond length is 2.52 Å. The Cu(4)-O(4) bond length is 2.01 Å. The Cu(4)-O(6) bond length is 2.01 Å. The Cu(4)-O(8) bond length is 1.99 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and corners with two equivalent Cu(4)O5 square pyramids. The Al(1)-O(10) bond length is 1.84 Å. The Al(1)-O(5) bond length is 1.83 Å. The Al(1)-O(6) bond length is 1.84 Å. The Al(1)-O(9) bond length is 1.84 Å. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form distorted AlO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids and corners with two equivalent Cu(4)O5 square pyramids. The Al(2)-O(3) bond length is 1.83 Å. The Al(2)-O(4) bond length is 1.84 Å. The Al(2)-O(7) bond length is 1.84 Å. The Al(2)-O(8) bond length is 1.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a trigonal pyramidal geometry to one O(1), one O(11), one O(14), and one O(2) atom. The Sn(1)-O(1) bond length is 2.07 Å. The Sn(1)-O(11) bond length is 2.02 Å. The Sn(1)-O(14) bond length is 2.02 Å. The Sn(1)-O(2) bond length is 2.07 Å. In the second Sn site, Sn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(13), and one O(2) atom. The Sn(2)-O(1) bond length is 2.12 Å. The Sn(2)-O(12) bond length is 2.11 Å. The Sn(2)-O(13) bond length is 2.11 Å. The Sn(2)-O(2) bond length is 2.12 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sr(1), one Sr(4), one Sn(1), and one Sn(2) atom. In the second O site, O(2) is bonded to one Sr(2), one Sr(3), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing OSr2Sn2 tetrahedra. The corner-sharing octahedral tilt angles are 88°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(1), one Cu(3), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Cu(2), one Cu(4), and one Al(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(3), one Cu(1), one Cu(3), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(4), one Cu(2), one Cu(4), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(1), one Cu(3), and one Al(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(2), one Cu(2), one Cu(4), and one Al(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(3), one Cu(1), one Cu(3), and one Al(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(4), one Cu(2), one Cu(4), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Cu(3), and one Sn(1) atom. In the twelfth O site, O(12) is bonded to two equivalent Sr(2), two equivalent Sr(4), one Cu(4), and one Sn(2) atom to form distorted OSr4CuSn octahedra that share a cornercorner with one O(13)Sr4CuSn octahedra, corners with four equivalent O(12)Sr4CuSn octahedra, a cornercorner with one O(2)Sr2Sn2 tetrahedra, and an edgeedge with one O(2)Sr2Sn2 tetrahedra. The corner-sharing octahedral tilt angles range from 11-22°. In the thirteenth O site, O(13) is bonded to two equivalent Sr(1), two equivalent Sr(3), one Cu(1), and one Sn(2) atom to form distorted OSr4CuSn octahedra that share a cornercorner with one O(12)Sr4CuSn octahedra, corners with four equivalent O(13)Sr4CuSn octahedra, a cornercorner with one O(2)Sr2Sn2 tetrahedra, and an edgeedge with one O(2)Sr2Sn2 tetrahedra. The corner-sharing octahedral tilt angles range from 11-22°. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent Sr(4), one Cu(2), and one Sn(1) atom.

[CIF] data_Sr2AlCu2SnO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.366 _cell_length_b 5.408 _cell_length_c 12.521 _cell_angle_alpha 102.396 _cell_angle_beta 102.333 _cell_angle_gamma 90.317 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2AlCu2SnO7 _chemical_formula_sum 'Sr4 Al2 Cu4 Sn2 O14' _cell_volume 346.179 _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 0.340 0.359 0.720 1.0 Sr Sr1 1 0.618 0.647 0.282 1.0 Sr Sr2 1 0.842 0.865 0.719 1.0 Sr Sr3 1 0.114 0.135 0.281 1.0 Al Al4 1 0.985 0.992 0.000 1.0 Al Al5 1 0.489 0.508 0.001 1.0 Cu Cu6 1 0.931 0.442 0.887 1.0 Cu Cu7 1 0.034 0.550 0.108 1.0 Cu Cu8 1 0.433 0.950 0.892 1.0 Cu Cu9 1 0.535 0.059 0.114 1.0 Sn Sn10 1 0.267 0.709 0.501 1.0 Sn Sn11 1 0.754 0.267 0.501 1.0 O O12 1 0.142 0.347 0.501 1.0 O O13 1 0.646 0.644 0.501 1.0 O O14 1 0.262 0.274 0.897 1.0 O O15 1 0.352 0.728 0.104 1.0 O O16 1 0.759 0.123 0.897 1.0 O O17 1 0.853 0.869 0.104 1.0 O O18 1 0.611 0.628 0.894 1.0 O O19 1 0.708 0.381 0.108 1.0 O O20 1 0.111 0.773 0.893 1.0 O O21 1 0.205 0.226 0.107 1.0 O O22 1 0.303 0.861 0.666 1.0 O O23 1 0.638 0.152 0.325 1.0 O O24 1 0.816 0.329 0.677 1.0 O O25 1 0.136 0.696 0.336 1.0 [/CIF]

YbEuCuS3

Cmcm

orthorhombic

YbEuCuS3 crystallizes in the orthorhombic Cmcm space group. Yb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form YbS6 octahedra that share corners with two equivalent Yb(1)S6 octahedra, edges with two equivalent Yb(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Eu(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Yb(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Yb(1), two equivalent Eu(1), and one Cu(1) atom. In the second S site, S(2) is bonded to two equivalent Yb(1), two equivalent Eu(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SYb2Eu2Cu2 octahedra. The corner-sharing octahedra are not tilted.

YbEuCuS3 crystallizes in the orthorhombic Cmcm space group. Yb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form YbS6 octahedra that share corners with two equivalent Yb(1)S6 octahedra, edges with two equivalent Yb(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Both Yb(1)-S(2) bond lengths are 2.74 Å. All Yb(1)-S(1) bond lengths are 2.80 Å. Eu(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. Both Eu(1)-S(2) bond lengths are 2.90 Å. All Eu(1)-S(1) bond lengths are 2.94 Å. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Yb(1)S6 octahedra. Both Cu(1)-S(1) bond lengths are 2.31 Å. Both Cu(1)-S(2) bond lengths are 2.35 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Yb(1), two equivalent Eu(1), and one Cu(1) atom. In the second S site, S(2) is bonded to two equivalent Yb(1), two equivalent Eu(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SYb2Eu2Cu2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_YbEuCuS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.593 _cell_length_b 6.593 _cell_length_c 10.277 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 145.794 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbEuCuS3 _chemical_formula_sum 'Yb2 Eu2 Cu2 S6' _cell_volume 251.101 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Yb Yb1 1 0.000 0.000 0.500 1.0 Eu Eu2 1 0.252 0.748 0.250 1.0 Eu Eu3 1 0.748 0.252 0.750 1.0 Cu Cu4 1 0.529 0.471 0.250 1.0 Cu Cu5 1 0.471 0.529 0.750 1.0 S S6 1 0.647 0.353 0.079 1.0 S S7 1 0.353 0.647 0.921 1.0 S S8 1 0.353 0.647 0.579 1.0 S S9 1 0.647 0.353 0.421 1.0 S S10 1 0.924 0.076 0.250 1.0 S S11 1 0.076 0.924 0.750 1.0 [/CIF]

DyZn12

I4/mmm

tetragonal

DyZn12 crystallizes in the tetragonal I4/mmm space group. Dy(1) is bonded in a 20-coordinate geometry to four equivalent Zn(2), eight equivalent Zn(1), and eight equivalent Zn(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Dy(1), two equivalent Zn(1), four equivalent Zn(2), and four equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing ZnDy2Zn10 cuboctahedra. In the second Zn site, Zn(3) is bonded in a distorted q6 geometry to two equivalent Dy(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. In the third Zn site, Zn(2) is bonded in a 10-coordinate geometry to one Dy(1), one Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms.

DyZn12 crystallizes in the tetragonal I4/mmm space group. Dy(1) is bonded in a 20-coordinate geometry to four equivalent Zn(2), eight equivalent Zn(1), and eight equivalent Zn(3) atoms. All Dy(1)-Zn(2) bond lengths are 3.10 Å. All Dy(1)-Zn(1) bond lengths are 3.35 Å. All Dy(1)-Zn(3) bond lengths are 3.18 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Dy(1), two equivalent Zn(1), four equivalent Zn(2), and four equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing ZnDy2Zn10 cuboctahedra. Both Zn(1)-Zn(1) bond lengths are 2.55 Å. All Zn(1)-Zn(2) bond lengths are 2.69 Å. All Zn(1)-Zn(3) bond lengths are 2.55 Å. In the second Zn site, Zn(3) is bonded in a distorted q6 geometry to two equivalent Dy(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. Both Zn(3)-Zn(3) bond lengths are 2.69 Å. There are two shorter (2.79 Å) and two longer (2.82 Å) Zn(3)-Zn(2) bond lengths. In the third Zn site, Zn(2) is bonded in a 10-coordinate geometry to one Dy(1), one Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms. The Zn(2)-Zn(2) bond length is 2.56 Å.

[CIF] data_DyZn12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.703 _cell_length_b 6.703 _cell_length_c 6.703 _cell_angle_alpha 98.325 _cell_angle_beta 98.325 _cell_angle_gamma 135.270 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyZn12 _chemical_formula_sum 'Dy1 Zn12' _cell_volume 196.048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.000 0.000 0.500 1.0 Zn Zn2 1 0.500 0.500 0.500 1.0 Zn Zn3 1 0.500 0.000 0.000 1.0 Zn Zn4 1 0.000 0.500 0.000 1.0 Zn Zn5 1 0.000 0.354 0.354 1.0 Zn Zn6 1 0.000 0.646 0.646 1.0 Zn Zn7 1 0.646 0.000 0.646 1.0 Zn Zn8 1 0.354 0.000 0.354 1.0 Zn Zn9 1 0.500 0.283 0.783 1.0 Zn Zn10 1 0.500 0.717 0.217 1.0 Zn Zn11 1 0.717 0.500 0.217 1.0 Zn Zn12 1 0.283 0.500 0.783 1.0 [/CIF]

RbY(MoO4)2

C2/c

monoclinic

RbY(MoO4)2 crystallizes in the monoclinic C2/c space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent Y(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Y(1), and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Y(1), and one Mo(1) atom.

RbY(MoO4)2 crystallizes in the monoclinic C2/c space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Both Rb(1)-O(2) bond lengths are 3.20 Å. Both Rb(1)-O(3) bond lengths are 3.11 Å. There are two shorter (2.85 Å) and two longer (2.86 Å) Rb(1)-O(1) bond lengths. There are two shorter (3.01 Å) and two longer (3.40 Å) Rb(1)-O(4) bond lengths. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Y(1)-O(3) bond lengths are 2.31 Å. Both Y(1)-O(4) bond lengths are 2.33 Å. There are two shorter (2.39 Å) and two longer (2.72 Å) Y(1)-O(2) bond lengths. Mo(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Mo(1)-O(2) bond length is 1.85 Å. The Mo(1)-O(4) bond length is 1.81 Å. There is one shorter (1.78 Å) and one longer (2.42 Å) Mo(1)-O(1) bond length. There is one shorter (2.00 Å) and one longer (2.13 Å) Mo(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent Y(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Y(1), and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Y(1), and one Mo(1) atom.

[CIF] data_RbY(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.559 _cell_length_b 7.559 _cell_length_c 7.780 _cell_angle_alpha 61.865 _cell_angle_beta 61.865 _cell_angle_gamma 88.343 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbY(MoO4)2 _chemical_formula_sum 'Rb2 Y2 Mo4 O16' _cell_volume 334.821 _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 0.199 0.801 0.750 1.0 Rb Rb1 1 0.801 0.199 0.250 1.0 Y Y2 1 0.771 0.229 0.750 1.0 Y Y3 1 0.229 0.771 0.250 1.0 Mo Mo4 1 0.695 0.696 0.763 1.0 Mo Mo5 1 0.305 0.304 0.237 1.0 Mo Mo6 1 0.304 0.305 0.737 1.0 Mo Mo7 1 0.696 0.695 0.263 1.0 O O8 1 0.615 0.765 0.562 1.0 O O9 1 0.385 0.235 0.438 1.0 O O10 1 0.235 0.385 0.938 1.0 O O11 1 0.765 0.615 0.062 1.0 O O12 1 0.383 0.069 0.875 1.0 O O13 1 0.617 0.931 0.125 1.0 O O14 1 0.931 0.617 0.625 1.0 O O15 1 0.069 0.383 0.375 1.0 O O16 1 0.585 0.368 0.970 1.0 O O17 1 0.415 0.632 0.030 1.0 O O18 1 0.632 0.415 0.530 1.0 O O19 1 0.368 0.585 0.470 1.0 O O20 1 0.792 0.951 0.693 1.0 O O21 1 0.208 0.049 0.307 1.0 O O22 1 0.049 0.208 0.807 1.0 O O23 1 0.951 0.792 0.193 1.0 [/CIF]

Na10Be4Si4O17

P-43m

cubic

Na10Be4Si4O17 crystallizes in the cubic P-43m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the third Na site, Na(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. Be(1) is bonded to one O(3) and three equivalent O(1) atoms to form BeO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(2) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a tetrahedral geometry to four equivalent Be(1) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), one Be(1), and one Si(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Si(1) atom.

Na10Be4Si4O17 crystallizes in the cubic P-43m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Na(1)-O(1) bond lengths are 2.64 Å. All Na(1)-O(2) bond lengths are 2.30 Å. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Na(2)-O(1) bond lengths are 2.60 Å. In the third Na site, Na(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. All Na(3)-O(1) bond lengths are 2.49 Å. Be(1) is bonded to one O(3) and three equivalent O(1) atoms to form BeO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra and corners with three equivalent Si(1)O4 tetrahedra. The Be(1)-O(3) bond length is 1.69 Å. All Be(1)-O(1) bond lengths are 1.65 Å. Si(1) is bonded to one O(2) and three equivalent O(1) atoms to form SiO4 tetrahedra that share corners with three equivalent Be(1)O4 tetrahedra. The Si(1)-O(2) bond length is 1.61 Å. All Si(1)-O(1) bond lengths are 1.67 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a tetrahedral geometry to four equivalent Be(1) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), two equivalent Na(2), one Be(1), and one Si(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one Si(1) atom.

[CIF] data_Na10Be4Si4O17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.350 _cell_length_b 7.350 _cell_length_c 7.350 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na10Be4Si4O17 _chemical_formula_sum 'Na10 Be4 Si4 O17' _cell_volume 397.074 _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 Na Na0 1 0.341 0.659 0.341 1.0 Na Na1 1 0.659 0.659 0.659 1.0 Na Na2 1 0.000 0.000 0.500 1.0 Na Na3 1 0.659 0.341 0.341 1.0 Na Na4 1 0.500 0.500 0.000 1.0 Na Na5 1 0.341 0.341 0.659 1.0 Na Na6 1 0.000 0.500 0.500 1.0 Na Na7 1 0.000 0.500 0.000 1.0 Na Na8 1 0.500 0.000 0.500 1.0 Na Na9 1 0.500 0.000 0.000 1.0 Be Be10 1 0.867 0.867 0.867 1.0 Be Be11 1 0.133 0.867 0.133 1.0 Be Be12 1 0.867 0.133 0.133 1.0 Be Be13 1 0.133 0.133 0.867 1.0 Si Si14 1 0.780 0.780 0.220 1.0 Si Si15 1 0.220 0.220 0.220 1.0 Si Si16 1 0.780 0.220 0.780 1.0 Si Si17 1 0.220 0.780 0.780 1.0 O O18 1 0.260 1.000 0.260 1.0 O O19 1 0.346 0.654 0.654 1.0 O O20 1 1.000 0.740 0.740 1.0 O O21 1 0.740 1.000 0.740 1.0 O O22 1 0.000 0.260 0.740 1.0 O O23 1 1.000 0.260 0.260 1.0 O O24 1 0.260 0.260 1.000 1.0 O O25 1 0.654 0.654 0.346 1.0 O O26 1 0.740 0.260 0.000 1.0 O O27 1 0.740 0.740 1.000 1.0 O O28 1 0.260 0.000 0.740 1.0 O O29 1 0.654 0.346 0.654 1.0 O O30 1 0.346 0.346 0.346 1.0 O O31 1 0.000 0.740 0.260 1.0 O O32 1 0.740 0.000 0.260 1.0 O O33 1 0.260 0.740 0.000 1.0 O O34 1 0.000 0.000 0.000 1.0 [/CIF]

LiY2(FeO2)4

P1

triclinic

LiY2(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one Fe(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted LiFeO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, a cornercorner with one O(1)YFe3 tetrahedra, a cornercorner with one O(4)YFe3 tetrahedra, a cornercorner with one O(5)YFe3 tetrahedra, corners with two equivalent Y(2)O4 tetrahedra, and an edgeedge with one Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-60°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form YO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and an edgeedge with one Li(1)FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the second Y site, Y(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form YO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with two equivalent Li(1)FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-64°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one Li(1), one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(1)FeO4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra, corners with three equivalent Y(2)O4 tetrahedra, and edges with two equivalent Fe(4)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(1)FeO4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra, corners with three equivalent Y(2)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OYFe3 tetrahedra that share a cornercorner with one Li(1)FeO4 tetrahedra, a cornercorner with one O(5)YFe3 tetrahedra, corners with two equivalent O(4)YFe3 tetrahedra, and an edgeedge with one O(5)YFe3 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Y(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Y(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OYFe3 tetrahedra that share a cornercorner with one Li(1)FeO4 tetrahedra, corners with two equivalent O(1)YFe3 tetrahedra, and corners with two equivalent O(5)YFe3 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one Fe(1), one Fe(2), and one Fe(3) atom to form OYFe3 tetrahedra that share a cornercorner with one Li(1)FeO4 tetrahedra, a cornercorner with one O(1)YFe3 tetrahedra, corners with two equivalent O(4)YFe3 tetrahedra, and an edgeedge with one O(1)YFe3 tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Y(2), one Fe(1), one Fe(2), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Y(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Y(1), one Fe(3), and one Fe(4) atom.

LiY2(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one Fe(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted LiFeO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, a cornercorner with one O(1)YFe3 tetrahedra, a cornercorner with one O(4)YFe3 tetrahedra, a cornercorner with one O(5)YFe3 tetrahedra, corners with two equivalent Y(2)O4 tetrahedra, and an edgeedge with one Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-60°. The Li(1)-Fe(1) bond length is 2.33 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(6) bond length is 1.97 Å. The Li(1)-O(7) bond length is 1.91 Å. The Li(1)-O(8) bond length is 1.90 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form YO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and an edgeedge with one Li(1)FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-62°. The Y(1)-O(1) bond length is 2.15 Å. The Y(1)-O(5) bond length is 2.15 Å. The Y(1)-O(7) bond length is 2.14 Å. The Y(1)-O(8) bond length is 2.16 Å. In the second Y site, Y(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form YO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with two equivalent Li(1)FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-64°. The Y(2)-O(2) bond length is 2.20 Å. The Y(2)-O(3) bond length is 2.16 Å. The Y(2)-O(4) bond length is 2.15 Å. The Y(2)-O(6) bond length is 2.19 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one Li(1), one O(1), one O(2), one O(4), one O(5), and one O(6) atom. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(2) bond length is 2.20 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(6) bond length is 2.22 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Fe(2)-O(1) bond length is 2.01 Å. The Fe(2)-O(2) bond length is 2.08 Å. The Fe(2)-O(3) bond length is 1.96 Å. The Fe(2)-O(5) bond length is 2.01 Å. The Fe(2)-O(6) bond length is 2.08 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(1)FeO4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra, corners with three equivalent Y(2)O4 tetrahedra, and edges with two equivalent Fe(4)O6 octahedra. The Fe(3)-O(2) bond length is 2.46 Å. The Fe(3)-O(3) bond length is 2.28 Å. The Fe(3)-O(4) bond length is 2.09 Å. The Fe(3)-O(5) bond length is 2.27 Å. The Fe(3)-O(7) bond length is 2.22 Å. The Fe(3)-O(8) bond length is 2.07 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(1)FeO4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra, corners with three equivalent Y(2)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(4)-O(1) bond length is 2.28 Å. The Fe(4)-O(3) bond length is 2.28 Å. The Fe(4)-O(4) bond length is 2.09 Å. The Fe(4)-O(6) bond length is 2.45 Å. The Fe(4)-O(7) bond length is 2.22 Å. The Fe(4)-O(8) bond length is 2.07 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OYFe3 tetrahedra that share a cornercorner with one Li(1)FeO4 tetrahedra, a cornercorner with one O(5)YFe3 tetrahedra, corners with two equivalent O(4)YFe3 tetrahedra, and an edgeedge with one O(5)YFe3 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Y(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Y(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OYFe3 tetrahedra that share a cornercorner with one Li(1)FeO4 tetrahedra, corners with two equivalent O(1)YFe3 tetrahedra, and corners with two equivalent O(5)YFe3 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one Fe(1), one Fe(2), and one Fe(3) atom to form OYFe3 tetrahedra that share a cornercorner with one Li(1)FeO4 tetrahedra, a cornercorner with one O(1)YFe3 tetrahedra, corners with two equivalent O(4)YFe3 tetrahedra, and an edgeedge with one O(1)YFe3 tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Y(2), one Fe(1), one Fe(2), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Y(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Y(1), one Fe(3), and one Fe(4) atom.

[CIF] data_LiY2(FeO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.611 _cell_length_b 6.126 _cell_length_c 6.609 _cell_angle_alpha 62.558 _cell_angle_beta 57.313 _cell_angle_gamma 62.440 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiY2(FeO2)4 _chemical_formula_sum 'Li1 Y2 Fe4 O8' _cell_volume 191.536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.859 0.413 0.863 1.0 Y Y1 1 0.598 0.652 0.597 1.0 Y Y2 1 0.377 0.357 0.379 1.0 Fe Fe3 1 0.040 0.483 0.040 1.0 Fe Fe4 1 0.030 0.962 0.030 1.0 Fe Fe5 1 0.512 0.995 0.990 1.0 Fe Fe6 1 0.989 0.995 0.512 1.0 O O7 1 0.195 0.782 0.767 1.0 O O8 1 0.218 0.241 0.790 1.0 O O9 1 0.229 0.764 0.229 1.0 O O10 1 0.245 0.210 0.246 1.0 O O11 1 0.768 0.781 0.194 1.0 O O12 1 0.788 0.241 0.220 1.0 O O13 1 0.755 0.256 0.756 1.0 O O14 1 0.741 0.775 0.741 1.0 [/CIF]

BaTmFeCuO5

P4mm

tetragonal

BaTmFeCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Tm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Fe(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and a cornercorner with one Fe(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Tm(1) and two equivalent Fe(1) atoms to form distorted OTm2Fe2 tetrahedra that share corners with two equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(2)Tm2Fe2 tetrahedra, and edges with four equivalent O(2)Tm2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(1) atom to form distorted OBa4FeCu octahedra that share corners with four equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(2)Tm2Fe2 tetrahedra, and edges with four equivalent O(3)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles are 21°.

BaTmFeCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 2.94 Å. All Ba(1)-O(3) bond lengths are 2.79 Å. Tm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Tm(1)-O(1) bond lengths are 2.43 Å. All Tm(1)-O(2) bond lengths are 2.34 Å. Fe(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. The Fe(1)-O(3) bond length is 1.87 Å. All Fe(1)-O(2) bond lengths are 2.02 Å. Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and a cornercorner with one Fe(1)O5 trigonal bipyramid. The Cu(1)-O(3) bond length is 2.52 Å. All Cu(1)-O(1) bond lengths are 1.95 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Tm(1) and two equivalent Fe(1) atoms to form distorted OTm2Fe2 tetrahedra that share corners with two equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(2)Tm2Fe2 tetrahedra, and edges with four equivalent O(2)Tm2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(1) atom to form distorted OBa4FeCu octahedra that share corners with four equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(2)Tm2Fe2 tetrahedra, and edges with four equivalent O(3)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles are 21°.

[CIF] data_BaTmFeCuO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.875 _cell_length_b 3.875 _cell_length_c 7.937 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTmFeCuO5 _chemical_formula_sum 'Ba1 Tm1 Fe1 Cu1 O5' _cell_volume 119.202 _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 0.747 1.0 Tm Tm1 1 0.500 0.500 0.210 1.0 Fe Fe2 1 0.000 0.000 0.448 1.0 Cu Cu3 1 0.000 0.000 0.001 1.0 O O4 1 0.500 0.000 0.025 1.0 O O5 1 0.000 0.500 0.025 1.0 O O6 1 0.500 0.000 0.375 1.0 O O7 1 0.000 0.500 0.375 1.0 O O8 1 0.000 0.000 0.684 1.0 [/CIF]

Ba3TaFe3Si2O14

P321

trigonal

Ba3TaFe3Si2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Ta(1) is bonded to six equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. Si(1) is bonded to one O(1) and three equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ta(1), and one Fe(1) atom.

Ba3TaFe3Si2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Both Ba(1)-O(1) bond lengths are 2.81 Å. Both Ba(1)-O(3) bond lengths are 2.72 Å. There are two shorter (2.79 Å) and two longer (3.06 Å) Ba(1)-O(2) bond lengths. Ta(1) is bonded to six equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra. All Ta(1)-O(3) bond lengths are 2.00 Å. Fe(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. Both Fe(1)-O(2) bond lengths are 1.93 Å. Both Fe(1)-O(3) bond lengths are 1.89 Å. Si(1) is bonded to one O(1) and three equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra. The Si(1)-O(1) bond length is 1.62 Å. All Si(1)-O(2) bond lengths are 1.66 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ta(1), and one Fe(1) atom.

[CIF] data_Ba3TaFe3(SiO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.660 _cell_length_b 8.660 _cell_length_c 5.315 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3TaFe3(SiO7)2 _chemical_formula_sum 'Ba3 Ta1 Fe3 Si2 O14' _cell_volume 345.212 _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 0.433 0.000 0.000 1.0 Ba Ba1 1 0.567 0.567 0.000 1.0 Ba Ba2 1 0.000 0.433 0.000 1.0 Ta Ta3 1 0.000 0.000 0.000 1.0 Fe Fe4 1 0.749 0.000 0.500 1.0 Fe Fe5 1 0.251 0.251 0.500 1.0 Fe Fe6 1 0.000 0.749 0.500 1.0 Si Si7 1 0.667 0.333 0.478 1.0 Si Si8 1 0.333 0.667 0.522 1.0 O O9 1 0.667 0.333 0.782 1.0 O O10 1 0.333 0.667 0.218 1.0 O O11 1 0.178 0.703 0.646 1.0 O O12 1 0.525 0.822 0.646 1.0 O O13 1 0.297 0.475 0.646 1.0 O O14 1 0.822 0.525 0.354 1.0 O O15 1 0.703 0.178 0.354 1.0 O O16 1 0.475 0.297 0.354 1.0 O O17 1 0.115 0.900 0.223 1.0 O O18 1 0.785 0.885 0.223 1.0 O O19 1 0.100 0.215 0.223 1.0 O O20 1 0.885 0.785 0.777 1.0 O O21 1 0.900 0.115 0.777 1.0 O O22 1 0.215 0.100 0.777 1.0 [/CIF]

FeNi5N4

Pmmn

orthorhombic

FeNi5N4 crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Ni site, Ni(2) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Ni(2), and two equivalent Ni(1) atoms to form corner-sharing NFeNi3 tetrahedra. In the second N site, N(2) is bonded in a distorted pentagonal planar geometry to one Fe(1) and four equivalent Ni(1) atoms.

FeNi5N4 crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Fe(1)-N(1) bond lengths are 1.77 Å. Both Fe(1)-N(2) bond lengths are 1.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Ni(1)-N(1) bond length is 1.81 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Ni(1)-N(2) bond length. In the second Ni site, Ni(2) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. Both Ni(2)-N(1) bond lengths are 1.81 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Ni(2), and two equivalent Ni(1) atoms to form corner-sharing NFeNi3 tetrahedra. In the second N site, N(2) is bonded in a distorted pentagonal planar geometry to one Fe(1) and four equivalent Ni(1) atoms.

[CIF] data_FeNi5N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.561 _cell_length_b 5.804 _cell_length_c 4.081 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNi5N4 _chemical_formula_sum 'Fe2 Ni10 N8' _cell_volume 202.755 _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 Fe Fe0 1 0.750 0.250 0.723 1.0 Fe Fe1 1 0.250 0.750 0.277 1.0 Ni Ni2 1 0.589 0.536 0.286 1.0 Ni Ni3 1 0.911 0.536 0.286 1.0 Ni Ni4 1 0.589 0.964 0.286 1.0 Ni Ni5 1 0.911 0.964 0.286 1.0 Ni Ni6 1 0.411 0.464 0.714 1.0 Ni Ni7 1 0.089 0.464 0.714 1.0 Ni Ni8 1 0.411 0.036 0.714 1.0 Ni Ni9 1 0.089 0.036 0.714 1.0 Ni Ni10 1 0.750 0.750 0.797 1.0 Ni Ni11 1 0.250 0.250 0.203 1.0 N N12 1 0.750 0.023 0.012 1.0 N N13 1 0.750 0.477 0.012 1.0 N N14 1 0.250 0.977 0.988 1.0 N N15 1 0.250 0.523 0.988 1.0 N N16 1 0.442 0.750 0.483 1.0 N N17 1 0.058 0.750 0.483 1.0 N N18 1 0.558 0.250 0.517 1.0 N N19 1 0.942 0.250 0.517 1.0 [/CIF]

Li3NiSiO5

P-1

triclinic

Li3NiSiO5 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(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Si(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Si(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. Ni(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. Si(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form SiO6 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, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(4), two equivalent Ni(1), and one Si(1) atom to form OLi3SiNi2 octahedra that share a cornercorner with one O(2)Li4Si2 octahedra, a cornercorner with one O(3)Li4SiNi octahedra, corners with two equivalent O(4)Li3SiNi2 octahedra, corners with two equivalent O(5)Li4SiNi octahedra, edges with two equivalent O(1)Li3SiNi2 octahedra, edges with two equivalent O(2)Li4Si2 octahedra, edges with two equivalent O(3)Li4SiNi octahedra, edges with three equivalent O(4)Li3SiNi2 octahedra, and edges with three equivalent O(5)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Si(1) atoms to form OLi4Si2 octahedra that share a cornercorner with one O(1)Li3SiNi2 octahedra, a cornercorner with one O(5)Li4SiNi octahedra, corners with two equivalent O(4)Li3SiNi2 octahedra, corners with two equivalent O(2)Li4Si2 octahedra, an edgeedge with one O(2)Li4Si2 octahedra, edges with two equivalent O(1)Li3SiNi2 octahedra, edges with two equivalent O(4)Li3SiNi2 octahedra, edges with three equivalent O(5)Li4SiNi octahedra, and edges with four equivalent O(3)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Ni(1), and one Si(1) atom to form distorted OLi4SiNi octahedra that share a cornercorner with one O(1)Li3SiNi2 octahedra, a cornercorner with one O(4)Li3SiNi2 octahedra, corners with two equivalent O(3)Li4SiNi octahedra, corners with two equivalent O(5)Li4SiNi octahedra, an edgeedge with one O(3)Li4SiNi octahedra, edges with two equivalent O(1)Li3SiNi2 octahedra, edges with two equivalent O(5)Li4SiNi octahedra, edges with three equivalent O(4)Li3SiNi2 octahedra, and edges with four equivalent O(2)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Ni(1), and one Si(1) atom to form OLi3SiNi2 octahedra that share a cornercorner with one O(4)Li3SiNi2 octahedra, a cornercorner with one O(3)Li4SiNi octahedra, corners with two equivalent O(1)Li3SiNi2 octahedra, corners with two equivalent O(2)Li4Si2 octahedra, an edgeedge with one O(4)Li3SiNi2 octahedra, edges with two equivalent O(2)Li4Si2 octahedra, edges with three equivalent O(1)Li3SiNi2 octahedra, edges with three equivalent O(3)Li4SiNi octahedra, and edges with three equivalent O(5)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), two equivalent Li(4), one Ni(1), and one Si(1) atom to form OLi4SiNi octahedra that share a cornercorner with one O(2)Li4Si2 octahedra, a cornercorner with one O(5)Li4SiNi octahedra, corners with two equivalent O(1)Li3SiNi2 octahedra, corners with two equivalent O(3)Li4SiNi octahedra, an edgeedge with one O(5)Li4SiNi octahedra, edges with two equivalent O(3)Li4SiNi octahedra, edges with three equivalent O(1)Li3SiNi2 octahedra, edges with three equivalent O(4)Li3SiNi2 octahedra, and edges with three equivalent O(2)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.

Li3NiSiO5 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(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. Both Li(1)-O(2) bond lengths are 2.15 Å. Both Li(1)-O(3) bond lengths are 1.99 Å. Both Li(1)-O(5) bond lengths are 2.01 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(2)-O(2) bond lengths are 2.15 Å. Both Li(2)-O(3) bond lengths are 2.33 Å. Both Li(2)-O(4) bond lengths are 2.04 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Si(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. The Li(3)-O(1) bond length is 2.20 Å. The Li(3)-O(2) bond length is 2.04 Å. The Li(3)-O(4) bond length is 2.07 Å. The Li(3)-O(5) bond length is 2.08 Å. There is one shorter (2.03 Å) and one longer (2.10 Å) Li(3)-O(3) bond length. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Si(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. The Li(4)-O(2) bond length is 2.15 Å. The Li(4)-O(4) bond length is 2.14 Å. There is one shorter (2.08 Å) and one longer (2.11 Å) Li(4)-O(1) bond length. There is one shorter (2.03 Å) and one longer (2.30 Å) Li(4)-O(5) bond length. Ni(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. The Ni(1)-O(3) bond length is 1.91 Å. The Ni(1)-O(5) bond length is 1.91 Å. There is one shorter (1.95 Å) and one longer (2.07 Å) Ni(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.08 Å) Ni(1)-O(4) bond length. Si(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form SiO6 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, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Si(1)-O(1) bond length is 1.81 Å. The Si(1)-O(3) bond length is 1.83 Å. The Si(1)-O(4) bond length is 1.83 Å. The Si(1)-O(5) bond length is 1.83 Å. There is one shorter (1.82 Å) and one longer (1.83 Å) Si(1)-O(2) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(4), two equivalent Ni(1), and one Si(1) atom to form OLi3SiNi2 octahedra that share a cornercorner with one O(2)Li4Si2 octahedra, a cornercorner with one O(3)Li4SiNi octahedra, corners with two equivalent O(4)Li3SiNi2 octahedra, corners with two equivalent O(5)Li4SiNi octahedra, edges with two equivalent O(1)Li3SiNi2 octahedra, edges with two equivalent O(2)Li4Si2 octahedra, edges with two equivalent O(3)Li4SiNi octahedra, edges with three equivalent O(4)Li3SiNi2 octahedra, and edges with three equivalent O(5)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Si(1) atoms to form OLi4Si2 octahedra that share a cornercorner with one O(1)Li3SiNi2 octahedra, a cornercorner with one O(5)Li4SiNi octahedra, corners with two equivalent O(4)Li3SiNi2 octahedra, corners with two equivalent O(2)Li4Si2 octahedra, an edgeedge with one O(2)Li4Si2 octahedra, edges with two equivalent O(1)Li3SiNi2 octahedra, edges with two equivalent O(4)Li3SiNi2 octahedra, edges with three equivalent O(5)Li4SiNi octahedra, and edges with four equivalent O(3)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Ni(1), and one Si(1) atom to form distorted OLi4SiNi octahedra that share a cornercorner with one O(1)Li3SiNi2 octahedra, a cornercorner with one O(4)Li3SiNi2 octahedra, corners with two equivalent O(3)Li4SiNi octahedra, corners with two equivalent O(5)Li4SiNi octahedra, an edgeedge with one O(3)Li4SiNi octahedra, edges with two equivalent O(1)Li3SiNi2 octahedra, edges with two equivalent O(5)Li4SiNi octahedra, edges with three equivalent O(4)Li3SiNi2 octahedra, and edges with four equivalent O(2)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Ni(1), and one Si(1) atom to form OLi3SiNi2 octahedra that share a cornercorner with one O(4)Li3SiNi2 octahedra, a cornercorner with one O(3)Li4SiNi octahedra, corners with two equivalent O(1)Li3SiNi2 octahedra, corners with two equivalent O(2)Li4Si2 octahedra, an edgeedge with one O(4)Li3SiNi2 octahedra, edges with two equivalent O(2)Li4Si2 octahedra, edges with three equivalent O(1)Li3SiNi2 octahedra, edges with three equivalent O(3)Li4SiNi octahedra, and edges with three equivalent O(5)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), two equivalent Li(4), one Ni(1), and one Si(1) atom to form OLi4SiNi octahedra that share a cornercorner with one O(2)Li4Si2 octahedra, a cornercorner with one O(5)Li4SiNi octahedra, corners with two equivalent O(1)Li3SiNi2 octahedra, corners with two equivalent O(3)Li4SiNi octahedra, an edgeedge with one O(5)Li4SiNi octahedra, edges with two equivalent O(3)Li4SiNi octahedra, edges with three equivalent O(1)Li3SiNi2 octahedra, edges with three equivalent O(4)Li3SiNi2 octahedra, and edges with three equivalent O(2)Li4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.

[CIF] data_Li3SiNiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.017 _cell_length_b 5.765 _cell_length_c 6.340 _cell_angle_alpha 105.414 _cell_angle_beta 96.487 _cell_angle_gamma 108.110 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3SiNiO5 _chemical_formula_sum 'Li6 Si2 Ni2 O10' _cell_volume 164.125 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.400 0.300 0.800 1.0 Li Li1 1 0.400 0.800 0.800 1.0 Li Li2 1 0.795 0.599 0.601 1.0 Li Li3 1 0.005 0.001 0.999 1.0 Li Li4 1 0.594 0.196 0.195 1.0 Li Li5 1 0.206 0.404 0.405 1.0 Ni Ni6 1 0.600 0.699 0.201 1.0 Ni Ni7 1 0.200 0.901 0.399 1.0 O O8 1 0.916 0.554 0.274 1.0 O O9 1 0.884 0.046 0.326 1.0 O O10 1 0.741 0.168 0.886 1.0 O O11 1 0.059 0.432 0.714 1.0 O O12 1 0.730 0.633 0.927 1.0 O O13 1 0.070 0.967 0.673 1.0 O O14 1 0.528 0.780 0.504 1.0 O O15 1 0.272 0.820 0.096 1.0 O O16 1 0.522 0.217 0.507 1.0 O O17 1 0.278 0.383 0.093 1.0 Si Si18 1 0.801 0.103 0.602 1.0 Si Si19 1 0.999 0.497 0.998 1.0 [/CIF]

CaTiO2

C2/m

monoclinic

CaTiO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and three equivalent O(3) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O5 square pyramids and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OCaTi3 trigonal pyramids that share corners with two equivalent O(3)Ca3Ti3 octahedra, a cornercorner with one O(4)Ca2Ti3 trigonal bipyramid, corners with two equivalent O(1)CaTi3 trigonal pyramids, edges with three equivalent O(3)Ca3Ti3 octahedra, and edges with two equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and three equivalent Ti(1) atoms to form OCa3Ti3 octahedra that share corners with two equivalent O(4)Ca2Ti3 trigonal bipyramids, corners with two equivalent O(1)CaTi3 trigonal pyramids, edges with four equivalent O(3)Ca3Ti3 octahedra, an edgeedge with one O(4)Ca2Ti3 trigonal bipyramid, and edges with three equivalent O(1)CaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Ti(2) atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent O(3)Ca3Ti3 octahedra, a cornercorner with one O(1)CaTi3 trigonal pyramid, an edgeedge with one O(3)Ca3Ti3 octahedra, edges with four equivalent O(4)Ca2Ti3 trigonal bipyramids, and edges with two equivalent O(1)CaTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°.

CaTiO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ca(1)-O(1) bond length is 2.56 Å. Both Ca(1)-O(3) bond lengths are 2.41 Å. Both Ca(1)-O(4) bond lengths are 2.34 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. The Ca(2)-O(3) bond length is 2.48 Å. Both Ca(2)-O(2) bond lengths are 2.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and three equivalent O(3) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 49°. Both Ti(1)-O(1) bond lengths are 2.05 Å. There is one shorter (2.09 Å) and two longer (2.17 Å) Ti(1)-O(3) bond lengths. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O5 square pyramids and edges with four equivalent Ti(2)O6 octahedra. The Ti(2)-O(1) bond length is 1.95 Å. Both Ti(2)-O(2) bond lengths are 2.06 Å. There is one shorter (2.00 Å) and two longer (2.16 Å) Ti(2)-O(4) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OCaTi3 trigonal pyramids that share corners with two equivalent O(3)Ca3Ti3 octahedra, a cornercorner with one O(4)Ca2Ti3 trigonal bipyramid, corners with two equivalent O(1)CaTi3 trigonal pyramids, edges with three equivalent O(3)Ca3Ti3 octahedra, and edges with two equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and three equivalent Ti(1) atoms to form OCa3Ti3 octahedra that share corners with two equivalent O(4)Ca2Ti3 trigonal bipyramids, corners with two equivalent O(1)CaTi3 trigonal pyramids, edges with four equivalent O(3)Ca3Ti3 octahedra, an edgeedge with one O(4)Ca2Ti3 trigonal bipyramid, and edges with three equivalent O(1)CaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Ti(2) atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent O(3)Ca3Ti3 octahedra, a cornercorner with one O(1)CaTi3 trigonal pyramid, an edgeedge with one O(3)Ca3Ti3 octahedra, edges with four equivalent O(4)Ca2Ti3 trigonal bipyramids, and edges with two equivalent O(1)CaTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°.

[CIF] data_CaTiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.238 _cell_length_b 9.238 _cell_length_c 9.866 _cell_angle_alpha 58.529 _cell_angle_beta 58.529 _cell_angle_gamma 19.214 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiO2 _chemical_formula_sum 'Ca4 Ti4 O8' _cell_volume 235.092 _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 0.653 0.653 0.350 1.0 Ca Ca1 1 0.347 0.347 0.650 1.0 Ca Ca2 1 0.011 0.011 0.243 1.0 Ca Ca3 1 0.989 0.989 0.757 1.0 Ti Ti4 1 0.302 0.302 0.028 1.0 Ti Ti5 1 0.821 0.821 0.343 1.0 Ti Ti6 1 0.179 0.179 0.657 1.0 Ti Ti7 1 0.698 0.698 0.972 1.0 O O8 1 0.183 0.183 0.851 1.0 O O9 1 0.594 0.594 0.705 1.0 O O10 1 0.406 0.406 0.295 1.0 O O11 1 0.817 0.817 0.149 1.0 O O12 1 0.833 0.833 0.851 1.0 O O13 1 0.223 0.223 0.423 1.0 O O14 1 0.167 0.167 0.149 1.0 O O15 1 0.777 0.777 0.577 1.0 [/CIF]

V4Al(CuO4)3

P-1

triclinic

V4Al(CuO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form AlO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(3), one Cu(3), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one V(4), one Cu(3), and one Al(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(3), one V(4), one Cu(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(4), one Cu(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), one Cu(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one V(2), one Cu(2), and one Al(1) atom.

V4Al(CuO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. Both V(1)-O(1) bond lengths are 1.98 Å. Both V(1)-O(4) bond lengths are 1.90 Å. Both V(1)-O(6) bond lengths are 1.95 Å. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. Both V(2)-O(2) bond lengths are 1.98 Å. Both V(2)-O(5) bond lengths are 1.89 Å. Both V(2)-O(6) bond lengths are 1.96 Å. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-39°. Both V(3)-O(1) bond lengths are 1.92 Å. Both V(3)-O(3) bond lengths are 2.00 Å. Both V(3)-O(5) bond lengths are 1.99 Å. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. Both V(4)-O(2) bond lengths are 1.94 Å. Both V(4)-O(3) bond lengths are 1.90 Å. Both V(4)-O(4) bond lengths are 1.99 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Cu(1)-O(4) bond lengths are 1.98 Å. Both Cu(1)-O(5) bond lengths are 2.00 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. Both Cu(2)-O(3) bond lengths are 1.96 Å. Both Cu(2)-O(6) bond lengths are 1.97 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(3)-O(1) bond lengths are 1.99 Å. Both Cu(3)-O(2) bond lengths are 1.96 Å. Al(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form AlO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. Both Al(1)-O(1) bond lengths are 2.50 Å. Both Al(1)-O(2) bond lengths are 2.51 Å. Both Al(1)-O(3) bond lengths are 2.55 Å. Both Al(1)-O(4) bond lengths are 2.54 Å. Both Al(1)-O(5) bond lengths are 2.51 Å. Both Al(1)-O(6) bond lengths are 2.52 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(3), one Cu(3), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one V(4), one Cu(3), and one Al(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(3), one V(4), one Cu(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(4), one Cu(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), one Cu(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one V(2), one Cu(2), and one Al(1) atom.

[CIF] data_AlV4(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.367 _cell_length_b 6.384 _cell_length_c 6.337 _cell_angle_alpha 109.783 _cell_angle_beta 109.038 _cell_angle_gamma 109.259 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV4(CuO4)3 _chemical_formula_sum 'Al1 V4 Cu3 O12' _cell_volume 199.082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.000 1.000 1.000 1.0 V V1 1 0.500 0.000 0.000 1.0 V V2 1 1.000 1.000 0.500 1.0 V V3 1 0.000 0.500 0.000 1.0 V V4 1 0.500 0.500 0.500 1.0 Cu Cu5 1 0.500 1.000 0.500 1.0 Cu Cu6 1 0.500 0.500 0.000 1.0 Cu Cu7 1 0.000 0.500 0.500 1.0 O O8 1 0.829 0.296 0.118 1.0 O O9 1 0.171 0.704 0.882 1.0 O O10 1 0.825 0.701 0.531 1.0 O O11 1 0.304 0.472 0.182 1.0 O O12 1 0.471 0.169 0.291 1.0 O O13 1 0.119 0.832 0.300 1.0 O O14 1 0.703 0.877 0.172 1.0 O O15 1 0.529 0.831 0.709 1.0 O O16 1 0.175 0.299 0.469 1.0 O O17 1 0.696 0.528 0.818 1.0 O O18 1 0.881 0.168 0.700 1.0 O O19 1 0.297 0.123 0.828 1.0 [/CIF]

Ca11Sb10

I4/mmm

tetragonal

Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(4), and four equivalent Sb(5) atoms to form a mixture of distorted face, corner, and edge-sharing CaSb7 pentagonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one Sb(3), two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(5) atoms. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(3), and four equivalent Sb(5) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one Sb(4), two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(5) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and four equivalent Ca(4) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ca(3), four equivalent Ca(1), and four equivalent Ca(2) atoms. In the third Sb site, Sb(3) is bonded in a 11-coordinate geometry to one Ca(2), two equivalent Ca(3), four equivalent Ca(4), two equivalent Sb(3), and two equivalent Sb(5) atoms. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Ca(4) atoms. In the fifth Sb site, Sb(5) is bonded in a 10-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(4), four equivalent Ca(1), one Sb(3), and one Sb(5) atom.

Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sb(1), one Sb(2), one Sb(4), and four equivalent Sb(5) atoms to form a mixture of distorted face, corner, and edge-sharing CaSb7 pentagonal bipyramids. The Ca(1)-Sb(1) bond length is 3.46 Å. The Ca(1)-Sb(2) bond length is 3.20 Å. The Ca(1)-Sb(4) bond length is 3.16 Å. There are two shorter (3.45 Å) and two longer (3.58 Å) Ca(1)-Sb(5) bond lengths. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one Sb(3), two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(5) atoms. The Ca(2)-Sb(3) bond length is 3.55 Å. Both Ca(2)-Sb(1) bond lengths are 2.96 Å. Both Ca(2)-Sb(2) bond lengths are 3.57 Å. Both Ca(2)-Sb(5) bond lengths are 3.73 Å. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(3), and four equivalent Sb(5) atoms. The Ca(3)-Sb(2) bond length is 3.56 Å. All Ca(3)-Sb(3) bond lengths are 3.57 Å. All Ca(3)-Sb(5) bond lengths are 3.50 Å. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one Sb(4), two equivalent Sb(1), two equivalent Sb(3), and two equivalent Sb(5) atoms. The Ca(4)-Sb(4) bond length is 3.18 Å. Both Ca(4)-Sb(1) bond lengths are 3.20 Å. Both Ca(4)-Sb(3) bond lengths are 3.47 Å. Both Ca(4)-Sb(5) bond lengths are 3.20 Å. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and four equivalent Ca(4) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Ca(3), four equivalent Ca(1), and four equivalent Ca(2) atoms. In the third Sb site, Sb(3) is bonded in a 11-coordinate geometry to one Ca(2), two equivalent Ca(3), four equivalent Ca(4), two equivalent Sb(3), and two equivalent Sb(5) atoms. Both Sb(3)-Sb(3) bond lengths are 3.04 Å. Both Sb(3)-Sb(5) bond lengths are 3.31 Å. In the fourth Sb site, Sb(4) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Ca(4) atoms. In the fifth Sb site, Sb(5) is bonded in a 10-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(4), four equivalent Ca(1), one Sb(3), and one Sb(5) atom. The Sb(5)-Sb(5) bond length is 2.99 Å.

[CIF] data_Ca11Sb10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.018 _cell_length_b 12.018 _cell_length_c 12.107 _cell_angle_alpha 119.757 _cell_angle_beta 119.757 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca11Sb10 _chemical_formula_sum 'Ca22 Sb20' _cell_volume 1245.406 _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 0.189 0.441 0.378 1.0 Ca Ca1 1 0.937 0.189 0.378 1.0 Ca Ca2 1 0.441 0.189 0.378 1.0 Ca Ca3 1 0.811 0.559 0.622 1.0 Ca Ca4 1 0.811 0.063 0.622 1.0 Ca Ca5 1 0.063 0.811 0.622 1.0 Ca Ca6 1 0.559 0.811 0.622 1.0 Ca Ca7 1 0.189 0.937 0.378 1.0 Ca Ca8 1 0.165 0.165 0.000 1.0 Ca Ca9 1 0.835 0.165 0.000 1.0 Ca Ca10 1 0.165 0.835 0.000 1.0 Ca Ca11 1 0.835 0.835 0.000 1.0 Ca Ca12 1 0.335 0.335 0.670 1.0 Ca Ca13 1 0.665 0.665 0.330 1.0 Ca Ca14 1 0.397 0.736 0.793 1.0 Ca Ca15 1 0.057 0.397 0.793 1.0 Ca Ca16 1 0.736 0.397 0.793 1.0 Ca Ca17 1 0.603 0.264 0.207 1.0 Ca Ca18 1 0.603 0.943 0.207 1.0 Ca Ca19 1 0.943 0.603 0.207 1.0 Ca Ca20 1 0.264 0.603 0.207 1.0 Ca Ca21 1 0.397 0.057 0.793 1.0 Sb Sb22 1 0.348 0.000 0.000 1.0 Sb Sb23 1 0.000 0.348 0.000 1.0 Sb Sb24 1 0.000 0.652 0.000 1.0 Sb Sb25 1 0.652 0.000 0.000 1.0 Sb Sb26 1 0.129 0.129 0.257 1.0 Sb Sb27 1 0.871 0.871 0.743 1.0 Sb Sb28 1 0.373 0.373 0.000 1.0 Sb Sb29 1 0.627 0.373 0.000 1.0 Sb Sb30 1 0.373 0.627 0.000 1.0 Sb Sb31 1 0.627 0.627 0.000 1.0 Sb Sb32 1 0.250 0.750 0.500 1.0 Sb Sb33 1 0.750 0.250 0.500 1.0 Sb Sb34 1 0.531 0.531 0.650 1.0 Sb Sb35 1 0.119 0.531 0.650 1.0 Sb Sb36 1 0.531 0.119 0.650 1.0 Sb Sb37 1 0.881 0.469 0.350 1.0 Sb Sb38 1 0.469 0.881 0.350 1.0 Sb Sb39 1 0.881 0.881 0.350 1.0 Sb Sb40 1 0.469 0.469 0.350 1.0 Sb Sb41 1 0.119 0.119 0.650 1.0 [/CIF]

Pu2O3

P-3m1

trigonal

Pu2O3 crystallizes in the trigonal P-3m1 space group. Pu(1) is bonded in a 7-coordinate geometry to three equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Pu(1) atoms to form OPu6 octahedra that share corners with twelve equivalent O(2)Pu4 tetrahedra, edges with six equivalent O(1)Pu6 octahedra, and edges with six equivalent O(2)Pu4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Pu(1) atoms to form OPu4 tetrahedra that share corners with six equivalent O(1)Pu6 octahedra, corners with six equivalent O(2)Pu4 tetrahedra, edges with three equivalent O(1)Pu6 octahedra, and edges with three equivalent O(2)Pu4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-56°.

Pu2O3 crystallizes in the trigonal P-3m1 space group. Pu(1) is bonded in a 7-coordinate geometry to three equivalent O(1) and four equivalent O(2) atoms. All Pu(1)-O(1) bond lengths are 2.61 Å. There are three shorter (2.28 Å) and one longer (2.38 Å) Pu(1)-O(2) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Pu(1) atoms to form OPu6 octahedra that share corners with twelve equivalent O(2)Pu4 tetrahedra, edges with six equivalent O(1)Pu6 octahedra, and edges with six equivalent O(2)Pu4 tetrahedra. In the second O site, O(2) is bonded to four equivalent Pu(1) atoms to form OPu4 tetrahedra that share corners with six equivalent O(1)Pu6 octahedra, corners with six equivalent O(2)Pu4 tetrahedra, edges with three equivalent O(1)Pu6 octahedra, and edges with three equivalent O(2)Pu4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-56°.

[CIF] data_Pu2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.761 _cell_length_b 3.761 _cell_length_c 5.973 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2O3 _chemical_formula_sum 'Pu2 O3' _cell_volume 73.176 _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 Pu Pu0 1 0.333 0.667 0.244 1.0 Pu Pu1 1 0.667 0.333 0.756 1.0 O O2 1 0.000 0.000 0.000 1.0 O O3 1 0.333 0.667 0.642 1.0 O O4 1 0.667 0.333 0.358 1.0 [/CIF]

Sm2IrZn

Fm-3m

cubic

Sm2IrZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Zn(1) atoms. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms.

Sm2IrZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to four equivalent Ir(1) and four equivalent Zn(1) atoms. All Sm(1)-Ir(1) bond lengths are 3.08 Å. All Sm(1)-Zn(1) bond lengths are 3.08 Å. Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms.

[CIF] data_Sm2ZnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.036 _cell_length_b 5.036 _cell_length_c 5.036 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2ZnIr _chemical_formula_sum 'Sm2 Zn1 Ir1' _cell_volume 90.316 _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 0.250 0.250 0.250 1.0 Sm Sm1 1 0.750 0.750 0.750 1.0 Zn Zn2 1 0.000 0.000 0.000 1.0 Ir Ir3 1 0.500 0.500 0.500 1.0 [/CIF]

Be3N2

P-3m1

trigonal

Be3N2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent N(1) atoms to form BeN6 octahedra that share corners with twelve equivalent Be(2)N4 tetrahedra, edges with six equivalent Be(1)N6 octahedra, and edges with six equivalent Be(2)N4 tetrahedra. In the second Be site, Be(2) is bonded to four equivalent N(1) atoms to form BeN4 tetrahedra that share corners with six equivalent Be(1)N6 octahedra, corners with six equivalent Be(2)N4 tetrahedra, edges with three equivalent Be(1)N6 octahedra, and edges with three equivalent Be(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. N(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Be(2) atoms.

Be3N2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent N(1) atoms to form BeN6 octahedra that share corners with twelve equivalent Be(2)N4 tetrahedra, edges with six equivalent Be(1)N6 octahedra, and edges with six equivalent Be(2)N4 tetrahedra. All Be(1)-N(1) bond lengths are 2.01 Å. In the second Be site, Be(2) is bonded to four equivalent N(1) atoms to form BeN4 tetrahedra that share corners with six equivalent Be(1)N6 octahedra, corners with six equivalent Be(2)N4 tetrahedra, edges with three equivalent Be(1)N6 octahedra, and edges with three equivalent Be(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. There are three shorter (1.69 Å) and one longer (1.85 Å) Be(2)-N(1) bond length. N(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Be(2) atoms.

[CIF] data_Be3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.818 _cell_length_b 2.818 _cell_length_c 4.667 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3N2 _chemical_formula_sum 'Be3 N2' _cell_volume 32.091 _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 Be Be0 1 0.000 0.000 0.000 1.0 Be Be1 1 0.667 0.333 0.650 1.0 Be Be2 1 0.333 0.667 0.350 1.0 N N3 1 0.333 0.667 0.747 1.0 N N4 1 0.667 0.333 0.253 1.0 [/CIF]

Li4V3MnO12

P2

monoclinic

Li4V3MnO12 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(3)O6 pentagonal pyramids, edges with two equivalent V(3)O6 octahedra, and an edgeedge with one Li(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 43°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent Li(2)O6 pentagonal pyramids, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Li(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 43°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(3)O6 pentagonal pyramids, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Li(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(2)O6 pentagonal pyramids, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Li(3)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnV trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one V(2), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnV tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one V(3) atom.

Li4V3MnO12 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Both Li(1)-O(2) bond lengths are 1.96 Å. Both Li(1)-O(3) bond lengths are 2.36 Å. Both Li(1)-O(6) bond lengths are 2.23 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. Both Li(2)-O(2) bond lengths are 2.25 Å. Both Li(2)-O(3) bond lengths are 2.00 Å. Both Li(2)-O(6) bond lengths are 2.19 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. Both Li(3)-O(1) bond lengths are 2.23 Å. Both Li(3)-O(4) bond lengths are 1.95 Å. Both Li(3)-O(5) bond lengths are 2.18 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Both Li(4)-O(1) bond lengths are 2.21 Å. Both Li(4)-O(4) bond lengths are 2.43 Å. Both Li(4)-O(5) bond lengths are 1.95 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(3)O6 pentagonal pyramids, edges with two equivalent V(3)O6 octahedra, and an edgeedge with one Li(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 43°. Both V(1)-O(1) bond lengths are 1.79 Å. Both V(1)-O(2) bond lengths are 2.05 Å. Both V(1)-O(4) bond lengths are 1.90 Å. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent Li(2)O6 pentagonal pyramids, edges with two equivalent Mn(1)O6 octahedra, and an edgeedge with one Li(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 43°. Both V(2)-O(3) bond lengths are 1.90 Å. Both V(2)-O(5) bond lengths are 2.03 Å. Both V(2)-O(6) bond lengths are 1.78 Å. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(3)O6 pentagonal pyramids, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Li(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. Both V(3)-O(2) bond lengths are 1.82 Å. Both V(3)-O(4) bond lengths are 1.85 Å. Both V(3)-O(6) bond lengths are 2.04 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(2)O6 pentagonal pyramids, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Li(3)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. Both Mn(1)-O(1) bond lengths are 2.00 Å. Both Mn(1)-O(3) bond lengths are 1.90 Å. Both Mn(1)-O(5) bond lengths are 1.89 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(2), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnV trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one V(2), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnV tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one V(3) atom.

[CIF] data_Li4MnV3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.914 _cell_length_b 4.927 _cell_length_c 8.320 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.735 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnV3O12 _chemical_formula_sum 'Li4 Mn1 V3 O12' _cell_volume 201.431 _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 0.696 1.0 Li Li1 1 0.000 0.500 0.812 1.0 Li Li2 1 0.500 0.000 0.314 1.0 Li Li3 1 0.500 0.500 0.189 1.0 Mn Mn4 1 0.000 0.000 0.098 1.0 V V5 1 0.000 0.500 0.400 1.0 V V6 1 0.500 0.000 0.894 1.0 V V7 1 0.500 0.500 0.587 1.0 O O8 1 0.141 0.259 0.264 1.0 O O9 1 0.180 0.309 0.591 1.0 O O10 1 0.179 0.200 0.933 1.0 O O11 1 0.326 0.705 0.432 1.0 O O12 1 0.339 0.821 0.093 1.0 O O13 1 0.360 0.751 0.762 1.0 O O14 1 0.640 0.249 0.762 1.0 O O15 1 0.661 0.179 0.093 1.0 O O16 1 0.674 0.295 0.432 1.0 O O17 1 0.821 0.800 0.933 1.0 O O18 1 0.820 0.691 0.591 1.0 O O19 1 0.859 0.741 0.264 1.0 [/CIF]

LiSb(PO3)4

P2_1

monoclinic

LiSb(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(11) and one O(3) atom. Sb(1) is bonded to one O(10), one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form SbO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sb(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Sb(1) and one P(4) atom.

LiSb(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(11) and one O(3) atom. The Li(1)-O(11) bond length is 1.83 Å. The Li(1)-O(3) bond length is 1.85 Å. Sb(1) is bonded to one O(10), one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form SbO6 octahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Sb(1)-O(10) bond length is 2.33 Å. The Sb(1)-O(12) bond length is 2.22 Å. The Sb(1)-O(6) bond length is 2.22 Å. The Sb(1)-O(7) bond length is 2.33 Å. The Sb(1)-O(8) bond length is 2.31 Å. The Sb(1)-O(9) bond length is 2.33 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-50°. The P(1)-O(4) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.61 Å. The P(1)-O(7) bond length is 1.51 Å. The P(1)-O(8) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sb(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-56°. The P(2)-O(2) bond length is 1.60 Å. The P(2)-O(5) bond length is 1.60 Å. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(3)-O(1) bond length is 1.61 Å. The P(3)-O(10) bond length is 1.51 Å. The P(3)-O(2) bond length is 1.64 Å. The P(3)-O(3) bond length is 1.49 Å. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Sb(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. The P(4)-O(1) bond length is 1.60 Å. The P(4)-O(11) bond length is 1.48 Å. The P(4)-O(12) bond length is 1.52 Å. The P(4)-O(4) bond length is 1.63 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sb(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sb(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Sb(1) and one P(4) atom.

[CIF] data_LiSb(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.208 _cell_length_b 5.570 _cell_length_c 7.504 _cell_angle_alpha 83.977 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSb(PO3)4 _chemical_formula_sum 'Li2 Sb2 P8 O24' _cell_volume 590.587 _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 0.503 0.681 0.892 1.0 Li Li1 1 0.003 0.319 0.108 1.0 Sb Sb2 1 0.739 0.514 0.484 1.0 Sb Sb3 1 0.239 0.486 0.516 1.0 P P4 1 0.884 0.995 0.564 1.0 P P5 1 0.098 0.969 0.566 1.0 P P6 1 0.670 0.885 0.085 1.0 P P7 1 0.316 0.779 0.113 1.0 P P8 1 0.816 0.221 0.887 1.0 P P9 1 0.170 0.115 0.915 1.0 P P10 1 0.598 0.031 0.434 1.0 P P11 1 0.384 0.005 0.436 1.0 O O12 1 0.261 0.947 0.963 1.0 O O13 1 0.117 0.951 0.777 1.0 O O14 1 0.607 0.870 0.929 1.0 O O15 1 0.359 0.983 0.230 1.0 O O16 1 0.493 0.927 0.453 1.0 O O17 1 0.658 0.839 0.537 1.0 O O18 1 0.333 0.818 0.560 1.0 O O19 1 0.874 0.733 0.531 1.0 O O20 1 0.103 0.717 0.510 1.0 O O21 1 0.706 0.655 0.187 1.0 O O22 1 0.394 0.660 0.023 1.0 O O23 1 0.247 0.622 0.227 1.0 O O24 1 0.747 0.378 0.773 1.0 O O25 1 0.894 0.340 0.977 1.0 O O26 1 0.206 0.345 0.813 1.0 O O27 1 0.603 0.283 0.490 1.0 O O28 1 0.374 0.267 0.469 1.0 O O29 1 0.833 0.182 0.440 1.0 O O30 1 0.158 0.161 0.463 1.0 O O31 1 0.993 0.073 0.547 1.0 O O32 1 0.859 0.017 0.770 1.0 O O33 1 0.107 0.130 0.071 1.0 O O34 1 0.617 0.049 0.223 1.0 O O35 1 0.761 0.053 0.037 1.0 [/CIF]

Cs2LiCr(CN)6

Fm-3m

cubic

Cs2LiCr(CN)6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded in a 24-coordinate geometry to twelve equivalent C(1) and twelve equivalent N(1) atoms. Li(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. Cr(1) is bonded in an octahedral geometry to six equivalent C(1) atoms. C(1) is bonded in a linear geometry to four equivalent Cs(1), one Cr(1), and one N(1) atom. N(1) is bonded in a linear geometry to four equivalent Cs(1), one Li(1), and one C(1) atom.

Cs2LiCr(CN)6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded in a 24-coordinate geometry to twelve equivalent C(1) and twelve equivalent N(1) atoms. All Cs(1)-C(1) bond lengths are 3.90 Å. All Cs(1)-N(1) bond lengths are 3.88 Å. Li(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. All Li(1)-N(1) bond lengths are 2.22 Å. Cr(1) is bonded in an octahedral geometry to six equivalent C(1) atoms. All Cr(1)-C(1) bond lengths are 2.04 Å. C(1) is bonded in a linear geometry to four equivalent Cs(1), one Cr(1), and one N(1) atom. The C(1)-N(1) bond length is 1.18 Å. N(1) is bonded in a linear geometry to four equivalent Cs(1), one Li(1), and one C(1) atom.

[CIF] data_Cs2LiCr(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.690 _cell_length_b 7.690 _cell_length_c 7.690 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2LiCr(CN)6 _chemical_formula_sum 'Cs2 Li1 Cr1 C6 N6' _cell_volume 321.531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Cr Cr3 1 0.000 0.000 0.000 1.0 C C4 1 0.813 0.813 0.187 1.0 C C5 1 0.187 0.187 0.813 1.0 C C6 1 0.813 0.187 0.813 1.0 C C7 1 0.187 0.813 0.187 1.0 C C8 1 0.187 0.813 0.813 1.0 C C9 1 0.813 0.187 0.187 1.0 N N10 1 0.705 0.705 0.295 1.0 N N11 1 0.705 0.295 0.705 1.0 N N12 1 0.295 0.295 0.705 1.0 N N13 1 0.295 0.705 0.295 1.0 N N14 1 0.295 0.705 0.705 1.0 N N15 1 0.705 0.295 0.295 1.0 [/CIF]

K2NaCl3

P-3m1

trigonal

K2NaCl3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. K(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form KCl6 octahedra that share corners with three equivalent K(1)Cl6 octahedra, corners with three equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, and edges with nine equivalent K(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent K(1)Cl6 octahedra, edges with six equivalent K(1)Cl6 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent K(1) and three equivalent Na(1) atoms to form ClK3Na3 octahedra that share corners with three equivalent Cl(1)K3Na3 octahedra, corners with three equivalent Cl(2)K6 octahedra, edges with three equivalent Cl(2)K6 octahedra, and edges with nine equivalent Cl(1)K3Na3 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to six equivalent K(1) atoms to form ClK6 octahedra that share corners with six equivalent Cl(1)K3Na3 octahedra, edges with six equivalent Cl(1)K3Na3 octahedra, and edges with six equivalent Cl(2)K6 octahedra. The corner-sharing octahedra are not tilted.

K2NaCl3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. K(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form KCl6 octahedra that share corners with three equivalent K(1)Cl6 octahedra, corners with three equivalent Na(1)Cl6 octahedra, edges with three equivalent Na(1)Cl6 octahedra, and edges with nine equivalent K(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. All K(1)-Cl(1) bond lengths are 3.10 Å. All K(1)-Cl(2) bond lengths are 3.11 Å. Na(1) is bonded to six equivalent Cl(1) atoms to form NaCl6 octahedra that share corners with six equivalent K(1)Cl6 octahedra, edges with six equivalent K(1)Cl6 octahedra, and edges with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na(1)-Cl(1) bond lengths are 2.89 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent K(1) and three equivalent Na(1) atoms to form ClK3Na3 octahedra that share corners with three equivalent Cl(1)K3Na3 octahedra, corners with three equivalent Cl(2)K6 octahedra, edges with three equivalent Cl(2)K6 octahedra, and edges with nine equivalent Cl(1)K3Na3 octahedra. The corner-sharing octahedra are not tilted. In the second Cl site, Cl(2) is bonded to six equivalent K(1) atoms to form ClK6 octahedra that share corners with six equivalent Cl(1)K3Na3 octahedra, edges with six equivalent Cl(1)K3Na3 octahedra, and edges with six equivalent Cl(2)K6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_K2NaCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.274 _cell_length_b 4.274 _cell_length_c 10.571 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NaCl3 _chemical_formula_sum 'K2 Na1 Cl3' _cell_volume 167.223 _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 0.333 0.667 0.679 1.0 K K1 1 0.667 0.333 0.321 1.0 Na Na2 1 0.000 0.000 0.000 1.0 Cl Cl3 1 0.333 0.667 0.143 1.0 Cl Cl4 1 0.667 0.333 0.857 1.0 Cl Cl5 1 0.000 0.000 0.500 1.0 [/CIF]

MgPr2S4

P-1

triclinic

MgPr2S4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form MgS4 tetrahedra that share a cornercorner with one Mg(2)S6 octahedra, corners with two equivalent Pr(2)S6 octahedra, corners with three equivalent Pr(1)S5 trigonal bipyramids, and corners with three equivalent Pr(4)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-66°. In the second Mg site, Mg(2) is bonded to one S(2), one S(7), two equivalent S(1), and two equivalent S(8) atoms to form distorted MgS6 octahedra that share a cornercorner with one Mg(1)S4 tetrahedra, a cornercorner with one Pr(4)S5 trigonal bipyramid, corners with two equivalent Pr(1)S5 trigonal bipyramids, edges with two equivalent Mg(2)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one S(1), one S(3), one S(4), one S(5), and one S(6) atom to form distorted PrS5 trigonal bipyramids that share a cornercorner with one Pr(2)S6 octahedra, corners with two equivalent Mg(2)S6 octahedra, corners with three equivalent Mg(1)S4 tetrahedra, corners with two equivalent Pr(4)S5 trigonal bipyramids, and an edgeedge with one Pr(4)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 62-65°. In the second Pr site, Pr(2) is bonded to one S(1), one S(8), two equivalent S(2), and two equivalent S(7) atoms to form distorted PrS6 octahedra that share corners with two equivalent Mg(1)S4 tetrahedra, a cornercorner with one Pr(1)S5 trigonal bipyramid, corners with two equivalent Pr(4)S5 trigonal bipyramids, edges with two equivalent Pr(2)S6 octahedra, and edges with four equivalent Mg(2)S6 octahedra. In the third Pr site, Pr(3) is bonded in a 5-coordinate geometry to one S(3), one S(4), one S(8), and two equivalent S(6) atoms. In the fourth Pr site, Pr(4) is bonded to one S(3), one S(4), one S(7), and two equivalent S(5) atoms to form distorted PrS5 trigonal bipyramids that share a cornercorner with one Mg(2)S6 octahedra, corners with two equivalent Pr(2)S6 octahedra, corners with three equivalent Mg(1)S4 tetrahedra, corners with two equivalent Pr(1)S5 trigonal bipyramids, an edgeedge with one Pr(1)S5 trigonal bipyramid, and an edgeedge with one Pr(4)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-65°. There are eight inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(2), one Pr(1), and one Pr(2) atom to form SPr2Mg2 tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, a cornercorner with one S(5)Pr3Mg tetrahedra, a cornercorner with one S(6)Pr3Mg tetrahedra, corners with two equivalent S(2)Pr2Mg2 tetrahedra, corners with three equivalent S(8)Pr2Mg2 tetrahedra, corners with four equivalent S(7)Pr3Mg tetrahedra, an edgeedge with one S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(2)Pr2Mg2 tetrahedra, and an edgeedge with one S(8)Pr2Mg2 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Mg(2), and two equivalent Pr(2) atoms to form SPr2Mg2 tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, a cornercorner with one S(5)Pr3Mg tetrahedra, a cornercorner with one S(6)Pr3Mg tetrahedra, corners with two equivalent S(1)Pr2Mg2 tetrahedra, corners with three equivalent S(7)Pr3Mg tetrahedra, corners with four equivalent S(8)Pr2Mg2 tetrahedra, an edgeedge with one S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(2)Pr2Mg2 tetrahedra, and an edgeedge with one S(7)Pr3Mg tetrahedra. In the third S site, S(3) is bonded to one Mg(1), one Pr(1), one Pr(3), and one Pr(4) atom to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(1)Pr2Mg2 tetrahedra, a cornercorner with one S(2)Pr2Mg2 tetrahedra, a cornercorner with one S(8)Pr2Mg2 tetrahedra, a cornercorner with one S(7)Pr3Mg tetrahedra, corners with two equivalent S(5)Pr3Mg tetrahedra, corners with two equivalent S(6)Pr3Mg tetrahedra, an edgeedge with one S(5)Pr3Mg tetrahedra, and an edgeedge with one S(6)Pr3Mg tetrahedra. In the fourth S site, S(4) is bonded in a trigonal planar geometry to one Pr(1), one Pr(3), and one Pr(4) atom. In the fifth S site, S(5) is bonded to one Mg(1), one Pr(1), and two equivalent Pr(4) atoms to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(1)Pr2Mg2 tetrahedra, a cornercorner with one S(2)Pr2Mg2 tetrahedra, corners with two equivalent S(3)Pr3Mg tetrahedra, corners with two equivalent S(6)Pr3Mg tetrahedra, corners with two equivalent S(7)Pr3Mg tetrahedra, an edgeedge with one S(3)Pr3Mg tetrahedra, and an edgeedge with one S(5)Pr3Mg tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one Pr(1), and two equivalent Pr(3) atoms to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(1)Pr2Mg2 tetrahedra, a cornercorner with one S(2)Pr2Mg2 tetrahedra, corners with two equivalent S(8)Pr2Mg2 tetrahedra, corners with two equivalent S(3)Pr3Mg tetrahedra, corners with two equivalent S(5)Pr3Mg tetrahedra, an edgeedge with one S(3)Pr3Mg tetrahedra, and an edgeedge with one S(6)Pr3Mg tetrahedra. In the seventh S site, S(7) is bonded to one Mg(2), one Pr(4), and two equivalent Pr(2) atoms to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, corners with two equivalent S(8)Pr2Mg2 tetrahedra, corners with two equivalent S(5)Pr3Mg tetrahedra, corners with three equivalent S(2)Pr2Mg2 tetrahedra, corners with four equivalent S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(2)Pr2Mg2 tetrahedra, an edgeedge with one S(8)Pr2Mg2 tetrahedra, and an edgeedge with one S(7)Pr3Mg tetrahedra. In the eighth S site, S(8) is bonded to two equivalent Mg(2), one Pr(2), and one Pr(3) atom to form SPr2Mg2 tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, corners with two equivalent S(6)Pr3Mg tetrahedra, corners with two equivalent S(7)Pr3Mg tetrahedra, corners with three equivalent S(1)Pr2Mg2 tetrahedra, corners with four equivalent S(2)Pr2Mg2 tetrahedra, an edgeedge with one S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(8)Pr2Mg2 tetrahedra, and an edgeedge with one S(7)Pr3Mg tetrahedra.

MgPr2S4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form MgS4 tetrahedra that share a cornercorner with one Mg(2)S6 octahedra, corners with two equivalent Pr(2)S6 octahedra, corners with three equivalent Pr(1)S5 trigonal bipyramids, and corners with three equivalent Pr(4)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-66°. The Mg(1)-S(2) bond length is 2.42 Å. The Mg(1)-S(3) bond length is 2.49 Å. The Mg(1)-S(5) bond length is 2.52 Å. The Mg(1)-S(6) bond length is 2.49 Å. In the second Mg site, Mg(2) is bonded to one S(2), one S(7), two equivalent S(1), and two equivalent S(8) atoms to form distorted MgS6 octahedra that share a cornercorner with one Mg(1)S4 tetrahedra, a cornercorner with one Pr(4)S5 trigonal bipyramid, corners with two equivalent Pr(1)S5 trigonal bipyramids, edges with two equivalent Mg(2)S6 octahedra, and edges with four equivalent Pr(2)S6 octahedra. The Mg(2)-S(2) bond length is 2.75 Å. The Mg(2)-S(7) bond length is 3.05 Å. There is one shorter (2.73 Å) and one longer (2.85 Å) Mg(2)-S(1) bond length. There is one shorter (2.75 Å) and one longer (2.76 Å) Mg(2)-S(8) bond length. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one S(1), one S(3), one S(4), one S(5), and one S(6) atom to form distorted PrS5 trigonal bipyramids that share a cornercorner with one Pr(2)S6 octahedra, corners with two equivalent Mg(2)S6 octahedra, corners with three equivalent Mg(1)S4 tetrahedra, corners with two equivalent Pr(4)S5 trigonal bipyramids, and an edgeedge with one Pr(4)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 62-65°. The Pr(1)-S(1) bond length is 2.70 Å. The Pr(1)-S(3) bond length is 3.14 Å. The Pr(1)-S(4) bond length is 2.68 Å. The Pr(1)-S(5) bond length is 2.77 Å. The Pr(1)-S(6) bond length is 2.75 Å. In the second Pr site, Pr(2) is bonded to one S(1), one S(8), two equivalent S(2), and two equivalent S(7) atoms to form distorted PrS6 octahedra that share corners with two equivalent Mg(1)S4 tetrahedra, a cornercorner with one Pr(1)S5 trigonal bipyramid, corners with two equivalent Pr(4)S5 trigonal bipyramids, edges with two equivalent Pr(2)S6 octahedra, and edges with four equivalent Mg(2)S6 octahedra. The Pr(2)-S(1) bond length is 2.90 Å. The Pr(2)-S(8) bond length is 2.96 Å. There is one shorter (2.93 Å) and one longer (2.98 Å) Pr(2)-S(2) bond length. Both Pr(2)-S(7) bond lengths are 2.92 Å. In the third Pr site, Pr(3) is bonded in a 5-coordinate geometry to one S(3), one S(4), one S(8), and two equivalent S(6) atoms. The Pr(3)-S(3) bond length is 2.74 Å. The Pr(3)-S(4) bond length is 2.67 Å. The Pr(3)-S(8) bond length is 2.71 Å. There is one shorter (2.73 Å) and one longer (3.15 Å) Pr(3)-S(6) bond length. In the fourth Pr site, Pr(4) is bonded to one S(3), one S(4), one S(7), and two equivalent S(5) atoms to form distorted PrS5 trigonal bipyramids that share a cornercorner with one Mg(2)S6 octahedra, corners with two equivalent Pr(2)S6 octahedra, corners with three equivalent Mg(1)S4 tetrahedra, corners with two equivalent Pr(1)S5 trigonal bipyramids, an edgeedge with one Pr(1)S5 trigonal bipyramid, and an edgeedge with one Pr(4)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-65°. The Pr(4)-S(3) bond length is 2.72 Å. The Pr(4)-S(4) bond length is 2.66 Å. The Pr(4)-S(7) bond length is 2.70 Å. There is one shorter (2.75 Å) and one longer (3.13 Å) Pr(4)-S(5) bond length. There are eight inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(2), one Pr(1), and one Pr(2) atom to form SPr2Mg2 tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, a cornercorner with one S(5)Pr3Mg tetrahedra, a cornercorner with one S(6)Pr3Mg tetrahedra, corners with two equivalent S(2)Pr2Mg2 tetrahedra, corners with three equivalent S(8)Pr2Mg2 tetrahedra, corners with four equivalent S(7)Pr3Mg tetrahedra, an edgeedge with one S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(2)Pr2Mg2 tetrahedra, and an edgeedge with one S(8)Pr2Mg2 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Mg(2), and two equivalent Pr(2) atoms to form SPr2Mg2 tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, a cornercorner with one S(5)Pr3Mg tetrahedra, a cornercorner with one S(6)Pr3Mg tetrahedra, corners with two equivalent S(1)Pr2Mg2 tetrahedra, corners with three equivalent S(7)Pr3Mg tetrahedra, corners with four equivalent S(8)Pr2Mg2 tetrahedra, an edgeedge with one S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(2)Pr2Mg2 tetrahedra, and an edgeedge with one S(7)Pr3Mg tetrahedra. In the third S site, S(3) is bonded to one Mg(1), one Pr(1), one Pr(3), and one Pr(4) atom to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(1)Pr2Mg2 tetrahedra, a cornercorner with one S(2)Pr2Mg2 tetrahedra, a cornercorner with one S(8)Pr2Mg2 tetrahedra, a cornercorner with one S(7)Pr3Mg tetrahedra, corners with two equivalent S(5)Pr3Mg tetrahedra, corners with two equivalent S(6)Pr3Mg tetrahedra, an edgeedge with one S(5)Pr3Mg tetrahedra, and an edgeedge with one S(6)Pr3Mg tetrahedra. In the fourth S site, S(4) is bonded in a trigonal planar geometry to one Pr(1), one Pr(3), and one Pr(4) atom. In the fifth S site, S(5) is bonded to one Mg(1), one Pr(1), and two equivalent Pr(4) atoms to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(1)Pr2Mg2 tetrahedra, a cornercorner with one S(2)Pr2Mg2 tetrahedra, corners with two equivalent S(3)Pr3Mg tetrahedra, corners with two equivalent S(6)Pr3Mg tetrahedra, corners with two equivalent S(7)Pr3Mg tetrahedra, an edgeedge with one S(3)Pr3Mg tetrahedra, and an edgeedge with one S(5)Pr3Mg tetrahedra. In the sixth S site, S(6) is bonded to one Mg(1), one Pr(1), and two equivalent Pr(3) atoms to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(1)Pr2Mg2 tetrahedra, a cornercorner with one S(2)Pr2Mg2 tetrahedra, corners with two equivalent S(8)Pr2Mg2 tetrahedra, corners with two equivalent S(3)Pr3Mg tetrahedra, corners with two equivalent S(5)Pr3Mg tetrahedra, an edgeedge with one S(3)Pr3Mg tetrahedra, and an edgeedge with one S(6)Pr3Mg tetrahedra. In the seventh S site, S(7) is bonded to one Mg(2), one Pr(4), and two equivalent Pr(2) atoms to form distorted SPr3Mg tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, corners with two equivalent S(8)Pr2Mg2 tetrahedra, corners with two equivalent S(5)Pr3Mg tetrahedra, corners with three equivalent S(2)Pr2Mg2 tetrahedra, corners with four equivalent S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(2)Pr2Mg2 tetrahedra, an edgeedge with one S(8)Pr2Mg2 tetrahedra, and an edgeedge with one S(7)Pr3Mg tetrahedra. In the eighth S site, S(8) is bonded to two equivalent Mg(2), one Pr(2), and one Pr(3) atom to form SPr2Mg2 tetrahedra that share a cornercorner with one S(3)Pr3Mg tetrahedra, corners with two equivalent S(6)Pr3Mg tetrahedra, corners with two equivalent S(7)Pr3Mg tetrahedra, corners with three equivalent S(1)Pr2Mg2 tetrahedra, corners with four equivalent S(2)Pr2Mg2 tetrahedra, an edgeedge with one S(1)Pr2Mg2 tetrahedra, an edgeedge with one S(8)Pr2Mg2 tetrahedra, and an edgeedge with one S(7)Pr3Mg tetrahedra.

[CIF] data_Pr2MgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.671 _cell_length_b 8.942 _cell_length_c 12.004 _cell_angle_alpha 79.582 _cell_angle_beta 83.401 _cell_angle_gamma 91.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2MgS4 _chemical_formula_sum 'Pr8 Mg4 S16' _cell_volume 803.838 _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 Pr Pr0 1 0.137 0.705 0.659 1.0 Pr Pr1 1 0.863 0.295 0.341 1.0 Pr Pr2 1 0.247 0.869 0.998 1.0 Pr Pr3 1 0.753 0.131 0.002 1.0 Pr Pr4 1 0.368 0.553 0.335 1.0 Pr Pr5 1 0.632 0.447 0.665 1.0 Pr Pr6 1 0.361 0.029 0.344 1.0 Pr Pr7 1 0.639 0.971 0.656 1.0 Mg Mg8 1 0.139 0.207 0.685 1.0 Mg Mg9 1 0.861 0.793 0.315 1.0 Mg Mg10 1 0.250 0.387 0.994 1.0 Mg Mg11 1 0.750 0.613 0.006 1.0 S S12 1 0.097 0.639 0.890 1.0 S S13 1 0.903 0.361 0.110 1.0 S S14 1 0.116 0.167 0.890 1.0 S S15 1 0.884 0.833 0.110 1.0 S S16 1 0.149 0.772 0.393 1.0 S S17 1 0.851 0.228 0.607 1.0 S S18 1 0.199 0.281 0.380 1.0 S S19 1 0.801 0.719 0.620 1.0 S S20 1 0.297 0.994 0.610 1.0 S S21 1 0.703 0.006 0.390 1.0 S S22 1 0.300 0.453 0.602 1.0 S S23 1 0.700 0.547 0.398 1.0 S S24 1 0.393 0.093 0.114 1.0 S S25 1 0.607 0.907 0.886 1.0 S S26 1 0.405 0.588 0.105 1.0 S S27 1 0.595 0.412 0.895 1.0 [/CIF]

Sr2MgZn2Sn2(PO4)4

P-1

triclinic

Sr2MgZn2Sn2(PO4)4 crystallizes in the triclinic P-1 space group. Sr(1) is bonded to one O(2), one O(3), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Sr(1)O7 pentagonal bipyramids, and an edgeedge with one P(1)O4 tetrahedra. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Zn(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(7) atom. Sn(1) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sr(1)O7 pentagonal bipyramids and an edgeedge with one Sr(1)O7 pentagonal bipyramid. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Sr(1)O7 pentagonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Sr(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Zn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Sn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zn(1), one Sn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one P(2) atom.

Sr2MgZn2Sn2(PO4)4 crystallizes in the triclinic P-1 space group. Sr(1) is bonded to one O(2), one O(3), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Sr(1)O7 pentagonal bipyramids, and an edgeedge with one P(1)O4 tetrahedra. The Sr(1)-O(2) bond length is 2.63 Å. The Sr(1)-O(3) bond length is 2.90 Å. The Sr(1)-O(8) bond length is 2.47 Å. There is one shorter (2.51 Å) and one longer (2.68 Å) Sr(1)-O(1) bond length. There is one shorter (2.54 Å) and one longer (2.67 Å) Sr(1)-O(6) bond length. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Mg(1)-O(4) bond lengths are 2.00 Å. Both Mg(1)-O(5) bond lengths are 2.00 Å. Zn(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(7) atom. The Zn(1)-O(2) bond length is 2.06 Å. The Zn(1)-O(4) bond length is 2.33 Å. The Zn(1)-O(7) bond length is 2.34 Å. Sn(1) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(7) atom. The Sn(1)-O(3) bond length is 2.09 Å. The Sn(1)-O(5) bond length is 2.15 Å. The Sn(1)-O(7) bond length is 2.22 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sr(1)O7 pentagonal bipyramids and an edgeedge with one Sr(1)O7 pentagonal bipyramid. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(7) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Sr(1)O7 pentagonal bipyramids. The P(2)-O(4) bond length is 1.58 Å. The P(2)-O(5) bond length is 1.64 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.52 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Sr(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Zn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Sn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zn(1), one Sn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one P(2) atom.

[CIF] data_Sr2MgZn2Sn2(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.608 _cell_length_b 7.904 _cell_length_c 9.737 _cell_angle_alpha 107.020 _cell_angle_beta 103.163 _cell_angle_gamma 86.480 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgZn2Sn2(PO4)4 _chemical_formula_sum 'Sr2 Mg1 Zn2 Sn2 P4 O16' _cell_volume 401.848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.123 0.745 0.983 1.0 Sr Sr1 1 0.877 0.255 0.017 1.0 Mg Mg2 1 0.000 0.000 0.500 1.0 Zn Zn3 1 0.030 0.435 0.603 1.0 Zn Zn4 1 0.970 0.565 0.397 1.0 Sn Sn5 1 0.592 0.819 0.575 1.0 Sn Sn6 1 0.408 0.181 0.425 1.0 P P7 1 0.406 0.474 0.241 1.0 P P8 1 0.594 0.526 0.759 1.0 P P9 1 0.738 0.935 0.229 1.0 P P10 1 0.262 0.065 0.771 1.0 O O11 1 0.770 0.497 0.895 1.0 O O12 1 0.677 0.456 0.228 1.0 O O13 1 0.691 0.705 0.747 1.0 O O14 1 0.086 0.189 0.692 1.0 O O15 1 0.323 0.544 0.772 1.0 O O16 1 0.242 0.886 0.631 1.0 O O17 1 0.758 0.114 0.369 1.0 O O18 1 0.152 0.025 0.888 1.0 O O19 1 0.309 0.295 0.253 1.0 O O20 1 0.848 0.975 0.112 1.0 O O21 1 0.230 0.503 0.105 1.0 O O22 1 0.371 0.617 0.388 1.0 O O23 1 0.629 0.383 0.612 1.0 O O24 1 0.470 0.882 0.186 1.0 O O25 1 0.914 0.811 0.308 1.0 O O26 1 0.530 0.118 0.814 1.0 [/CIF]

LiTiRh2

Fm-3m

cubic

LiTiRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Ti(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 four equivalent Li(1) and four equivalent Ti(1) atoms.

LiTiRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Li(1)-Rh(1) bond lengths are 2.59 Å. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Ti(1)-Rh(1) bond lengths are 2.59 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Ti(1) atoms.

[CIF] data_LiTiRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.229 _cell_length_b 4.229 _cell_length_c 4.229 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiRh2 _chemical_formula_sum 'Li1 Ti1 Rh2' _cell_volume 53.487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.250 0.250 1.0 Ti Ti1 1 0.750 0.750 0.750 1.0 Rh Rh2 1 0.000 0.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

MgHo2Os

Fm-3m

cubic

MgHo2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ho(1) and six equivalent Os(1) atoms. Ho(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Os(1) atoms. Os(1) is bonded in a body-centered cubic geometry to six equivalent Mg(1) and eight equivalent Ho(1) atoms.

MgHo2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ho(1) and six equivalent Os(1) atoms. All Mg(1)-Ho(1) bond lengths are 3.05 Å. All Mg(1)-Os(1) bond lengths are 3.52 Å. Ho(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Os(1) atoms. All Ho(1)-Os(1) bond lengths are 3.05 Å. Os(1) is bonded in a body-centered cubic geometry to six equivalent Mg(1) and eight equivalent Ho(1) atoms.

[CIF] data_Ho2MgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.979 _cell_length_b 4.979 _cell_length_c 4.979 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2MgOs _chemical_formula_sum 'Ho2 Mg1 Os1' _cell_volume 87.284 _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 0.250 0.250 0.250 1.0 Ho Ho1 1 0.750 0.750 0.750 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Os Os3 1 0.000 0.000 0.000 1.0 [/CIF]

SrLu2O4

Pnma

orthorhombic

SrLu2O4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the second Lu site, Lu(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Lu(1), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Sr(1) and three equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Sr(1) and three equivalent Lu(2) atoms to form a mixture of corner and edge-sharing OSr2Lu3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Lu(2), and two equivalent Lu(1) atoms.

SrLu2O4 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There is one shorter (2.74 Å) and one longer (2.79 Å) Sr(1)-O(1) bond length. Both Sr(1)-O(2) bond lengths are 2.58 Å. Both Sr(1)-O(3) bond lengths are 2.57 Å. Both Sr(1)-O(4) bond lengths are 2.71 Å. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. The Lu(1)-O(1) bond length is 2.19 Å. Both Lu(1)-O(4) bond lengths are 2.23 Å. There is one shorter (2.18 Å) and two longer (2.25 Å) Lu(1)-O(2) bond lengths. In the second Lu site, Lu(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. The Lu(2)-O(4) bond length is 2.21 Å. Both Lu(2)-O(1) bond lengths are 2.16 Å. There is one shorter (2.23 Å) and two longer (2.27 Å) Lu(2)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Lu(1), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Sr(1) and three equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Sr(1) and three equivalent Lu(2) atoms to form a mixture of corner and edge-sharing OSr2Lu3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Lu(2), and two equivalent Lu(1) atoms.

[CIF] data_SrLu2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.310 _cell_length_b 9.912 _cell_length_c 11.651 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLu2O4 _chemical_formula_sum 'Sr4 Lu8 O16' _cell_volume 382.242 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.750 0.246 0.651 1.0 Sr Sr1 1 0.250 0.254 0.151 1.0 Sr Sr2 1 0.750 0.746 0.849 1.0 Sr Sr3 1 0.250 0.754 0.349 1.0 Lu Lu4 1 0.750 0.073 0.888 1.0 Lu Lu5 1 0.750 0.079 0.391 1.0 Lu Lu6 1 0.250 0.421 0.891 1.0 Lu Lu7 1 0.250 0.427 0.388 1.0 Lu Lu8 1 0.750 0.573 0.612 1.0 Lu Lu9 1 0.750 0.579 0.109 1.0 Lu Lu10 1 0.250 0.921 0.609 1.0 Lu Lu11 1 0.250 0.927 0.112 1.0 O O12 1 0.250 0.019 0.283 1.0 O O13 1 0.750 0.075 0.076 1.0 O O14 1 0.250 0.121 0.520 1.0 O O15 1 0.250 0.210 0.832 1.0 O O16 1 0.750 0.290 0.332 1.0 O O17 1 0.750 0.379 0.020 1.0 O O18 1 0.250 0.425 0.576 1.0 O O19 1 0.750 0.481 0.783 1.0 O O20 1 0.250 0.519 0.217 1.0 O O21 1 0.750 0.575 0.424 1.0 O O22 1 0.250 0.621 0.980 1.0 O O23 1 0.250 0.710 0.668 1.0 O O24 1 0.750 0.790 0.168 1.0 O O25 1 0.750 0.879 0.480 1.0 O O26 1 0.250 0.925 0.924 1.0 O O27 1 0.750 0.981 0.717 1.0 [/CIF]

Sr2TbWO6

Fm-3m

cubic

Sr2TbWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Tb(1), and one W(1) atom.

Sr2TbWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Tb(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.98 Å. Tb(1) is bonded to six equivalent O(1) atoms to form TbO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tb(1)-O(1) bond lengths are 2.22 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 1.99 Å. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Tb(1), and one W(1) atom.

[CIF] data_Sr2TbWO6 _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 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TbWO6 _chemical_formula_sum 'Sr2 Tb1 W1 O6' _cell_volume 149.590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Tb Tb2 1 0.000 0.000 0.000 1.0 W W3 1 0.500 0.500 0.500 1.0 O O4 1 0.736 0.264 0.264 1.0 O O5 1 0.264 0.736 0.736 1.0 O O6 1 0.736 0.264 0.736 1.0 O O7 1 0.264 0.736 0.264 1.0 O O8 1 0.736 0.736 0.264 1.0 O O9 1 0.264 0.264 0.736 1.0 [/CIF]

Li2PdGe

F-43m

cubic

Li2PdGe is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Pd(1) and six equivalent Ge(1) atoms to form distorted LiGe6Pd4 tetrahedra that share corners with six equivalent Li(1)Ge6Pd4 tetrahedra, edges with twelve equivalent Li(2)Ge4Pd6 tetrahedra, faces with four equivalent Li(2)Ge4Pd6 tetrahedra, and faces with twelve equivalent Li(1)Ge6Pd4 tetrahedra. In the second Li site, Li(2) is bonded to six equivalent Pd(1) and four equivalent Ge(1) atoms to form distorted LiGe4Pd6 tetrahedra that share corners with six equivalent Li(2)Ge4Pd6 tetrahedra, edges with twelve equivalent Li(1)Ge6Pd4 tetrahedra, faces with four equivalent Li(1)Ge6Pd4 tetrahedra, and faces with twelve equivalent Li(2)Ge4Pd6 tetrahedra. Pd(1) is bonded in a 14-coordinate geometry to four equivalent Li(1), six equivalent Li(2), and four equivalent Ge(1) atoms. Ge(1) is bonded in a 14-coordinate geometry to four equivalent Li(2), six equivalent Li(1), and four equivalent Pd(1) atoms.

Li2PdGe is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Pd(1) and six equivalent Ge(1) atoms to form distorted LiGe6Pd4 tetrahedra that share corners with six equivalent Li(1)Ge6Pd4 tetrahedra, edges with twelve equivalent Li(2)Ge4Pd6 tetrahedra, faces with four equivalent Li(2)Ge4Pd6 tetrahedra, and faces with twelve equivalent Li(1)Ge6Pd4 tetrahedra. All Li(1)-Pd(1) bond lengths are 2.60 Å. All Li(1)-Ge(1) bond lengths are 3.01 Å. In the second Li site, Li(2) is bonded to six equivalent Pd(1) and four equivalent Ge(1) atoms to form distorted LiGe4Pd6 tetrahedra that share corners with six equivalent Li(2)Ge4Pd6 tetrahedra, edges with twelve equivalent Li(1)Ge6Pd4 tetrahedra, faces with four equivalent Li(1)Ge6Pd4 tetrahedra, and faces with twelve equivalent Li(2)Ge4Pd6 tetrahedra. All Li(2)-Pd(1) bond lengths are 3.01 Å. All Li(2)-Ge(1) bond lengths are 2.60 Å. Pd(1) is bonded in a 14-coordinate geometry to four equivalent Li(1), six equivalent Li(2), and four equivalent Ge(1) atoms. All Pd(1)-Ge(1) bond lengths are 2.60 Å. Ge(1) is bonded in a 14-coordinate geometry to four equivalent Li(2), six equivalent Li(1), and four equivalent Pd(1) atoms.

[CIF] data_Li2GePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.253 _cell_length_b 4.253 _cell_length_c 4.253 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GePd _chemical_formula_sum 'Li2 Ge1 Pd1' _cell_volume 54.382 _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 0.500 0.500 1.0 Li Li1 1 0.750 0.750 0.750 1.0 Ge Ge2 1 0.000 0.000 0.000 1.0 Pd Pd3 1 0.250 0.250 0.250 1.0 [/CIF]

YbTaO4

P2/c

monoclinic

YbTaO4 crystallizes in the monoclinic P2/c space group. Yb(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Yb(1) and one Ta(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ta(1) atoms.

YbTaO4 crystallizes in the monoclinic P2/c space group. Yb(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.43 Å) and two longer (2.59 Å) Yb(1)-O(1) bond lengths. There are two shorter (2.29 Å) and two longer (2.30 Å) Yb(1)-O(2) bond lengths. Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Ta(1)-O(2) bond lengths are 1.83 Å. There are two shorter (1.97 Å) and two longer (2.31 Å) Ta(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Yb(1) and one Ta(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ta(1) atoms.

[CIF] data_YbTaO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.978 _cell_length_b 5.485 _cell_length_c 5.506 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 95.815 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbTaO4 _chemical_formula_sum 'Yb2 Ta2 O8' _cell_volume 149.547 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.750 0.775 1.0 Yb Yb1 1 0.000 0.250 0.225 1.0 Ta Ta2 1 0.500 0.250 0.720 1.0 Ta Ta3 1 0.500 0.750 0.280 1.0 O O4 1 0.716 0.015 0.561 1.0 O O5 1 0.284 0.485 0.561 1.0 O O6 1 0.284 0.985 0.439 1.0 O O7 1 0.716 0.515 0.439 1.0 O O8 1 0.248 0.594 0.077 1.0 O O9 1 0.752 0.906 0.077 1.0 O O10 1 0.752 0.406 0.923 1.0 O O11 1 0.248 0.094 0.923 1.0 [/CIF]

(Fe(SO3)6)2(N2)9

P-1

triclinic

(Fe(SO3)6)2(N2)9 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of nine ammonia atoms and one Fe(SO3)6 cluster. In the Fe(SO3)6 cluster, Fe(1) is bonded in an octahedral geometry to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(7) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(5), and one O(8) atom. In the third S site, S(3) is bonded in a trigonal planar geometry to one O(9) and two equivalent O(3,6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(2) atom. In the third O site, O(3,6) is bonded in a single-bond geometry to one S(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the eighth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(3) atom.

(Fe(SO3)6)2(N2)9 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of nine ammonia atoms and one Fe(SO3)6 cluster. In the Fe(SO3)6 cluster, Fe(1) is bonded in an octahedral geometry to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. Both Fe(1)-O(7) bond lengths are 2.29 Å. Both Fe(1)-O(8) bond lengths are 1.96 Å. Both Fe(1)-O(9) bond lengths are 2.32 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(7) atom. The S(1)-O(1) bond length is 1.43 Å. The S(1)-O(4) bond length is 1.43 Å. The S(1)-O(7) bond length is 1.45 Å. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(5), and one O(8) atom. The S(2)-O(2) bond length is 1.46 Å. The S(2)-O(5) bond length is 1.47 Å. The S(2)-O(8) bond length is 1.56 Å. In the third S site, S(3) is bonded in a trigonal planar geometry to one O(9) and two equivalent O(3,6) atoms. The S(3)-O(9) bond length is 1.44 Å. Both S(3)-O(3,6) bond lengths are 1.43 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(2) atom. In the third O site, O(3,6) is bonded in a single-bond geometry to one S(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the eighth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(3) atom.

[CIF] data_FeS6(NO2)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.263 _cell_length_b 10.695 _cell_length_c 11.094 _cell_angle_alpha 118.723 _cell_angle_beta 89.130 _cell_angle_gamma 92.375 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeS6(NO2)9 _chemical_formula_sum 'Fe1 S6 N9 O18' _cell_volume 755.099 _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 0.000 0.000 0.000 1.0 S S1 1 0.797 0.019 0.712 1.0 S S2 1 0.840 0.692 0.975 1.0 S S3 1 0.794 0.289 0.306 1.0 S S4 1 0.203 0.981 0.288 1.0 S S5 1 0.160 0.308 0.025 1.0 S S6 1 0.206 0.711 0.694 1.0 N N7 1 0.650 0.658 0.617 1.0 N N8 1 0.653 0.951 0.337 1.0 N N9 1 0.653 0.386 0.046 1.0 N N10 1 0.350 0.342 0.383 1.0 N N11 1 0.347 0.049 0.663 1.0 N N12 1 0.347 0.614 0.954 1.0 N N13 1 0.016 0.667 0.333 1.0 N N14 1 0.984 0.333 0.667 1.0 N N15 1 0.500 0.000 0.000 1.0 O O16 1 0.817 0.909 0.573 1.0 O O17 1 0.800 0.679 0.098 1.0 O O18 1 0.813 0.436 0.337 1.0 O O19 1 0.183 0.091 0.427 1.0 O O20 1 0.200 0.321 0.902 1.0 O O21 1 0.187 0.564 0.663 1.0 O O22 1 0.743 0.159 0.747 1.0 O O23 1 0.732 0.605 0.849 1.0 O O24 1 0.743 0.249 0.409 1.0 O O25 1 0.257 0.841 0.253 1.0 O O26 1 0.268 0.395 0.151 1.0 O O27 1 0.257 0.751 0.591 1.0 O O28 1 0.832 0.984 0.820 1.0 O O29 1 0.844 0.852 0.011 1.0 O O30 1 0.828 0.179 0.168 1.0 O O31 1 0.168 0.016 0.180 1.0 O O32 1 0.156 0.148 0.989 1.0 O O33 1 0.172 0.821 0.832 1.0 [/CIF]

YbCuSi

P6_3/mmc

hexagonal

YbCuSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to six equivalent Cu(1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing YbCu6Si6 cuboctahedra. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Yb(1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent Yb(1) and three equivalent Cu(1) atoms.

YbCuSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to six equivalent Cu(1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing YbCu6Si6 cuboctahedra. All Yb(1)-Cu(1) bond lengths are 3.08 Å. All Yb(1)-Si(1) bond lengths are 3.08 Å. Cu(1) is bonded in a 9-coordinate geometry to six equivalent Yb(1) and three equivalent Si(1) atoms. All Cu(1)-Si(1) bond lengths are 2.34 Å. Si(1) is bonded in a 9-coordinate geometry to six equivalent Yb(1) and three equivalent Cu(1) atoms.

[CIF] data_YbCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.045 _cell_length_b 4.045 _cell_length_c 8.035 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCuSi _chemical_formula_sum 'Yb2 Cu2 Si2' _cell_volume 113.881 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.500 1.0 Yb Yb1 1 0.000 0.000 0.000 1.0 Cu Cu2 1 0.333 0.667 0.250 1.0 Cu Cu3 1 0.667 0.333 0.750 1.0 Si Si4 1 0.667 0.333 0.250 1.0 Si Si5 1 0.333 0.667 0.750 1.0 [/CIF]

Ta5Al3

P6_3/mcm

hexagonal

Ta5Al3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 8-coordinate geometry to two equivalent Ta(1) and six equivalent Al(1) atoms. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to five equivalent Al(1) atoms. Al(1) is bonded in a 9-coordinate geometry to four equivalent Ta(1) and five equivalent Ta(2) atoms.

Ta5Al3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 8-coordinate geometry to two equivalent Ta(1) and six equivalent Al(1) atoms. Both Ta(1)-Ta(1) bond lengths are 2.62 Å. All Ta(1)-Al(1) bond lengths are 2.71 Å. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to five equivalent Al(1) atoms. There are a spread of Ta(2)-Al(1) bond distances ranging from 2.75-2.95 Å. Al(1) is bonded in a 9-coordinate geometry to four equivalent Ta(1) and five equivalent Ta(2) atoms.

[CIF] data_Ta5Al3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.819 _cell_length_b 7.819 _cell_length_c 5.234 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta5Al3 _chemical_formula_sum 'Ta10 Al6' _cell_volume 277.119 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.667 0.333 0.500 1.0 Ta Ta1 1 0.333 0.667 0.500 1.0 Ta Ta2 1 0.333 0.667 0.000 1.0 Ta Ta3 1 0.667 0.333 0.000 1.0 Ta Ta4 1 0.770 0.770 0.250 1.0 Ta Ta5 1 0.230 0.000 0.250 1.0 Ta Ta6 1 0.000 0.230 0.250 1.0 Ta Ta7 1 0.230 0.230 0.750 1.0 Ta Ta8 1 0.770 0.000 0.750 1.0 Ta Ta9 1 0.000 0.770 0.750 1.0 Al Al10 1 0.405 0.405 0.250 1.0 Al Al11 1 0.595 0.000 0.250 1.0 Al Al12 1 0.000 0.595 0.250 1.0 Al Al13 1 0.595 0.595 0.750 1.0 Al Al14 1 0.405 0.000 0.750 1.0 Al Al15 1 0.000 0.405 0.750 1.0 [/CIF]

LiMnP2O7

P2_1/m

monoclinic

LiMnP2O7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, an edgeedge with one Mn(1)O6 octahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-50°. In the third P site, P(3) is bonded to one O(10), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. In the fourth P site, P(4) is bonded to one O(10), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are ten inequivalent O sites. In the first O site, O(9) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(4) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the eighth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the ninth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(3) atom. In the tenth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom.

LiMnP2O7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one Mn(1)O6 octahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. The Li(1)-O(2) bond length is 2.48 Å. The Li(1)-O(5) bond length is 2.40 Å. The Li(1)-O(6) bond length is 2.02 Å. The Li(1)-O(8) bond length is 2.31 Å. The Li(1)-O(9) bond length is 1.99 Å. Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, a cornercorner with one Li(1)O5 trigonal bipyramid, an edgeedge with one Mn(1)O6 octahedra, and an edgeedge with one Li(1)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 1.97 Å. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(4) bond length is 2.06 Å. The Mn(1)-O(5) bond length is 2.10 Å. The Mn(1)-O(7) bond length is 2.16 Å. The Mn(1)-O(8) bond length is 1.97 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. The P(1)-O(3) bond length is 1.61 Å. The P(1)-O(6) bond length is 1.50 Å. Both P(1)-O(2) bond lengths are 1.57 Å. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-50°. The P(2)-O(3) bond length is 1.60 Å. The P(2)-O(4) bond length is 1.59 Å. Both P(2)-O(5) bond lengths are 1.51 Å. In the third P site, P(3) is bonded to one O(10), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. The P(3)-O(10) bond length is 1.60 Å. The P(3)-O(7) bond length is 1.54 Å. Both P(3)-O(1) bond lengths are 1.52 Å. In the fourth P site, P(4) is bonded to one O(10), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. The P(4)-O(10) bond length is 1.60 Å. The P(4)-O(9) bond length is 1.50 Å. Both P(4)-O(8) bond lengths are 1.57 Å. There are ten inequivalent O sites. In the first O site, O(9) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(4) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the eighth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the ninth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(3) atom. In the tenth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(4) atom.

[CIF] data_LiMnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.465 _cell_length_b 6.632 _cell_length_c 9.109 _cell_angle_alpha 77.742 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnP2O7 _chemical_formula_sum 'Li4 Mn4 P8 O28' _cell_volume 499.721 _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 0.082 0.776 0.758 1.0 Li Li1 1 0.418 0.776 0.758 1.0 Li Li2 1 0.582 0.224 0.242 1.0 Li Li3 1 0.918 0.224 0.242 1.0 Mn Mn4 1 0.566 0.252 0.751 1.0 Mn Mn5 1 0.934 0.252 0.751 1.0 Mn Mn6 1 0.066 0.748 0.249 1.0 Mn Mn7 1 0.434 0.748 0.249 1.0 P P8 1 0.250 0.499 0.053 1.0 P P9 1 0.750 0.935 0.029 1.0 P P10 1 0.750 0.582 0.467 1.0 P P11 1 0.250 0.995 0.447 1.0 P P12 1 0.750 0.501 0.947 1.0 P P13 1 0.250 0.065 0.971 1.0 P P14 1 0.750 0.005 0.553 1.0 P P15 1 0.250 0.418 0.533 1.0 O O16 1 0.100 0.410 0.626 1.0 O O17 1 0.096 0.519 0.144 1.0 O O18 1 0.250 0.256 0.054 1.0 O O19 1 0.250 0.879 0.114 1.0 O O20 1 0.596 0.481 0.856 1.0 O O21 1 0.904 0.481 0.856 1.0 O O22 1 0.750 0.744 0.946 1.0 O O23 1 0.750 0.121 0.886 1.0 O O24 1 0.100 0.059 0.882 1.0 O O25 1 0.400 0.059 0.882 1.0 O O26 1 0.250 0.624 0.895 1.0 O O27 1 0.404 0.519 0.144 1.0 O O28 1 0.400 0.410 0.626 1.0 O O29 1 0.750 0.391 0.597 1.0 O O30 1 0.596 0.026 0.644 1.0 O O31 1 0.904 0.026 0.644 1.0 O O32 1 0.250 0.878 0.607 1.0 O O33 1 0.750 0.762 0.560 1.0 O O34 1 0.900 0.941 0.118 1.0 O O35 1 0.750 0.122 0.393 1.0 O O36 1 0.096 0.974 0.356 1.0 O O37 1 0.404 0.974 0.356 1.0 O O38 1 0.250 0.609 0.403 1.0 O O39 1 0.600 0.590 0.374 1.0 O O40 1 0.900 0.590 0.374 1.0 O O41 1 0.750 0.376 0.105 1.0 O O42 1 0.600 0.941 0.118 1.0 O O43 1 0.250 0.238 0.440 1.0 [/CIF]

Tm2TcZn

Fm-3m

cubic

Tm2TcZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a body-centered cubic geometry to four equivalent Tc(1) and four equivalent Zn(1) atoms. Tc(1) is bonded in a body-centered cubic geometry to eight equivalent Tm(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Tm(1) atoms.

Tm2TcZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded in a body-centered cubic geometry to four equivalent Tc(1) and four equivalent Zn(1) atoms. All Tm(1)-Tc(1) bond lengths are 2.98 Å. All Tm(1)-Zn(1) bond lengths are 2.98 Å. Tc(1) is bonded in a body-centered cubic geometry to eight equivalent Tm(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Tm(1) atoms.

[CIF] data_Tm2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.866 _cell_length_b 4.866 _cell_length_c 4.866 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2ZnTc _chemical_formula_sum 'Tm2 Zn1 Tc1' _cell_volume 81.473 _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 0.250 0.250 0.250 1.0 Tm Tm1 1 0.750 0.750 0.750 1.0 Zn Zn2 1 0.000 0.000 0.000 1.0 Tc Tc3 1 0.500 0.500 0.500 1.0 [/CIF]

SrPbGeO4

P2_12_12_1

orthorhombic

SrPbGeO4 crystallizes in the orthorhombic P2_12_12_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Pb(1) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. Ge(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Pb(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Pb(1), and one Ge(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Pb(1), and one Ge(1) atom.

SrPbGeO4 crystallizes in the orthorhombic P2_12_12_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There is one shorter (2.66 Å) and one longer (2.72 Å) Sr(1)-O(1) bond length. There is one shorter (2.49 Å) and one longer (2.65 Å) Sr(1)-O(2) bond length. There is one shorter (2.71 Å) and one longer (2.79 Å) Sr(1)-O(3) bond length. There is one shorter (2.57 Å) and one longer (2.73 Å) Sr(1)-O(4) bond length. Pb(1) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. The Pb(1)-O(1) bond length is 2.37 Å. The Pb(1)-O(3) bond length is 2.27 Å. The Pb(1)-O(4) bond length is 2.38 Å. Ge(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Ge(1)-O(1) bond length is 1.78 Å. The Ge(1)-O(2) bond length is 1.76 Å. The Ge(1)-O(3) bond length is 1.79 Å. The Ge(1)-O(4) bond length is 1.79 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Pb(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Sr(1) and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Pb(1), and one Ge(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Pb(1), and one Ge(1) atom.

[CIF] data_SrGePbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.069 _cell_length_b 7.420 _cell_length_c 10.063 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGePbO4 _chemical_formula_sum 'Sr4 Ge4 Pb4 O16' _cell_volume 453.123 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.481 0.749 0.791 1.0 Sr Sr1 1 0.981 0.751 0.209 1.0 Sr Sr2 1 0.019 0.251 0.291 1.0 Sr Sr3 1 0.519 0.249 0.709 1.0 Ge Ge4 1 0.524 0.962 0.087 1.0 Ge Ge5 1 0.024 0.538 0.913 1.0 Ge Ge6 1 0.976 0.038 0.587 1.0 Ge Ge7 1 0.476 0.462 0.413 1.0 Pb Pb8 1 0.434 0.938 0.409 1.0 Pb Pb9 1 0.934 0.562 0.591 1.0 Pb Pb10 1 0.066 0.062 0.909 1.0 Pb Pb11 1 0.566 0.438 0.091 1.0 O O12 1 0.455 0.061 0.931 1.0 O O13 1 0.955 0.439 0.069 1.0 O O14 1 0.045 0.939 0.431 1.0 O O15 1 0.545 0.561 0.569 1.0 O O16 1 0.752 0.051 0.174 1.0 O O17 1 0.252 0.449 0.826 1.0 O O18 1 0.748 0.949 0.674 1.0 O O19 1 0.248 0.551 0.326 1.0 O O20 1 0.605 0.737 0.049 1.0 O O21 1 0.105 0.763 0.951 1.0 O O22 1 0.895 0.263 0.549 1.0 O O23 1 0.395 0.237 0.451 1.0 O O24 1 0.288 0.987 0.193 1.0 O O25 1 0.788 0.513 0.807 1.0 O O26 1 0.212 0.013 0.693 1.0 O O27 1 0.712 0.487 0.307 1.0 [/CIF]

Cs4FeGa3S8

P1

triclinic

Cs4FeGa3S8 crystallizes in the triclinic P1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(1), two equivalent S(5), and two equivalent S(7) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(2), two equivalent S(6), and two equivalent S(8) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one S(7), one S(8), two equivalent S(1), two equivalent S(3), and two equivalent S(5) atoms. In the fourth Cs site, Cs(4) is bonded in a 8-coordinate geometry to one S(7), one S(8), two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms. Fe(1) is bonded to one S(2), one S(3), one S(5), and one S(8) atom to form FeS4 tetrahedra that share edges with two equivalent Ga(3)S4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1,2) is bonded to one S(1), one S(4), one S(6), and one S(7) atom to form edge-sharing GaS4 tetrahedra. In the second Ga site, Ga(3) is bonded to one S(2), one S(3), one S(5), and one S(8) atom to form GaS4 tetrahedra that share edges with two equivalent Fe(1)S4 tetrahedra. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1); two equivalent Cs(3); and two equivalent Ga(1,2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(2), two equivalent Cs(4), one Fe(1), and one Ga(3) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), one Fe(1), and one Ga(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cs(1); one Cs(2); two equivalent Cs(4); and two equivalent Ga(1,2) atoms. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), one Fe(1), and one Ga(3) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to two equivalent Cs(2); two equivalent Cs(4); and two equivalent Ga(1,2) atoms. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Cs(3); one Cs(4); two equivalent Cs(1); and two equivalent Ga(1,2) atoms. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(2), one Fe(1), and one Ga(3) atom.

Cs4FeGa3S8 crystallizes in the triclinic P1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(1), two equivalent S(5), and two equivalent S(7) atoms. The Cs(1)-S(3) bond length is 3.80 Å. The Cs(1)-S(4) bond length is 3.73 Å. There is one shorter (3.73 Å) and one longer (3.81 Å) Cs(1)-S(1) bond length. There is one shorter (3.75 Å) and one longer (3.76 Å) Cs(1)-S(5) bond length. Both Cs(1)-S(7) bond lengths are 3.76 Å. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(2), two equivalent S(6), and two equivalent S(8) atoms. The Cs(2)-S(3) bond length is 3.73 Å. The Cs(2)-S(4) bond length is 3.81 Å. There is one shorter (3.73 Å) and one longer (3.80 Å) Cs(2)-S(2) bond length. Both Cs(2)-S(6) bond lengths are 3.76 Å. There is one shorter (3.75 Å) and one longer (3.76 Å) Cs(2)-S(8) bond length. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one S(7), one S(8), two equivalent S(1), two equivalent S(3), and two equivalent S(5) atoms. The Cs(3)-S(7) bond length is 3.81 Å. The Cs(3)-S(8) bond length is 3.73 Å. Both Cs(3)-S(1) bond lengths are 3.76 Å. There is one shorter (3.75 Å) and one longer (3.76 Å) Cs(3)-S(3) bond length. There is one shorter (3.74 Å) and one longer (3.80 Å) Cs(3)-S(5) bond length. In the fourth Cs site, Cs(4) is bonded in a 8-coordinate geometry to one S(7), one S(8), two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms. The Cs(4)-S(7) bond length is 3.74 Å. The Cs(4)-S(8) bond length is 3.80 Å. There is one shorter (3.75 Å) and one longer (3.76 Å) Cs(4)-S(2) bond length. Both Cs(4)-S(4) bond lengths are 3.76 Å. There is one shorter (3.73 Å) and one longer (3.81 Å) Cs(4)-S(6) bond length. Fe(1) is bonded to one S(2), one S(3), one S(5), and one S(8) atom to form FeS4 tetrahedra that share edges with two equivalent Ga(3)S4 tetrahedra. The Fe(1)-S(2) bond length is 2.30 Å. The Fe(1)-S(3) bond length is 2.30 Å. The Fe(1)-S(5) bond length is 2.30 Å. The Fe(1)-S(8) bond length is 2.30 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1,2) is bonded to one S(1), one S(4), one S(6), and one S(7) atom to form edge-sharing GaS4 tetrahedra. The Ga(1,2)-S(1) bond length is 2.30 Å. The Ga(1,2)-S(4) bond length is 2.30 Å. The Ga(1,2)-S(6) bond length is 2.31 Å. The Ga(1,2)-S(7) bond length is 2.31 Å. In the second Ga site, Ga(3) is bonded to one S(2), one S(3), one S(5), and one S(8) atom to form GaS4 tetrahedra that share edges with two equivalent Fe(1)S4 tetrahedra. The Ga(3)-S(2) bond length is 2.31 Å. The Ga(3)-S(3) bond length is 2.31 Å. The Ga(3)-S(5) bond length is 2.31 Å. The Ga(3)-S(8) bond length is 2.30 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1); two equivalent Cs(3); and two equivalent Ga(1,2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(2), two equivalent Cs(4), one Fe(1), and one Ga(3) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), one Fe(1), and one Ga(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cs(1); one Cs(2); two equivalent Cs(4); and two equivalent Ga(1,2) atoms. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), one Fe(1), and one Ga(3) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to two equivalent Cs(2); two equivalent Cs(4); and two equivalent Ga(1,2) atoms. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Cs(3); one Cs(4); two equivalent Cs(1); and two equivalent Ga(1,2) atoms. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(2), one Fe(1), and one Ga(3) atom.

[CIF] data_Cs4Ga3FeS8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.871 _cell_length_b 7.330 _cell_length_c 12.445 _cell_angle_alpha 87.772 _cell_angle_beta 82.740 _cell_angle_gamma 78.703 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Ga3FeS8 _chemical_formula_sum 'Cs4 Ga3 Fe1 S8' _cell_volume 520.911 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.073 0.032 0.678 1.0 Cs Cs1 1 0.572 0.532 0.177 1.0 Cs Cs2 1 0.427 0.467 0.823 1.0 Cs Cs3 1 0.928 0.968 0.322 1.0 Ga Ga4 1 0.251 0.496 0.499 1.0 Ga Ga5 1 0.749 0.504 0.501 1.0 Ga Ga6 1 0.248 0.004 0.002 1.0 Fe Fe7 1 0.752 0.995 0.998 1.0 S S8 1 0.954 0.558 0.639 1.0 S S9 1 0.455 0.058 0.139 1.0 S S10 1 0.946 0.238 0.960 1.0 S S11 1 0.447 0.738 0.459 1.0 S S12 1 0.547 0.941 0.861 1.0 S S13 1 0.046 0.442 0.361 1.0 S S14 1 0.553 0.262 0.540 1.0 S S15 1 0.052 0.762 0.040 1.0 [/CIF]

Zn3Sn2O7

Cmc2_1

orthorhombic

Zn3Sn2O7 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent Sn(1)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-83°. In the second Zn site, Zn(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted ZnO4 tetrahedra that share corners with five equivalent Sn(1)O6 octahedra and corners with six equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-82°. Sn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with five equivalent Sn(1)O6 octahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with five equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zn(2) and one Sn(1) atom to form OZn3Sn tetrahedra that share a cornercorner with one O(4)Zn2Sn2 tetrahedra and corners with six equivalent O(1)Zn3Sn tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(2) and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent Sn(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Zn(1) and two equivalent Sn(1) atoms to form distorted OZn2Sn2 tetrahedra that share corners with two equivalent O(4)Zn2Sn2 tetrahedra and corners with two equivalent O(1)Zn3Sn tetrahedra.

Zn3Sn2O7 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent Sn(1)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 64-83°. Both Zn(1)-O(3) bond lengths are 2.02 Å. There is one shorter (2.09 Å) and one longer (2.14 Å) Zn(1)-O(4) bond length. In the second Zn site, Zn(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted ZnO4 tetrahedra that share corners with five equivalent Sn(1)O6 octahedra and corners with six equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-82°. The Zn(2)-O(2) bond length is 2.03 Å. There are a spread of Zn(2)-O(1) bond distances ranging from 2.02-2.07 Å. Sn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with five equivalent Sn(1)O6 octahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with five equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. The Sn(1)-O(1) bond length is 2.11 Å. The Sn(1)-O(4) bond length is 2.16 Å. There is one shorter (2.06 Å) and one longer (2.11 Å) Sn(1)-O(2) bond length. There is one shorter (2.07 Å) and one longer (2.12 Å) Sn(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Zn(2) and one Sn(1) atom to form OZn3Sn tetrahedra that share a cornercorner with one O(4)Zn2Sn2 tetrahedra and corners with six equivalent O(1)Zn3Sn tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(2) and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Zn(1) and two equivalent Sn(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Zn(1) and two equivalent Sn(1) atoms to form distorted OZn2Sn2 tetrahedra that share corners with two equivalent O(4)Zn2Sn2 tetrahedra and corners with two equivalent O(1)Zn3Sn tetrahedra.

[CIF] data_Zn3Sn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.910 _cell_length_b 9.910 _cell_length_c 5.389 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 148.201 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Sn2O7 _chemical_formula_sum 'Zn6 Sn4 O14' _cell_volume 278.844 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.744 0.744 0.272 1.0 Zn Zn1 1 0.256 0.256 0.772 1.0 Zn Zn2 1 0.985 0.577 0.208 1.0 Zn Zn3 1 0.015 0.423 0.708 1.0 Zn Zn4 1 0.577 0.985 0.208 1.0 Zn Zn5 1 0.423 0.015 0.708 1.0 Sn Sn6 1 0.149 0.357 0.245 1.0 Sn Sn7 1 0.851 0.643 0.745 1.0 Sn Sn8 1 0.643 0.851 0.745 1.0 Sn Sn9 1 0.357 0.149 0.245 1.0 O O10 1 0.340 0.928 0.335 1.0 O O11 1 0.660 0.072 0.835 1.0 O O12 1 0.072 0.660 0.835 1.0 O O13 1 0.928 0.340 0.335 1.0 O O14 1 0.551 0.281 0.917 1.0 O O15 1 0.449 0.719 0.417 1.0 O O16 1 0.719 0.449 0.417 1.0 O O17 1 0.281 0.551 0.917 1.0 O O18 1 0.992 0.842 0.074 1.0 O O19 1 0.008 0.158 0.574 1.0 O O20 1 0.378 0.378 0.149 1.0 O O21 1 0.622 0.622 0.649 1.0 O O22 1 0.842 0.992 0.074 1.0 O O23 1 0.158 0.008 0.574 1.0 [/CIF]

Li4MnNi3O8

R-3m

trigonal

Li4MnNi3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Ni(1) atoms to form OLi3MnNi2 octahedra that share corners with six equivalent O(1)Li3MnNi2 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(1)Li3MnNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra and edges with twelve equivalent O(1)Li3MnNi2 octahedra. The corner-sharing octahedra are not tilted.

Li4MnNi3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(1)-O(2) bond lengths are 2.18 Å. All Li(1)-O(1) bond lengths are 2.09 Å. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li(2)-O(1) bond lengths are 2.19 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn(1)-O(1) bond lengths are 1.95 Å. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Ni(1)-O(2) bond lengths are 1.96 Å. All Ni(1)-O(1) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Ni(1) atoms to form OLi3MnNi2 octahedra that share corners with six equivalent O(1)Li3MnNi2 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(1)Li3MnNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra and edges with twelve equivalent O(1)Li3MnNi2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li4MnNi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.857 _cell_length_b 5.857 _cell_length_c 5.857 _cell_angle_alpha 59.792 _cell_angle_beta 59.792 _cell_angle_gamma 59.792 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnNi3O8 _chemical_formula_sum 'Li4 Mn1 Ni3 O8' _cell_volume 141.379 _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 0.500 0.000 1.0 Li Li1 1 0.000 0.500 0.500 1.0 Li Li2 1 0.000 0.000 0.000 1.0 Li Li3 1 0.500 0.000 0.500 1.0 Mn Mn4 1 0.500 0.500 0.500 1.0 Ni Ni5 1 0.000 0.000 0.500 1.0 Ni Ni6 1 0.500 0.000 0.000 1.0 Ni Ni7 1 0.000 0.500 0.000 1.0 O O8 1 0.265 0.265 0.739 1.0 O O9 1 0.735 0.735 0.261 1.0 O O10 1 0.739 0.265 0.265 1.0 O O11 1 0.261 0.735 0.735 1.0 O O12 1 0.237 0.237 0.237 1.0 O O13 1 0.763 0.763 0.763 1.0 O O14 1 0.265 0.739 0.265 1.0 O O15 1 0.735 0.261 0.735 1.0 [/CIF]

PON1

P3_2

trigonal

PON1 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_2 space group. P(1) is bonded to two equivalent N(1) and two equivalent O(1) atoms to form corner-sharing PN2O2 tetrahedra. N(1) is bonded in a distorted bent 150 degrees geometry to two equivalent P(1) atoms. O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms.

PON1 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_2 space group. P(1) is bonded to two equivalent N(1) and two equivalent O(1) atoms to form corner-sharing PN2O2 tetrahedra. Both P(1)-N(1) bond lengths are 1.57 Å. There is one shorter (1.60 Å) and one longer (1.62 Å) P(1)-O(1) bond length. N(1) is bonded in a distorted bent 150 degrees geometry to two equivalent P(1) atoms. O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms.

[CIF] data_PNO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.784 _cell_length_b 4.784 _cell_length_c 5.281 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PNO _chemical_formula_sum 'P3 N3 O3' _cell_volume 104.659 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.986 0.462 0.328 1.0 P P1 1 0.538 0.524 0.995 1.0 P P2 1 0.476 0.014 0.662 1.0 N N3 1 0.388 0.261 0.782 1.0 N N4 1 0.872 0.612 0.115 1.0 N N5 1 0.739 0.128 0.449 1.0 O O6 1 0.146 0.720 0.556 1.0 O O7 1 0.280 0.426 0.223 1.0 O O8 1 0.574 0.854 0.890 1.0 [/CIF]

CaZrRh2

Fm-3m

cubic

CaZrRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. 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 four equivalent Ca(1) and four equivalent Zr(1) atoms.

CaZrRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Ca(1)-Rh(1) bond lengths are 2.90 Å. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Zr(1)-Rh(1) bond lengths are 2.90 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Zr(1) atoms.

[CIF] data_CaZrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.728 _cell_length_b 4.728 _cell_length_c 4.728 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZrRh2 _chemical_formula_sum 'Ca1 Zr1 Rh2' _cell_volume 74.738 _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 Zr Zr1 1 0.500 0.500 0.500 1.0 Rh Rh2 1 0.250 0.250 0.250 1.0 Rh Rh3 1 0.750 0.750 0.750 1.0 [/CIF]

Ba3Ir2(NO2)12

P-4m2

tetragonal

Ba3Ir2(NO2)12 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(4) and eight equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to eight equivalent O(2) atoms to form edge-sharing BaO8 hexagonal bipyramids. In the third Ba site, Ba(3) is bonded to four equivalent O(4) and eight equivalent O(2) atoms to form edge-sharing BaO12 cuboctahedra. Ir(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. In the second N site, N(2) is bonded in a single-bond geometry to one Ir(1) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ir(1), one O(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one N(1), and one N(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), and one O(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to two equivalent N(3) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one O(4) atom.

Ba3Ir2(NO2)12 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(4) and eight equivalent O(1) atoms. All Ba(1)-O(4) bond lengths are 2.92 Å. All Ba(1)-O(1) bond lengths are 3.10 Å. In the second Ba site, Ba(2) is bonded to eight equivalent O(2) atoms to form edge-sharing BaO8 hexagonal bipyramids. All Ba(2)-O(2) bond lengths are 2.89 Å. In the third Ba site, Ba(3) is bonded to four equivalent O(4) and eight equivalent O(2) atoms to form edge-sharing BaO12 cuboctahedra. All Ba(3)-O(4) bond lengths are 2.86 Å. All Ba(3)-O(2) bond lengths are 2.96 Å. Ir(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(3) atoms. The Ir(1)-N(2) bond length is 1.68 Å. All Ir(1)-N(3) bond lengths are 2.12 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. All N(1)-O(1) bond lengths are 1.95 Å. In the second N site, N(2) is bonded in a single-bond geometry to one Ir(1) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ir(1), one O(1), and one O(3) atom. The N(3)-O(1) bond length is 1.29 Å. The N(3)-O(3) bond length is 1.52 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one N(1), and one N(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), and one O(2) atom. The O(2)-O(2) bond length is 1.32 Å. In the third O site, O(3) is bonded in an L-shaped geometry to two equivalent N(3) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one O(4) atom. The O(4)-O(4) bond length is 1.31 Å.

[CIF] data_Ba3Ir2(NO2)12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.047 _cell_length_b 8.047 _cell_length_c 11.247 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Ir2(NO2)12 _chemical_formula_sum 'Ba3 Ir2 N12 O24' _cell_volume 728.315 _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 Ba Ba0 1 0.500 0.500 0.500 1.0 Ba Ba1 1 0.000 0.000 0.000 1.0 Ba Ba2 1 0.500 0.500 0.000 1.0 Ir Ir3 1 0.500 0.000 0.752 1.0 Ir Ir4 1 0.000 0.500 0.248 1.0 N N5 1 0.500 0.000 0.506 1.0 N N6 1 0.000 0.500 0.099 1.0 N N7 1 0.860 0.699 0.321 1.0 N N8 1 0.301 0.140 0.679 1.0 N N9 1 0.140 0.699 0.321 1.0 N N10 1 0.699 0.140 0.679 1.0 N N11 1 0.500 0.000 0.901 1.0 N N12 1 0.000 0.500 0.494 1.0 N N13 1 0.140 0.301 0.321 1.0 N N14 1 0.699 0.860 0.679 1.0 N N15 1 0.860 0.301 0.321 1.0 N N16 1 0.301 0.860 0.679 1.0 O O17 1 0.344 0.162 0.570 1.0 O O18 1 0.760 0.746 0.058 1.0 O O19 1 0.000 0.824 0.314 1.0 O O20 1 0.500 0.419 0.753 1.0 O O21 1 0.656 0.162 0.570 1.0 O O22 1 0.240 0.746 0.058 1.0 O O23 1 0.162 0.344 0.430 1.0 O O24 1 0.746 0.760 0.942 1.0 O O25 1 0.419 0.500 0.247 1.0 O O26 1 0.824 0.000 0.686 1.0 O O27 1 0.746 0.240 0.942 1.0 O O28 1 0.162 0.656 0.430 1.0 O O29 1 0.254 0.240 0.942 1.0 O O30 1 0.838 0.656 0.430 1.0 O O31 1 0.581 0.500 0.247 1.0 O O32 1 0.176 0.000 0.686 1.0 O O33 1 0.838 0.344 0.430 1.0 O O34 1 0.254 0.760 0.942 1.0 O O35 1 0.240 0.254 0.058 1.0 O O36 1 0.656 0.838 0.570 1.0 O O37 1 0.000 0.176 0.314 1.0 O O38 1 0.500 0.581 0.753 1.0 O O39 1 0.760 0.254 0.058 1.0 O O40 1 0.344 0.838 0.570 1.0 [/CIF]

DyCuTe2

P2/m

monoclinic

DyCuTe2 crystallizes in the monoclinic P2/m space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form distorted DyTe6 octahedra that share corners with four equivalent Cu(1)Te4 tetrahedra, edges with two equivalent Dy(1)Te6 octahedra, edges with four equivalent Dy(2)Te6 octahedra, and edges with four equivalent Cu(1)Te4 tetrahedra. In the second Dy site, Dy(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form distorted DyTe6 octahedra that share corners with eight equivalent Cu(1)Te4 tetrahedra, edges with two equivalent Dy(2)Te6 octahedra, edges with four equivalent Dy(1)Te6 octahedra, and edges with two equivalent Cu(1)Te4 tetrahedra. Cu(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form distorted CuTe4 tetrahedra that share corners with two equivalent Dy(1)Te6 octahedra, corners with four equivalent Dy(2)Te6 octahedra, corners with two equivalent Cu(1)Te4 tetrahedra, an edgeedge with one Dy(2)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and an edgeedge with one Cu(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-56°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Dy(2), two equivalent Dy(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing TeDy3Cu2 square pyramids. In the second Te site, Te(2) is bonded to one Dy(1), two equivalent Dy(2), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing TeDy3Cu2 square pyramids.

DyCuTe2 crystallizes in the monoclinic P2/m space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form distorted DyTe6 octahedra that share corners with four equivalent Cu(1)Te4 tetrahedra, edges with two equivalent Dy(1)Te6 octahedra, edges with four equivalent Dy(2)Te6 octahedra, and edges with four equivalent Cu(1)Te4 tetrahedra. Both Dy(1)-Te(2) bond lengths are 3.11 Å. All Dy(1)-Te(1) bond lengths are 3.09 Å. In the second Dy site, Dy(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form distorted DyTe6 octahedra that share corners with eight equivalent Cu(1)Te4 tetrahedra, edges with two equivalent Dy(2)Te6 octahedra, edges with four equivalent Dy(1)Te6 octahedra, and edges with two equivalent Cu(1)Te4 tetrahedra. Both Dy(2)-Te(1) bond lengths are 3.05 Å. All Dy(2)-Te(2) bond lengths are 3.07 Å. Cu(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form distorted CuTe4 tetrahedra that share corners with two equivalent Dy(1)Te6 octahedra, corners with four equivalent Dy(2)Te6 octahedra, corners with two equivalent Cu(1)Te4 tetrahedra, an edgeedge with one Dy(2)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and an edgeedge with one Cu(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-56°. There is one shorter (2.59 Å) and one longer (2.66 Å) Cu(1)-Te(1) bond length. Both Cu(1)-Te(2) bond lengths are 2.60 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Dy(2), two equivalent Dy(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing TeDy3Cu2 square pyramids. In the second Te site, Te(2) is bonded to one Dy(1), two equivalent Dy(2), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing TeDy3Cu2 square pyramids.

[CIF] data_DyCuTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.331 _cell_length_b 6.899 _cell_length_c 7.477 _cell_angle_alpha 90.947 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCuTe2 _chemical_formula_sum 'Dy2 Cu2 Te4' _cell_volume 223.378 _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 0.000 0.000 1.0 Dy Dy1 1 0.500 0.000 0.500 1.0 Cu Cu2 1 0.500 0.646 0.160 1.0 Cu Cu3 1 0.500 0.354 0.840 1.0 Te Te4 1 0.500 0.260 0.175 1.0 Te Te5 1 0.000 0.262 0.666 1.0 Te Te6 1 0.000 0.738 0.334 1.0 Te Te7 1 0.500 0.740 0.825 1.0 [/CIF]

NaTi2O3

P-3m1

trigonal

NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ti(1) atoms to form ONa3Ti3 octahedra that share corners with three equivalent O(1)Na3Ti3 octahedra, corners with three equivalent O(2)Ti6 octahedra, edges with three equivalent O(2)Ti6 octahedra, and edges with nine equivalent O(1)Na3Ti3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Na3Ti3 octahedra, edges with six equivalent O(1)Na3Ti3 octahedra, and edges with six equivalent O(2)Ti6 octahedra. The corner-sharing octahedra are not tilted.

NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na(1)-O(1) bond lengths are 2.39 Å. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. All Ti(1)-O(1) bond lengths are 2.10 Å. All Ti(1)-O(2) bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ti(1) atoms to form ONa3Ti3 octahedra that share corners with three equivalent O(1)Na3Ti3 octahedra, corners with three equivalent O(2)Ti6 octahedra, edges with three equivalent O(2)Ti6 octahedra, and edges with nine equivalent O(1)Na3Ti3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Na3Ti3 octahedra, edges with six equivalent O(1)Na3Ti3 octahedra, and edges with six equivalent O(2)Ti6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_NaTi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.058 _cell_length_b 3.058 _cell_length_c 7.801 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTi2O3 _chemical_formula_sum 'Na1 Ti2 O3' _cell_volume 63.164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.000 0.500 1.0 Ti Ti1 1 0.333 0.667 0.148 1.0 Ti Ti2 1 0.667 0.333 0.852 1.0 O O3 1 0.333 0.667 0.706 1.0 O O4 1 0.000 0.000 0.000 1.0 O O5 1 0.667 0.333 0.294 1.0 [/CIF]

CaSnSiO5

P-1

triclinic

CaSnSiO5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Sn site, Sn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sn(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sn(2), and one Si(1) atom.

CaSnSiO5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms. The Ca(1)-O(1) bond length is 2.24 Å. The Ca(1)-O(2) bond length is 2.44 Å. The Ca(1)-O(3) bond length is 2.43 Å. There is one shorter (2.47 Å) and one longer (2.81 Å) Ca(1)-O(4) bond length. There is one shorter (2.47 Å) and one longer (2.77 Å) Ca(1)-O(5) bond length. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Sn(1)-O(1) bond lengths are 1.99 Å. Both Sn(1)-O(3) bond lengths are 2.13 Å. Both Sn(1)-O(4) bond lengths are 2.14 Å. In the second Sn site, Sn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Sn(2)-O(1) bond lengths are 1.99 Å. Both Sn(2)-O(2) bond lengths are 2.13 Å. Both Sn(2)-O(5) bond lengths are 2.14 Å. Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. The Si(1)-O(2) bond length is 1.66 Å. The Si(1)-O(3) bond length is 1.65 Å. The Si(1)-O(4) bond length is 1.66 Å. The Si(1)-O(5) bond length is 1.66 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sn(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Sn(2), and one Si(1) atom.

[CIF] data_CaSiSnO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.633 _cell_length_b 5.644 _cell_length_c 7.264 _cell_angle_alpha 103.980 _cell_angle_beta 103.761 _cell_angle_gamma 106.057 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiSnO5 _chemical_formula_sum 'Ca2 Si2 Sn2 O10' _cell_volume 203.566 _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 0.839 0.163 0.246 1.0 Ca Ca1 1 0.161 0.837 0.754 1.0 Si Si2 1 0.817 0.181 0.749 1.0 Si Si3 1 0.183 0.819 0.251 1.0 Sn Sn4 1 0.500 0.500 0.500 1.0 Sn Sn5 1 0.500 0.500 0.000 1.0 O O6 1 0.411 0.590 0.751 1.0 O O7 1 0.589 0.410 0.249 1.0 O O8 1 0.106 0.242 0.913 1.0 O O9 1 0.894 0.758 0.087 1.0 O O10 1 0.760 0.892 0.589 1.0 O O11 1 0.240 0.108 0.411 1.0 O O12 1 0.177 0.603 0.371 1.0 O O13 1 0.823 0.397 0.629 1.0 O O14 1 0.399 0.824 0.130 1.0 O O15 1 0.601 0.176 0.870 1.0 [/CIF]

Cs(FeSb)2

I4/mmm

tetragonal

Cs(FeSb)2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Cs(1) and eight equivalent Sb(1) atoms to form a mixture of distorted face and corner-sharing CsCs4Sb8 cuboctahedra. Fe(1) is bonded in a 8-coordinate geometry to four equivalent Fe(1) and four equivalent Sb(1) atoms. Sb(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1) and four equivalent Fe(1) atoms.

Cs(FeSb)2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Cs(1) and eight equivalent Sb(1) atoms to form a mixture of distorted face and corner-sharing CsCs4Sb8 cuboctahedra. All Cs(1)-Cs(1) bond lengths are 3.69 Å. All Cs(1)-Sb(1) bond lengths are 3.87 Å. Fe(1) is bonded in a 8-coordinate geometry to four equivalent Fe(1) and four equivalent Sb(1) atoms. All Fe(1)-Fe(1) bond lengths are 2.61 Å. All Fe(1)-Sb(1) bond lengths are 2.62 Å. Sb(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1) and four equivalent Fe(1) atoms.

[CIF] data_Cs(FeSb)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.799 _cell_length_b 9.799 _cell_length_c 9.799 _cell_angle_alpha 158.297 _cell_angle_beta 158.297 _cell_angle_gamma 30.882 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(FeSb)2 _chemical_formula_sum 'Cs1 Fe2 Sb2' _cell_volume 128.597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.750 0.250 0.500 1.0 Fe Fe2 1 0.250 0.750 0.500 1.0 Sb Sb3 1 0.651 0.651 0.000 1.0 Sb Sb4 1 0.349 0.349 0.000 1.0 [/CIF]

LiTi2VO6

P2_1/c

monoclinic

LiTi2VO6 crystallizes in the monoclinic P2_1/c space group. 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 distorted LiO6 octahedra that share corners with two equivalent Ti(2)O4 tetrahedra, corners with four equivalent Ti(1)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and an edgeedge with one Ti(2)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with two equivalent Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-72°. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form TiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with two equivalent Ti(2)O4 tetrahedra, and an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-63°. V(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), one Ti(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one V(1) atom.

LiTi2VO6 crystallizes in the monoclinic P2_1/c space group. 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 distorted LiO6 octahedra that share corners with two equivalent Ti(2)O4 tetrahedra, corners with four equivalent Ti(1)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and an edgeedge with one Ti(2)O4 tetrahedra. The Li(1)-O(1) bond length is 2.46 Å. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(4) bond length is 2.20 Å. The Li(1)-O(5) bond length is 2.13 Å. The Li(1)-O(6) bond length is 2.54 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and corners with two equivalent Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-72°. The Ti(1)-O(2) bond length is 1.78 Å. The Ti(1)-O(3) bond length is 1.86 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Ti(1)-O(1) bond length. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form TiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with two equivalent Ti(2)O4 tetrahedra, and an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-63°. The Ti(2)-O(5) bond length is 1.86 Å. The Ti(2)-O(6) bond length is 1.77 Å. There is one shorter (1.84 Å) and one longer (1.86 Å) Ti(2)-O(4) bond length. V(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The V(1)-O(2) bond length is 2.00 Å. The V(1)-O(6) bond length is 1.96 Å. There is one shorter (2.09 Å) and one longer (2.16 Å) V(1)-O(3) bond length. There is one shorter (2.07 Å) and one longer (2.11 Å) V(1)-O(5) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to one Li(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), one Ti(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiV2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(2), and one V(1) atom.

[CIF] data_LiTi2VO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.970 _cell_length_b 5.633 _cell_length_c 9.945 _cell_angle_alpha 76.284 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi2VO6 _chemical_formula_sum 'Li4 Ti8 V4 O24' _cell_volume 488.218 _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 0.991 0.037 0.240 1.0 Li Li1 1 0.509 0.537 0.240 1.0 Li Li2 1 0.491 0.463 0.760 1.0 Li Li3 1 0.009 0.963 0.760 1.0 Ti Ti4 1 0.658 0.172 0.054 1.0 Ti Ti5 1 0.842 0.672 0.054 1.0 Ti Ti6 1 0.844 0.264 0.452 1.0 Ti Ti7 1 0.656 0.764 0.452 1.0 Ti Ti8 1 0.344 0.236 0.548 1.0 Ti Ti9 1 0.156 0.736 0.548 1.0 Ti Ti10 1 0.158 0.328 0.946 1.0 Ti Ti11 1 0.342 0.828 0.946 1.0 V V12 1 0.335 0.047 0.249 1.0 V V13 1 0.165 0.547 0.249 1.0 V V14 1 0.835 0.453 0.751 1.0 V V15 1 0.665 0.953 0.751 1.0 O O16 1 0.813 0.340 0.113 1.0 O O17 1 0.491 0.251 0.131 1.0 O O18 1 0.165 0.260 0.138 1.0 O O19 1 0.687 0.840 0.113 1.0 O O20 1 0.009 0.751 0.131 1.0 O O21 1 0.335 0.760 0.138 1.0 O O22 1 0.802 0.995 0.384 1.0 O O23 1 0.333 0.330 0.356 1.0 O O24 1 0.022 0.357 0.381 1.0 O O25 1 0.698 0.495 0.384 1.0 O O26 1 0.167 0.830 0.356 1.0 O O27 1 0.478 0.857 0.381 1.0 O O28 1 0.522 0.143 0.619 1.0 O O29 1 0.833 0.170 0.644 1.0 O O30 1 0.302 0.505 0.616 1.0 O O31 1 0.978 0.643 0.619 1.0 O O32 1 0.667 0.670 0.644 1.0 O O33 1 0.198 0.005 0.616 1.0 O O34 1 0.665 0.240 0.862 1.0 O O35 1 0.991 0.249 0.869 1.0 O O36 1 0.313 0.160 0.887 1.0 O O37 1 0.835 0.740 0.862 1.0 O O38 1 0.509 0.749 0.869 1.0 O O39 1 0.187 0.660 0.887 1.0 [/CIF]

NaMg6Cr

Amm2

orthorhombic

NaMg6Cr is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Cr(1) atoms to form NaMg10Cr2 cuboctahedra that share corners with four equivalent Mg(2)Na2Mg10 cuboctahedra, corners with six equivalent Na(1)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(2)Na2Mg10 cuboctahedra, edges with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with four equivalent Cr(1)Na2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Cr2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Cr(1) atoms to form distorted MgNa2Mg8Cr2 cuboctahedra that share corners with four equivalent Na(1)Mg10Cr2 cuboctahedra, corners with four equivalent Mg(2)Na2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Na(1)Mg10Cr2 cuboctahedra, edges with two equivalent Mg(2)Na2Mg10 cuboctahedra, edges with two equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with four equivalent Cr(1)Na2Mg10 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, and faces with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Na(1)Mg10Cr2 cuboctahedra, corners with six equivalent Mg(2)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Na(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Cr(1)Na2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Cr(1) atoms to form distorted MgNa2Mg8Cr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Cr2 cuboctahedra, corners with four equivalent Cr(1)Na2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with two equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Cr(1)Na2Mg10 cuboctahedra, edges with four equivalent Na(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(2)Na2Mg10 cuboctahedra, edges with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Cr(1) atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent Cr(1)Na2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Cr(1)Na2Mg10 cuboctahedra, edges with four equivalent Mg(2)Na2Mg10 cuboctahedra, edges with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Na(1)Mg10Cr2 cuboctahedra. Cr(1) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form CrNa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Cr2 cuboctahedra, corners with six equivalent Cr(1)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with four equivalent Na(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Mg(2)Na2Mg10 cuboctahedra.

NaMg6Cr is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Cr(1) atoms to form NaMg10Cr2 cuboctahedra that share corners with four equivalent Mg(2)Na2Mg10 cuboctahedra, corners with six equivalent Na(1)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(2)Na2Mg10 cuboctahedra, edges with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with four equivalent Cr(1)Na2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Cr2 cuboctahedra. Both Na(1)-Mg(2) bond lengths are 3.18 Å. There are two shorter (3.12 Å) and two longer (3.27 Å) Na(1)-Mg(1) bond lengths. All Na(1)-Mg(3) bond lengths are 3.20 Å. Both Na(1)-Cr(1) bond lengths are 3.22 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Cr(1) atoms to form distorted MgNa2Mg8Cr2 cuboctahedra that share corners with four equivalent Na(1)Mg10Cr2 cuboctahedra, corners with four equivalent Mg(2)Na2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Na(1)Mg10Cr2 cuboctahedra, edges with two equivalent Mg(2)Na2Mg10 cuboctahedra, edges with two equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with four equivalent Cr(1)Na2Mg10 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, and faces with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra. There is one shorter (3.08 Å) and one longer (3.29 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.18 Å) and one longer (3.20 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.20 Å. Both Mg(1)-Mg(4) bond lengths are 3.20 Å. Both Mg(1)-Cr(1) bond lengths are 3.12 Å. In the second Mg site, Mg(2) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent Na(1)Mg10Cr2 cuboctahedra, corners with six equivalent Mg(2)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Na(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Cr(1)Na2Mg10 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.19 Å. All Mg(2)-Mg(3) bond lengths are 3.18 Å. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Cr(1) atoms to form distorted MgNa2Mg8Cr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Cr2 cuboctahedra, corners with four equivalent Cr(1)Na2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with two equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Cr(1)Na2Mg10 cuboctahedra, edges with four equivalent Na(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(2)Na2Mg10 cuboctahedra, edges with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra. There is one shorter (3.15 Å) and one longer (3.21 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.18 Å) and one longer (3.20 Å) Mg(3)-Mg(4) bond length. There is one shorter (3.11 Å) and one longer (3.27 Å) Mg(3)-Cr(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Cr(1) atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent Cr(1)Na2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Cr2 cuboctahedra, corners with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Cr(1)Na2Mg10 cuboctahedra, edges with four equivalent Mg(2)Na2Mg10 cuboctahedra, edges with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(2)Na2Mg10 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Na(1)Mg10Cr2 cuboctahedra. Both Mg(4)-Cr(1) bond lengths are 3.18 Å. Cr(1) is bonded to two equivalent Na(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form CrNa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Cr2 cuboctahedra, corners with six equivalent Cr(1)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Cr2 cuboctahedra, edges with four equivalent Na(1)Mg10Cr2 cuboctahedra, edges with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with two equivalent Na(1)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Cr2 cuboctahedra, faces with two equivalent Cr(1)Na2Mg10 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Cr2 cuboctahedra, faces with four equivalent Mg(3)Na2Mg8Cr2 cuboctahedra, and faces with six equivalent Mg(2)Na2Mg10 cuboctahedra.

[CIF] data_NaMg6Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.192 _cell_length_b 6.363 _cell_length_c 6.385 _cell_angle_alpha 119.887 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMg6Cr _chemical_formula_sum 'Na1 Mg6 Cr1' _cell_volume 182.889 _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 0.500 0.660 0.320 1.0 Mg Mg1 1 1.000 0.829 0.173 1.0 Mg Mg2 1 1.000 0.345 0.173 1.0 Mg Mg3 1 0.000 0.333 0.666 1.0 Mg Mg4 1 0.500 0.665 0.836 1.0 Mg Mg5 1 0.500 0.170 0.836 1.0 Mg Mg6 1 0.500 0.166 0.332 1.0 Na Na7 1 0.000 0.832 0.664 1.0 [/CIF]

V4Co2N

Fd-3m

cubic

V4Co2N crystallizes in the cubic Fd-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent N(1) atoms. Co(1) is bonded in a 12-coordinate geometry to three equivalent V(1), six equivalent V(2), and three equivalent Co(1) atoms. N(1) is bonded to six equivalent V(2) atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 37°.

V4Co2N crystallizes in the cubic Fd-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. All V(1)-Co(1) bond lengths are 2.35 Å. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent N(1) atoms. There are two shorter (2.54 Å) and two longer (2.82 Å) V(2)-Co(1) bond lengths. Both V(2)-N(1) bond lengths are 2.01 Å. Co(1) is bonded in a 12-coordinate geometry to three equivalent V(1), six equivalent V(2), and three equivalent Co(1) atoms. All Co(1)-Co(1) bond lengths are 2.59 Å. N(1) is bonded to six equivalent V(2) atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 37°.

[CIF] data_V4Co2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.648 _cell_length_b 7.648 _cell_length_c 7.648 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4Co2N _chemical_formula_sum 'V16 Co8 N4' _cell_volume 316.312 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.125 0.625 0.625 1.0 V V1 1 0.625 0.125 0.625 1.0 V V2 1 0.625 0.625 0.125 1.0 V V3 1 0.625 0.625 0.625 1.0 V V4 1 0.816 0.816 0.184 1.0 V V5 1 0.184 0.184 0.816 1.0 V V6 1 0.816 0.184 0.816 1.0 V V7 1 0.184 0.816 0.184 1.0 V V8 1 0.184 0.816 0.816 1.0 V V9 1 0.816 0.184 0.184 1.0 V V10 1 0.434 0.434 0.066 1.0 V V11 1 0.066 0.066 0.434 1.0 V V12 1 0.434 0.066 0.434 1.0 V V13 1 0.066 0.434 0.066 1.0 V V14 1 0.066 0.434 0.434 1.0 V V15 1 0.434 0.066 0.066 1.0 Co Co16 1 0.754 0.415 0.415 1.0 Co Co17 1 0.415 0.754 0.415 1.0 Co Co18 1 0.415 0.415 0.754 1.0 Co Co19 1 0.415 0.415 0.415 1.0 Co Co20 1 0.496 0.835 0.835 1.0 Co Co21 1 0.835 0.496 0.835 1.0 Co Co22 1 0.835 0.835 0.496 1.0 Co Co23 1 0.835 0.835 0.835 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]

In2AsTe

R3m

trigonal

In2AsTe is Enargite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one As(1) and three equivalent Te(1) atoms to form InTe3As tetrahedra that share corners with six equivalent In(1)Te3As tetrahedra and corners with six equivalent In(2)TeAs3 tetrahedra. In the second In site, In(2) is bonded to three equivalent As(1) and one Te(1) atom to form InTeAs3 tetrahedra that share corners with six equivalent In(1)Te3As tetrahedra and corners with six equivalent In(2)TeAs3 tetrahedra. As(1) is bonded to one In(1) and three equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with six equivalent As(1)In4 tetrahedra and corners with six equivalent Te(1)In4 tetrahedra. Te(1) is bonded to one In(2) and three equivalent In(1) atoms to form TeIn4 tetrahedra that share corners with six equivalent As(1)In4 tetrahedra and corners with six equivalent Te(1)In4 tetrahedra.

In2AsTe is Enargite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one As(1) and three equivalent Te(1) atoms to form InTe3As tetrahedra that share corners with six equivalent In(1)Te3As tetrahedra and corners with six equivalent In(2)TeAs3 tetrahedra. The In(1)-As(1) bond length is 2.71 Å. All In(1)-Te(1) bond lengths are 2.97 Å. In the second In site, In(2) is bonded to three equivalent As(1) and one Te(1) atom to form InTeAs3 tetrahedra that share corners with six equivalent In(1)Te3As tetrahedra and corners with six equivalent In(2)TeAs3 tetrahedra. All In(2)-As(1) bond lengths are 2.77 Å. The In(2)-Te(1) bond length is 3.08 Å. As(1) is bonded to one In(1) and three equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with six equivalent As(1)In4 tetrahedra and corners with six equivalent Te(1)In4 tetrahedra. Te(1) is bonded to one In(2) and three equivalent In(1) atoms to form TeIn4 tetrahedra that share corners with six equivalent As(1)In4 tetrahedra and corners with six equivalent Te(1)In4 tetrahedra.

[CIF] data_In2TeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.171 _cell_length_b 8.171 _cell_length_c 8.171 _cell_angle_alpha 33.120 _cell_angle_beta 33.120 _cell_angle_gamma 33.120 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2TeAs _chemical_formula_sum 'In2 Te1 As1' _cell_volume 144.990 _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 0.990 0.990 0.990 1.0 In In1 1 0.510 0.510 0.510 1.0 Te Te2 1 0.377 0.377 0.377 1.0 As As3 1 0.873 0.873 0.873 1.0 [/CIF]

Ag2Cr2O7

P-1

triclinic

Ag2Cr2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form CrO4 tetrahedra that share corners with three equivalent Ag(1)O6 pentagonal pyramids, a cornercorner with one Cr(2)O4 tetrahedra, and corners with two equivalent Ag(2)O5 trigonal bipyramids. In the second Cr site, Cr(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form CrO4 tetrahedra that share corners with three equivalent Ag(1)O6 pentagonal pyramids, a cornercorner with one Cr(1)O4 tetrahedra, and corners with three equivalent Ag(2)O5 trigonal bipyramids. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(6) atoms to form AgO6 pentagonal pyramids that share corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, a cornercorner with one Ag(2)O5 trigonal bipyramid, an edgeedge with one Ag(1)O6 pentagonal pyramid, and an edgeedge with one Ag(2)O5 trigonal bipyramid. In the second Ag site, Ag(2) is bonded to one O(2), one O(3), one O(7), and two equivalent O(4) atoms to form distorted AgO5 trigonal bipyramids that share a cornercorner with one Ag(1)O6 pentagonal pyramid, corners with two equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, an edgeedge with one Ag(1)O6 pentagonal pyramid, and an edgeedge with one Ag(2)O5 trigonal bipyramid. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Ag(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cr(1), one Ag(1), and one Ag(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cr(1), one Ag(1), and one Ag(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2) and two equivalent Ag(2) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cr(2) and two equivalent Ag(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(2), one Ag(1), and one Ag(2) atom.

Ag2Cr2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form CrO4 tetrahedra that share corners with three equivalent Ag(1)O6 pentagonal pyramids, a cornercorner with one Cr(2)O4 tetrahedra, and corners with two equivalent Ag(2)O5 trigonal bipyramids. The Cr(1)-O(1) bond length is 1.63 Å. The Cr(1)-O(2) bond length is 1.66 Å. The Cr(1)-O(3) bond length is 1.65 Å. The Cr(1)-O(5) bond length is 1.79 Å. In the second Cr site, Cr(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form CrO4 tetrahedra that share corners with three equivalent Ag(1)O6 pentagonal pyramids, a cornercorner with one Cr(1)O4 tetrahedra, and corners with three equivalent Ag(2)O5 trigonal bipyramids. The Cr(2)-O(4) bond length is 1.65 Å. The Cr(2)-O(5) bond length is 1.77 Å. The Cr(2)-O(6) bond length is 1.64 Å. The Cr(2)-O(7) bond length is 1.66 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(6) atoms to form AgO6 pentagonal pyramids that share corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, a cornercorner with one Ag(2)O5 trigonal bipyramid, an edgeedge with one Ag(1)O6 pentagonal pyramid, and an edgeedge with one Ag(2)O5 trigonal bipyramid. The Ag(1)-O(1) bond length is 2.49 Å. The Ag(1)-O(2) bond length is 2.41 Å. The Ag(1)-O(3) bond length is 2.51 Å. The Ag(1)-O(7) bond length is 2.49 Å. There is one shorter (2.42 Å) and one longer (2.52 Å) Ag(1)-O(6) bond length. In the second Ag site, Ag(2) is bonded to one O(2), one O(3), one O(7), and two equivalent O(4) atoms to form distorted AgO5 trigonal bipyramids that share a cornercorner with one Ag(1)O6 pentagonal pyramid, corners with two equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, an edgeedge with one Ag(1)O6 pentagonal pyramid, and an edgeedge with one Ag(2)O5 trigonal bipyramid. The Ag(2)-O(2) bond length is 2.53 Å. The Ag(2)-O(3) bond length is 2.38 Å. The Ag(2)-O(7) bond length is 2.30 Å. There is one shorter (2.24 Å) and one longer (2.61 Å) Ag(2)-O(4) bond length. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Ag(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cr(1), one Ag(1), and one Ag(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cr(1), one Ag(1), and one Ag(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2) and two equivalent Ag(2) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cr(2) and two equivalent Ag(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(2), one Ag(1), and one Ag(2) atom.

[CIF] data_Cr2Ag2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.865 _cell_length_b 7.336 _cell_length_c 7.396 _cell_angle_alpha 117.514 _cell_angle_beta 90.232 _cell_angle_gamma 95.873 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Ag2O7 _chemical_formula_sum 'Cr4 Ag4 O14' _cell_volume 328.062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.147 0.677 0.803 1.0 Cr Cr1 1 0.853 0.323 0.197 1.0 Cr Cr2 1 0.662 0.998 0.756 1.0 Cr Cr3 1 0.338 0.002 0.244 1.0 Ag Ag4 1 0.376 0.547 0.312 1.0 Ag Ag5 1 0.624 0.453 0.688 1.0 Ag Ag6 1 0.829 0.840 0.245 1.0 Ag Ag7 1 0.171 0.160 0.755 1.0 O O8 1 0.140 0.682 0.585 1.0 O O9 1 0.860 0.318 0.415 1.0 O O10 1 0.924 0.648 0.881 1.0 O O11 1 0.076 0.352 0.119 1.0 O O12 1 0.278 0.497 0.796 1.0 O O13 1 0.722 0.503 0.204 1.0 O O14 1 0.860 0.028 0.643 1.0 O O15 1 0.140 0.972 0.357 1.0 O O16 1 0.736 0.075 0.013 1.0 O O17 1 0.264 0.925 0.987 1.0 O O18 1 0.430 0.246 0.352 1.0 O O19 1 0.570 0.754 0.648 1.0 O O20 1 0.495 0.848 0.255 1.0 O O21 1 0.505 0.152 0.745 1.0 [/CIF]

NaSrCeSbO6

F-43m

cubic

NaSrCeSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Ce(1), and one Sb(1) atom.

NaSrCeSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Na(1)-O(1) bond lengths are 2.98 Å. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Sb(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.98 Å. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-O(1) bond lengths are 2.21 Å. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Sb(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Ce(1), and one Sb(1) atom.

[CIF] data_NaSrCeSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.954 _cell_length_b 5.954 _cell_length_c 5.954 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrCeSbO6 _chemical_formula_sum 'Na1 Sr1 Ce1 Sb1 O6' _cell_volume 149.235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 Sb Sb3 1 0.500 0.500 0.500 1.0 O O4 1 0.737 0.263 0.263 1.0 O O5 1 0.263 0.737 0.737 1.0 O O6 1 0.737 0.263 0.737 1.0 O O7 1 0.263 0.737 0.263 1.0 O O8 1 0.737 0.737 0.263 1.0 O O9 1 0.263 0.263 0.737 1.0 [/CIF]

Sr5Ca3Mn4(FeO6)4

Cm

monoclinic

Sr5Ca3Mn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), one O(9), and two equivalent O(10) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(13), one O(9), two equivalent O(1), two equivalent O(10), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(13), one O(9), two equivalent O(10), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. In the fourth Sr site, Sr(4) is bonded to one O(11), one O(14), two equivalent O(12), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(11), one O(14), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(12) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. In the second Ca site, Ca(2) is bonded to one O(11), one O(14), two equivalent O(1), two equivalent O(12), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(4)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Mn site, Mn(2) is bonded to one O(13), one O(14), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Mn site, Mn(3) is bonded to one O(13), one O(14), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Fe site, Fe(3) is bonded to one O(11), one O(9), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Mn(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Mn(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Mn(1), and one Mn(3) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Fe(1), and one Fe(2) atom to form distorted OSr3CaFe2 octahedra that share corners with two equivalent O(13)Sr4Mn2 octahedra, corners with two equivalent O(10)Sr4MnFe octahedra, a faceface with one O(5)Sr3CaFe2 octahedra, a faceface with one O(9)Sr4Fe2 octahedra, and a faceface with one O(10)Sr4MnFe octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Mn(2), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(3) atom. In the ninth O site, O(9) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Fe(1), and one Fe(3) atom to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(13)Sr4Mn2 octahedra, edges with four equivalent O(10)Sr4MnFe octahedra, and faces with two equivalent O(5)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Mn(1), and one Fe(2) atom to form distorted OSr4MnFe octahedra that share corners with two equivalent O(5)Sr3CaFe2 octahedra, corners with four equivalent O(10)Sr4MnFe octahedra, edges with two equivalent O(9)Sr4Fe2 octahedra, edges with two equivalent O(13)Sr4Mn2 octahedra, and a faceface with one O(5)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Sr(4), one Ca(2), two equivalent Ca(1), one Fe(1), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Sr(4), one Ca(2), two equivalent Ca(1), one Mn(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Mn(2), and one Mn(3) atom to form distorted OSr4Mn2 octahedra that share corners with four equivalent O(5)Sr3CaFe2 octahedra, corners with four equivalent O(9)Sr4Fe2 octahedra, and edges with four equivalent O(10)Sr4MnFe octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Sr(4), one Ca(2), two equivalent Ca(1), one Mn(2), and one Mn(3) atom.

Sr5Ca3Mn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), one O(9), and two equivalent O(10) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(4)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. The Sr(1)-O(1) bond length is 2.79 Å. The Sr(1)-O(13) bond length is 2.74 Å. The Sr(1)-O(2) bond length is 2.78 Å. The Sr(1)-O(3) bond length is 2.78 Å. The Sr(1)-O(4) bond length is 2.78 Å. The Sr(1)-O(5) bond length is 2.76 Å. The Sr(1)-O(6) bond length is 2.75 Å. The Sr(1)-O(7) bond length is 2.75 Å. The Sr(1)-O(8) bond length is 2.74 Å. The Sr(1)-O(9) bond length is 2.76 Å. Both Sr(1)-O(10) bond lengths are 2.75 Å. In the second Sr site, Sr(2) is bonded to one O(13), one O(9), two equivalent O(1), two equivalent O(10), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. The Sr(2)-O(13) bond length is 2.73 Å. The Sr(2)-O(9) bond length is 2.75 Å. Both Sr(2)-O(1) bond lengths are 2.78 Å. Both Sr(2)-O(10) bond lengths are 2.74 Å. Both Sr(2)-O(2) bond lengths are 2.77 Å. Both Sr(2)-O(3) bond lengths are 2.78 Å. Both Sr(2)-O(4) bond lengths are 2.77 Å. In the third Sr site, Sr(3) is bonded to one O(13), one O(9), two equivalent O(10), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. The Sr(3)-O(13) bond length is 2.74 Å. The Sr(3)-O(9) bond length is 2.77 Å. Both Sr(3)-O(10) bond lengths are 2.75 Å. Both Sr(3)-O(5) bond lengths are 2.79 Å. Both Sr(3)-O(6) bond lengths are 2.78 Å. Both Sr(3)-O(7) bond lengths are 2.79 Å. Both Sr(3)-O(8) bond lengths are 2.78 Å. In the fourth Sr site, Sr(4) is bonded to one O(11), one O(14), two equivalent O(12), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. The Sr(4)-O(11) bond length is 2.79 Å. The Sr(4)-O(14) bond length is 2.77 Å. Both Sr(4)-O(12) bond lengths are 2.78 Å. Both Sr(4)-O(5) bond lengths are 2.75 Å. Both Sr(4)-O(6) bond lengths are 2.74 Å. Both Sr(4)-O(7) bond lengths are 2.74 Å. Both Sr(4)-O(8) bond lengths are 2.73 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(11), one O(14), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(12) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(4)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. The Ca(1)-O(1) bond length is 2.73 Å. The Ca(1)-O(11) bond length is 2.76 Å. The Ca(1)-O(14) bond length is 2.73 Å. The Ca(1)-O(2) bond length is 2.71 Å. The Ca(1)-O(3) bond length is 2.72 Å. The Ca(1)-O(4) bond length is 2.69 Å. The Ca(1)-O(5) bond length is 2.72 Å. The Ca(1)-O(6) bond length is 2.70 Å. The Ca(1)-O(7) bond length is 2.71 Å. The Ca(1)-O(8) bond length is 2.69 Å. Both Ca(1)-O(12) bond lengths are 2.75 Å. In the second Ca site, Ca(2) is bonded to one O(11), one O(14), two equivalent O(1), two equivalent O(12), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(4)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, a faceface with one Mn(2)O6 octahedra, a faceface with one Mn(3)O6 octahedra, a faceface with one Fe(1)O6 octahedra, a faceface with one Fe(3)O6 octahedra, faces with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. The Ca(2)-O(11) bond length is 2.73 Å. The Ca(2)-O(14) bond length is 2.70 Å. Both Ca(2)-O(1) bond lengths are 2.72 Å. Both Ca(2)-O(12) bond lengths are 2.72 Å. Both Ca(2)-O(2) bond lengths are 2.70 Å. Both Ca(2)-O(3) bond lengths are 2.71 Å. Both Ca(2)-O(4) bond lengths are 2.69 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mn(1)-O(10) bond length is 1.92 Å. The Mn(1)-O(12) bond length is 1.90 Å. The Mn(1)-O(3) bond length is 1.91 Å. The Mn(1)-O(4) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.92 Å. The Mn(1)-O(8) bond length is 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(13), one O(14), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mn(2)-O(13) bond length is 1.97 Å. The Mn(2)-O(14) bond length is 1.93 Å. Both Mn(2)-O(2) bond lengths are 1.91 Å. Both Mn(2)-O(6) bond lengths are 1.92 Å. In the third Mn site, Mn(3) is bonded to one O(13), one O(14), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mn(3)-O(13) bond length is 1.94 Å. The Mn(3)-O(14) bond length is 1.92 Å. Both Mn(3)-O(4) bond lengths are 1.93 Å. Both Mn(3)-O(8) bond lengths are 1.94 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(9), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Fe(1)-O(11) bond length is 1.90 Å. The Fe(1)-O(9) bond length is 1.93 Å. Both Fe(1)-O(1) bond lengths are 1.91 Å. Both Fe(1)-O(5) bond lengths are 1.92 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Fe(2)-O(1) bond length is 1.96 Å. The Fe(2)-O(10) bond length is 1.98 Å. The Fe(2)-O(12) bond length is 1.95 Å. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(5) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 1.98 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(9), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, a faceface with one Sr(2)O12 cuboctahedra, a faceface with one Sr(3)O12 cuboctahedra, a faceface with one Sr(4)O12 cuboctahedra, a faceface with one Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Fe(3)-O(11) bond length is 1.95 Å. The Fe(3)-O(9) bond length is 1.98 Å. Both Fe(3)-O(3) bond lengths are 1.97 Å. Both Fe(3)-O(7) bond lengths are 1.98 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Mn(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Mn(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(2), one Mn(1), and one Mn(3) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Fe(1), and one Fe(2) atom to form distorted OSr3CaFe2 octahedra that share corners with two equivalent O(13)Sr4Mn2 octahedra, corners with two equivalent O(10)Sr4MnFe octahedra, a faceface with one O(5)Sr3CaFe2 octahedra, a faceface with one O(9)Sr4Fe2 octahedra, and a faceface with one O(10)Sr4MnFe octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Mn(2), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(3) atom. In the ninth O site, O(9) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Fe(1), and one Fe(3) atom to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(13)Sr4Mn2 octahedra, edges with four equivalent O(10)Sr4MnFe octahedra, and faces with two equivalent O(5)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Mn(1), and one Fe(2) atom to form distorted OSr4MnFe octahedra that share corners with two equivalent O(5)Sr3CaFe2 octahedra, corners with four equivalent O(10)Sr4MnFe octahedra, edges with two equivalent O(9)Sr4Fe2 octahedra, edges with two equivalent O(13)Sr4Mn2 octahedra, and a faceface with one O(5)Sr3CaFe2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Sr(4), one Ca(2), two equivalent Ca(1), one Fe(1), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Sr(4), one Ca(2), two equivalent Ca(1), one Mn(1), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Mn(2), and one Mn(3) atom to form distorted OSr4Mn2 octahedra that share corners with four equivalent O(5)Sr3CaFe2 octahedra, corners with four equivalent O(9)Sr4Fe2 octahedra, and edges with four equivalent O(10)Sr4MnFe octahedra. The corner-sharing octahedral tilt angles range from 1-60°. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Sr(4), one Ca(2), two equivalent Ca(1), one Mn(2), and one Mn(3) atom.

[CIF] data_Sr5Ca3Mn4(FeO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.770 _cell_length_b 7.770 _cell_length_c 7.754 _cell_angle_alpha 89.998 _cell_angle_beta 89.998 _cell_angle_gamma 89.998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Ca3Mn4(FeO6)4 _chemical_formula_sum 'Sr5 Ca3 Mn4 Fe4 O24' _cell_volume 468.205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.749 0.251 0.251 1.0 Sr Sr1 1 0.251 0.251 0.251 1.0 Sr Sr2 1 0.749 0.749 0.251 1.0 Sr Sr3 1 0.251 0.749 0.251 1.0 Sr Sr4 1 0.749 0.749 0.749 1.0 Ca Ca5 1 0.749 0.251 0.749 1.0 Ca Ca6 1 0.251 0.251 0.749 1.0 Ca Ca7 1 0.251 0.749 0.749 1.0 Mn Mn8 1 0.499 0.001 0.502 1.0 Mn Mn9 1 0.499 0.499 0.998 1.0 Mn Mn10 1 0.001 0.499 0.502 1.0 Mn Mn11 1 0.499 0.499 0.502 1.0 Fe Fe12 1 0.001 0.001 0.998 1.0 Fe Fe13 1 0.499 0.001 0.998 1.0 Fe Fe14 1 0.001 0.001 0.502 1.0 Fe Fe15 1 0.001 0.499 0.998 1.0 O O16 1 0.001 0.247 0.994 1.0 O O17 1 0.499 0.254 0.994 1.0 O O18 1 0.001 0.254 0.506 1.0 O O19 1 0.500 0.251 0.507 1.0 O O20 1 0.003 0.753 0.996 1.0 O O21 1 0.497 0.746 0.996 1.0 O O22 1 0.003 0.746 0.504 1.0 O O23 1 0.497 0.749 0.504 1.0 O O24 1 0.001 0.001 0.247 1.0 O O25 1 0.499 0.001 0.254 1.0 O O26 1 0.003 0.003 0.753 1.0 O O27 1 0.497 0.003 0.746 1.0 O O28 1 0.001 0.499 0.254 1.0 O O29 1 0.500 0.500 0.251 1.0 O O30 1 0.003 0.497 0.746 1.0 O O31 1 0.497 0.497 0.749 1.0 O O32 1 0.753 0.003 0.996 1.0 O O33 1 0.247 0.001 0.994 1.0 O O34 1 0.746 0.003 0.504 1.0 O O35 1 0.254 0.001 0.506 1.0 O O36 1 0.746 0.497 0.996 1.0 O O37 1 0.254 0.499 0.994 1.0 O O38 1 0.749 0.497 0.504 1.0 O O39 1 0.251 0.500 0.507 1.0 [/CIF]

ReAg3

P6_3/mmc

hexagonal

ReAg3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Re(1) is bonded to twelve equivalent Ag(1) atoms to form ReAg12 cuboctahedra that share corners with six equivalent Re(1)Ag12 cuboctahedra, corners with twelve equivalent Ag(1)Re4Ag8 cuboctahedra, edges with eighteen equivalent Ag(1)Re4Ag8 cuboctahedra, faces with eight equivalent Re(1)Ag12 cuboctahedra, and faces with twelve equivalent Ag(1)Re4Ag8 cuboctahedra. Ag(1) is bonded to four equivalent Re(1) and eight equivalent Ag(1) atoms to form AgRe4Ag8 cuboctahedra that share corners with four equivalent Re(1)Ag12 cuboctahedra, corners with fourteen equivalent Ag(1)Re4Ag8 cuboctahedra, edges with six equivalent Re(1)Ag12 cuboctahedra, edges with twelve equivalent Ag(1)Re4Ag8 cuboctahedra, faces with four equivalent Re(1)Ag12 cuboctahedra, and faces with sixteen equivalent Ag(1)Re4Ag8 cuboctahedra.

ReAg3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Re(1) is bonded to twelve equivalent Ag(1) atoms to form ReAg12 cuboctahedra that share corners with six equivalent Re(1)Ag12 cuboctahedra, corners with twelve equivalent Ag(1)Re4Ag8 cuboctahedra, edges with eighteen equivalent Ag(1)Re4Ag8 cuboctahedra, faces with eight equivalent Re(1)Ag12 cuboctahedra, and faces with twelve equivalent Ag(1)Re4Ag8 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.92 Å) Re(1)-Ag(1) bond lengths. Ag(1) is bonded to four equivalent Re(1) and eight equivalent Ag(1) atoms to form AgRe4Ag8 cuboctahedra that share corners with four equivalent Re(1)Ag12 cuboctahedra, corners with fourteen equivalent Ag(1)Re4Ag8 cuboctahedra, edges with six equivalent Re(1)Ag12 cuboctahedra, edges with twelve equivalent Ag(1)Re4Ag8 cuboctahedra, faces with four equivalent Re(1)Ag12 cuboctahedra, and faces with sixteen equivalent Ag(1)Re4Ag8 cuboctahedra. There are six shorter (2.87 Å) and two longer (2.96 Å) Ag(1)-Ag(1) bond lengths.

[CIF] data_ReAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.834 _cell_length_b 5.834 _cell_length_c 4.606 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReAg3 _chemical_formula_sum 'Re2 Ag6' _cell_volume 135.752 _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 Re Re0 1 0.333 0.667 0.750 1.0 Re Re1 1 0.667 0.333 0.250 1.0 Ag Ag2 1 0.169 0.339 0.250 1.0 Ag Ag3 1 0.661 0.831 0.250 1.0 Ag Ag4 1 0.169 0.831 0.250 1.0 Ag Ag5 1 0.831 0.661 0.750 1.0 Ag Ag6 1 0.339 0.169 0.750 1.0 Ag Ag7 1 0.831 0.169 0.750 1.0 [/CIF]

DyMn6(Sn2Ge)2

P6/mmm

hexagonal

DyMn6(Sn2Ge)2 crystallizes in the hexagonal P6/mmm space group. Dy(1) is bonded to two equivalent Sn(2) and six equivalent Ge(1) atoms to form distorted edge-sharing DySn2Ge6 hexagonal bipyramids. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Ge(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to one Dy(1), six equivalent Mn(1), and one Sn(2) atom. Ge(1) is bonded in a 9-coordinate geometry to three equivalent Dy(1) and six equivalent Mn(1) atoms.

DyMn6(Sn2Ge)2 crystallizes in the hexagonal P6/mmm space group. Dy(1) is bonded to two equivalent Sn(2) and six equivalent Ge(1) atoms to form distorted edge-sharing DySn2Ge6 hexagonal bipyramids. Both Dy(1)-Sn(2) bond lengths are 2.91 Å. All Dy(1)-Ge(1) bond lengths are 3.10 Å. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Ge(1) atoms. Both Mn(1)-Sn(1) bond lengths are 2.80 Å. Both Mn(1)-Sn(2) bond lengths are 2.83 Å. Both Mn(1)-Ge(1) bond lengths are 2.55 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to one Dy(1), six equivalent Mn(1), and one Sn(2) atom. The Sn(2)-Sn(2) bond length is 2.89 Å. Ge(1) is bonded in a 9-coordinate geometry to three equivalent Dy(1) and six equivalent Mn(1) atoms.

[CIF] data_DyMn6(Sn2Ge)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.375 _cell_length_b 5.375 _cell_length_c 8.714 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyMn6(Sn2Ge)2 _chemical_formula_sum 'Dy1 Mn6 Sn4 Ge2' _cell_volume 217.989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.500 0.500 0.768 1.0 Mn Mn2 1 0.500 0.500 0.232 1.0 Mn Mn3 1 0.000 0.500 0.768 1.0 Mn Mn4 1 0.000 0.500 0.232 1.0 Mn Mn5 1 0.500 0.000 0.768 1.0 Mn Mn6 1 0.500 0.000 0.232 1.0 Sn Sn7 1 0.667 0.333 0.500 1.0 Sn Sn8 1 0.333 0.667 0.500 1.0 Sn Sn9 1 0.000 0.000 0.666 1.0 Sn Sn10 1 0.000 0.000 0.334 1.0 Ge Ge11 1 0.667 0.333 0.000 1.0 Ge Ge12 1 0.333 0.667 0.000 1.0 [/CIF]

Sr2CoMoO6

C2/m

monoclinic

Sr2CoMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.

Sr2CoMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. There are three shorter (2.82 Å) and one longer (2.83 Å) Sr(1)-O(1) bond length. There are a spread of Sr(1)-O(2) bond distances ranging from 2.83-2.85 Å. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mo(1)-O(1) bond lengths are 1.94 Å. All Mo(1)-O(2) bond lengths are 1.94 Å. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(1) bond lengths are 2.08 Å. All Co(1)-O(2) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Mo(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.

[CIF] data_Sr2CoMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.646 _cell_length_b 5.655 _cell_length_c 5.668 _cell_angle_alpha 119.798 _cell_angle_beta 119.845 _cell_angle_gamma 90.053 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoMoO6 _chemical_formula_sum 'Sr2 Co1 Mo1 O6' _cell_volume 128.596 _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 Co Co0 1 0.000 0.000 0.000 1.0 Mo Mo1 1 0.500 0.500 0.000 1.0 O O2 1 0.259 0.259 0.517 1.0 O O3 1 0.742 0.257 0.999 1.0 O O4 1 0.258 0.743 0.001 1.0 O O5 1 0.741 0.741 0.483 1.0 O O6 1 0.743 0.744 0.002 1.0 O O7 1 0.257 0.256 0.998 1.0 Sr Sr8 1 0.250 0.751 0.501 1.0 Sr Sr9 1 0.750 0.249 0.499 1.0 [/CIF]

Ta4Co2C

Fd-3m

cubic

Ta4Co2C crystallizes in the cubic Fd-3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent C(1) atoms. Co(1) is bonded in a 12-coordinate geometry to three equivalent Ta(1), six equivalent Ta(2), and three equivalent Co(1) atoms. C(1) is bonded to six equivalent Ta(2) atoms to form corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.

Ta4Co2C crystallizes in the cubic Fd-3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. All Ta(1)-Co(1) bond lengths are 2.51 Å. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent C(1) atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Ta(2)-Co(1) bond lengths. Both Ta(2)-C(1) bond lengths are 2.18 Å. Co(1) is bonded in a 12-coordinate geometry to three equivalent Ta(1), six equivalent Ta(2), and three equivalent Co(1) atoms. All Co(1)-Co(1) bond lengths are 2.70 Å. C(1) is bonded to six equivalent Ta(2) atoms to form corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.

[CIF] data_Ta4Co2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.235 _cell_length_b 8.235 _cell_length_c 8.235 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4Co2C _chemical_formula_sum 'Ta16 Co8 C4' _cell_volume 394.859 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.125 0.625 0.625 1.0 Ta Ta1 1 0.625 0.125 0.625 1.0 Ta Ta2 1 0.625 0.625 0.125 1.0 Ta Ta3 1 0.625 0.625 0.625 1.0 Ta Ta4 1 0.812 0.812 0.188 1.0 Ta Ta5 1 0.188 0.188 0.812 1.0 Ta Ta6 1 0.812 0.188 0.812 1.0 Ta Ta7 1 0.188 0.812 0.188 1.0 Ta Ta8 1 0.188 0.812 0.812 1.0 Ta Ta9 1 0.812 0.188 0.188 1.0 Ta Ta10 1 0.438 0.438 0.062 1.0 Ta Ta11 1 0.062 0.062 0.438 1.0 Ta Ta12 1 0.438 0.062 0.438 1.0 Ta Ta13 1 0.062 0.438 0.062 1.0 Ta Ta14 1 0.062 0.438 0.438 1.0 Ta Ta15 1 0.438 0.062 0.062 1.0 Co Co16 1 0.746 0.418 0.418 1.0 Co Co17 1 0.418 0.746 0.418 1.0 Co Co18 1 0.418 0.418 0.746 1.0 Co Co19 1 0.418 0.418 0.418 1.0 Co Co20 1 0.504 0.832 0.832 1.0 Co Co21 1 0.832 0.504 0.832 1.0 Co Co22 1 0.832 0.832 0.504 1.0 Co Co23 1 0.832 0.832 0.832 1.0 C C24 1 0.625 0.125 0.125 1.0 C C25 1 0.125 0.625 0.125 1.0 C C26 1 0.125 0.125 0.625 1.0 C C27 1 0.125 0.125 0.125 1.0 [/CIF]

NaFe(SO4)2

Pnma

orthorhombic

NaFe(SO4)2 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(4), and three equivalent O(2) atoms. Fe(1) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. In the second S site, S(2) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one S(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(2) atom.

NaFe(SO4)2 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(4), and three equivalent O(2) atoms. The Na(1)-O(1) bond length is 2.36 Å. Both Na(1)-O(4) bond lengths are 2.56 Å. There is one shorter (2.38 Å) and two longer (2.73 Å) Na(1)-O(2) bond lengths. Fe(1) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. The Fe(1)-O(3) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 2.04 Å. Both Fe(1)-O(4) bond lengths are 2.05 Å. Both Fe(1)-O(6) bond lengths are 2.00 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. The S(1)-O(1) bond length is 1.44 Å. The S(1)-O(5) bond length is 1.50 Å. Both S(1)-O(6) bond lengths are 1.50 Å. In the second S site, S(2) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. The S(2)-O(2) bond length is 1.46 Å. The S(2)-O(3) bond length is 1.48 Å. Both S(2)-O(4) bond lengths are 1.50 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Na(1) and one S(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Fe(1), and one S(2) atom.

[CIF] data_NaFe(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.191 _cell_length_b 14.336 _cell_length_c 8.309 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFe(SO4)2 _chemical_formula_sum 'Na4 Fe4 S8 O32' _cell_volume 618.331 _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 0.750 0.580 0.919 1.0 Na Na1 1 0.250 0.420 0.081 1.0 Na Na2 1 0.250 0.920 0.419 1.0 Na Na3 1 0.750 0.080 0.581 1.0 Fe Fe4 1 0.750 0.653 0.496 1.0 Fe Fe5 1 0.250 0.347 0.504 1.0 Fe Fe6 1 0.250 0.847 0.996 1.0 Fe Fe7 1 0.750 0.153 0.004 1.0 S S8 1 0.750 0.836 0.747 1.0 S S9 1 0.250 0.164 0.253 1.0 S S10 1 0.250 0.664 0.247 1.0 S S11 1 0.750 0.336 0.753 1.0 S S12 1 0.750 0.941 0.196 1.0 S S13 1 0.250 0.059 0.804 1.0 S S14 1 0.250 0.559 0.696 1.0 S S15 1 0.750 0.441 0.304 1.0 O O16 1 0.750 0.935 0.718 1.0 O O17 1 0.250 0.065 0.282 1.0 O O18 1 0.250 0.565 0.218 1.0 O O19 1 0.750 0.435 0.782 1.0 O O20 1 0.750 0.971 0.364 1.0 O O21 1 0.250 0.029 0.636 1.0 O O22 1 0.250 0.529 0.864 1.0 O O23 1 0.750 0.471 0.136 1.0 O O24 1 0.750 0.520 0.420 1.0 O O25 1 0.250 0.480 0.580 1.0 O O26 1 0.250 0.980 0.920 1.0 O O27 1 0.750 0.020 0.080 1.0 O O28 1 0.016 0.617 0.668 1.0 O O29 1 0.984 0.383 0.332 1.0 O O30 1 0.984 0.883 0.168 1.0 O O31 1 0.516 0.383 0.332 1.0 O O32 1 0.016 0.117 0.832 1.0 O O33 1 0.484 0.617 0.668 1.0 O O34 1 0.484 0.117 0.832 1.0 O O35 1 0.516 0.883 0.168 1.0 O O36 1 0.750 0.785 0.589 1.0 O O37 1 0.250 0.215 0.411 1.0 O O38 1 0.250 0.715 0.089 1.0 O O39 1 0.750 0.285 0.911 1.0 O O40 1 0.982 0.805 0.839 1.0 O O41 1 0.018 0.195 0.161 1.0 O O42 1 0.018 0.695 0.339 1.0 O O43 1 0.482 0.195 0.161 1.0 O O44 1 0.982 0.305 0.661 1.0 O O45 1 0.518 0.805 0.839 1.0 O O46 1 0.518 0.305 0.661 1.0 O O47 1 0.482 0.695 0.339 1.0 [/CIF]

Fe7Se3

Pnma

orthorhombic

Fe7Se3 crystallizes in the orthorhombic Pnma space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to two equivalent Se(2) atoms. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 9-coordinate geometry to one Fe(5), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Fe(3), one Fe(4), one Fe(5), two equivalent Fe(1), and two equivalent Fe(2) atoms.

Fe7Se3 crystallizes in the orthorhombic Pnma space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. The Fe(1)-Se(1) bond length is 2.41 Å. There is one shorter (2.34 Å) and one longer (2.65 Å) Fe(1)-Se(2) bond length. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There is one shorter (2.53 Å) and one longer (2.93 Å) Fe(2)-Se(1) bond length. There is one shorter (2.45 Å) and one longer (2.54 Å) Fe(2)-Se(2) bond length. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to two equivalent Se(2) atoms. Both Fe(3)-Se(2) bond lengths are 2.57 Å. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There is one shorter (2.70 Å) and one longer (2.71 Å) Fe(4)-Se(1) bond length. Both Fe(4)-Se(2) bond lengths are 2.55 Å. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. The Fe(5)-Se(1) bond length is 2.49 Å. Both Fe(5)-Se(2) bond lengths are 2.47 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 9-coordinate geometry to one Fe(5), two equivalent Fe(1), two equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Fe(3), one Fe(4), one Fe(5), two equivalent Fe(1), and two equivalent Fe(2) atoms.

[CIF] data_Fe7Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.646 _cell_length_b 7.964 _cell_length_c 12.537 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe7Se3 _chemical_formula_sum 'Fe28 Se12' _cell_volume 563.719 _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 0.482 0.508 0.197 1.0 Fe Fe1 1 0.681 0.413 0.009 1.0 Fe Fe2 1 0.252 0.250 0.299 1.0 Fe Fe3 1 0.181 0.087 0.491 1.0 Fe Fe4 1 0.018 0.492 0.697 1.0 Fe Fe5 1 0.817 0.250 0.814 1.0 Fe Fe6 1 0.183 0.750 0.186 1.0 Fe Fe7 1 0.138 0.750 0.599 1.0 Fe Fe8 1 0.518 0.008 0.803 1.0 Fe Fe9 1 0.748 0.750 0.701 1.0 Fe Fe10 1 0.518 0.492 0.803 1.0 Fe Fe11 1 0.862 0.250 0.401 1.0 Fe Fe12 1 0.317 0.250 0.686 1.0 Fe Fe13 1 0.018 0.008 0.697 1.0 Fe Fe14 1 0.982 0.508 0.303 1.0 Fe Fe15 1 0.683 0.750 0.314 1.0 Fe Fe16 1 0.819 0.913 0.509 1.0 Fe Fe17 1 0.982 0.992 0.303 1.0 Fe Fe18 1 0.819 0.587 0.509 1.0 Fe Fe19 1 0.319 0.587 0.991 1.0 Fe Fe20 1 0.681 0.087 0.009 1.0 Fe Fe21 1 0.248 0.750 0.799 1.0 Fe Fe22 1 0.638 0.750 0.901 1.0 Fe Fe23 1 0.752 0.250 0.201 1.0 Fe Fe24 1 0.482 0.992 0.197 1.0 Fe Fe25 1 0.319 0.913 0.991 1.0 Fe Fe26 1 0.181 0.413 0.491 1.0 Fe Fe27 1 0.362 0.250 0.099 1.0 Se Se28 1 0.620 0.750 0.099 1.0 Se Se29 1 0.120 0.750 0.401 1.0 Se Se30 1 0.952 0.538 0.878 1.0 Se Se31 1 0.548 0.462 0.378 1.0 Se Se32 1 0.048 0.462 0.122 1.0 Se Se33 1 0.880 0.250 0.599 1.0 Se Se34 1 0.452 0.538 0.622 1.0 Se Se35 1 0.548 0.038 0.378 1.0 Se Se36 1 0.952 0.962 0.878 1.0 Se Se37 1 0.048 0.038 0.122 1.0 Se Se38 1 0.380 0.250 0.901 1.0 Se Se39 1 0.452 0.962 0.622 1.0 [/CIF]

Li3V2F12

P2_1/c

monoclinic

Li3V2F12 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(4), one F(5), and one F(6) atom. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom.

Li3V2F12 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent F(3) atoms. Both Li(1)-F(3) bond lengths are 1.75 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(4), one F(5), and one F(6) atom. The Li(2)-F(4) bond length is 1.89 Å. The Li(2)-F(5) bond length is 1.84 Å. The Li(2)-F(6) bond length is 1.85 Å. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. The V(1)-F(1) bond length is 1.77 Å. The V(1)-F(2) bond length is 1.83 Å. The V(1)-F(3) bond length is 1.90 Å. The V(1)-F(4) bond length is 1.87 Å. The V(1)-F(5) bond length is 1.88 Å. The V(1)-F(6) bond length is 1.86 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom.

[CIF] data_Li3V2F12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.528 _cell_length_b 5.318 _cell_length_c 10.483 _cell_angle_alpha 80.214 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3V2F12 _chemical_formula_sum 'Li6 V4 F24' _cell_volume 578.451 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.327 0.397 0.121 1.0 Li Li3 1 0.173 0.397 0.621 1.0 Li Li4 1 0.827 0.603 0.379 1.0 Li Li5 1 0.673 0.603 0.879 1.0 V V6 1 0.650 0.259 0.192 1.0 V V7 1 0.850 0.259 0.692 1.0 V V8 1 0.150 0.741 0.308 1.0 V V9 1 0.350 0.741 0.808 1.0 F F10 1 0.088 0.003 0.372 1.0 F F11 1 0.793 0.083 0.250 1.0 F F12 1 0.573 0.147 0.356 1.0 F F13 1 0.412 0.003 0.872 1.0 F F14 1 0.707 0.083 0.750 1.0 F F15 1 0.726 0.396 0.035 1.0 F F16 1 0.927 0.147 0.856 1.0 F F17 1 0.498 0.436 0.143 1.0 F F18 1 0.208 0.459 0.243 1.0 F F19 1 0.774 0.396 0.535 1.0 F F20 1 0.708 0.541 0.257 1.0 F F21 1 0.002 0.436 0.643 1.0 F F22 1 0.998 0.564 0.357 1.0 F F23 1 0.292 0.459 0.743 1.0 F F24 1 0.226 0.604 0.465 1.0 F F25 1 0.792 0.541 0.757 1.0 F F26 1 0.502 0.564 0.857 1.0 F F27 1 0.073 0.853 0.144 1.0 F F28 1 0.274 0.604 0.965 1.0 F F29 1 0.293 0.917 0.250 1.0 F F30 1 0.588 0.997 0.128 1.0 F F31 1 0.427 0.853 0.644 1.0 F F32 1 0.207 0.917 0.750 1.0 F F33 1 0.912 0.997 0.628 1.0 [/CIF]

Yb2Cl2F

P4/mmm

tetragonal

Yb2Cl2F is Indium-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2Cl2F cluster. Yb(1) is bonded in a linear geometry to one Cl(1) and one F(1) atom. Cl(1) is bonded in a single-bond geometry to one Yb(1) atom. F(1) is bonded in a linear geometry to two equivalent Yb(1) atoms.

Yb2Cl2F is Indium-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2Cl2F cluster. Yb(1) is bonded in a linear geometry to one Cl(1) and one F(1) atom. The Yb(1)-Cl(1) bond length is 2.43 Å. The Yb(1)-F(1) bond length is 2.15 Å. Cl(1) is bonded in a single-bond geometry to one Yb(1) atom. F(1) is bonded in a linear geometry to two equivalent Yb(1) atoms.

[CIF] data_Yb2Cl2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.267 _cell_length_b 5.267 _cell_length_c 12.711 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Cl2F _chemical_formula_sum 'Yb2 Cl2 F1' _cell_volume 352.662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.500 0.500 0.169 1.0 Yb Yb1 1 0.500 0.500 0.831 1.0 Cl Cl2 1 0.500 0.500 0.640 1.0 Cl Cl3 1 0.500 0.500 0.360 1.0 F F4 1 0.500 0.500 0.000 1.0 [/CIF]

CsUBr3

Pm-3m

cubic

CsUBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent U(1)Br6 octahedra. U(1) is bonded to six equivalent Br(1) atoms to form UBr6 octahedra that share corners with six equivalent U(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent U(1) atoms.

CsUBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent U(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 4.09 Å. U(1) is bonded to six equivalent Br(1) atoms to form UBr6 octahedra that share corners with six equivalent U(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All U(1)-Br(1) bond lengths are 2.89 Å. Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent U(1) atoms.

[CIF] data_CsUBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.786 _cell_length_b 5.786 _cell_length_c 5.786 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsUBr3 _chemical_formula_sum 'Cs1 U1 Br3' _cell_volume 193.713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.500 0.500 0.500 1.0 U U1 1 0.000 0.000 0.000 1.0 Br Br2 1 0.000 0.000 0.500 1.0 Br Br3 1 0.000 0.500 0.000 1.0 Br Br4 1 0.500 0.000 0.000 1.0 [/CIF]

(NTeO7I)2(O2)3

P-1

triclinic

(NTeO7I)2(O2)3 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and two NTeO7I clusters. In each NTeO7I cluster, N(1) is bonded in a water-like geometry to one O(6) and one O(7) atom. Te(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Te(1) atom. In the second O site, O(3) is bonded in a single-bond geometry to one Te(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Te(1) and one I(1) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one N(1) and one Te(1) atom. In the fifth O site, O(7) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(8) is bonded in a single-bond geometry to one I(1) atom. In the seventh O site, O(9) is bonded in a single-bond geometry to one I(1) atom. I(1) is bonded in a trigonal non-coplanar geometry to one O(4), one O(8), and one O(9) atom.

(NTeO7I)2(O2)3 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and two NTeO7I clusters. In each NTeO7I cluster, N(1) is bonded in a water-like geometry to one O(6) and one O(7) atom. The N(1)-O(6) bond length is 1.72 Å. The N(1)-O(7) bond length is 1.14 Å. Te(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. The Te(1)-O(2) bond length is 1.80 Å. The Te(1)-O(3) bond length is 1.81 Å. The Te(1)-O(4) bond length is 1.95 Å. The Te(1)-O(6) bond length is 1.92 Å. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Te(1) atom. In the second O site, O(3) is bonded in a single-bond geometry to one Te(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Te(1) and one I(1) atom. The O(4)-I(1) bond length is 2.05 Å. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one N(1) and one Te(1) atom. In the fifth O site, O(7) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(8) is bonded in a single-bond geometry to one I(1) atom. The O(8)-I(1) bond length is 1.79 Å. In the seventh O site, O(9) is bonded in a single-bond geometry to one I(1) atom. The O(9)-I(1) bond length is 1.78 Å. I(1) is bonded in a trigonal non-coplanar geometry to one O(4), one O(8), and one O(9) atom.

[CIF] data_TeINO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.908 _cell_length_b 9.010 _cell_length_c 9.915 _cell_angle_alpha 89.492 _cell_angle_beta 109.195 _cell_angle_gamma 105.377 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeINO10 _chemical_formula_sum 'Te2 I2 N2 O20' _cell_volume 559.815 _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 Te Te0 1 0.974 0.349 0.665 1.0 Te Te1 1 0.026 0.651 0.335 1.0 I I2 1 0.536 0.359 0.242 1.0 I I3 1 0.464 0.641 0.758 1.0 N N4 1 0.886 0.258 0.952 1.0 N N5 1 0.114 0.742 0.048 1.0 O O6 1 0.417 0.116 0.770 1.0 O O7 1 0.583 0.884 0.230 1.0 O O8 1 0.104 0.285 0.555 1.0 O O9 1 0.896 0.715 0.445 1.0 O O10 1 0.711 0.374 0.577 1.0 O O11 1 0.289 0.626 0.423 1.0 O O12 1 0.160 0.550 0.761 1.0 O O13 1 0.840 0.450 0.239 1.0 O O14 1 0.257 0.004 0.738 1.0 O O15 1 0.743 0.996 0.262 1.0 O O16 1 0.991 0.224 0.824 1.0 O O17 1 0.009 0.776 0.176 1.0 O O18 1 0.076 0.826 0.963 1.0 O O19 1 0.924 0.174 0.037 1.0 O O20 1 0.532 0.795 0.892 1.0 O O21 1 0.468 0.205 0.108 1.0 O O22 1 0.599 0.504 0.846 1.0 O O23 1 0.401 0.496 0.154 1.0 O O24 1 0.581 0.985 0.540 1.0 O O25 1 0.419 0.015 0.460 1.0 [/CIF]

CaNiIn2

Cmcm

orthorhombic

CaNiIn2 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 13-coordinate geometry to three equivalent Ni(1) and ten equivalent In(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1) and six equivalent In(1) atoms. In(1) is bonded in a 12-coordinate geometry to five equivalent Ca(1), three equivalent Ni(1), and four equivalent In(1) atoms.

CaNiIn2 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 13-coordinate geometry to three equivalent Ni(1) and ten equivalent In(1) atoms. There is one shorter (2.92 Å) and two longer (3.17 Å) Ca(1)-Ni(1) bond lengths. There are a spread of Ca(1)-In(1) bond distances ranging from 3.29-3.43 Å. Ni(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1) and six equivalent In(1) atoms. There are two shorter (2.66 Å) and four longer (2.71 Å) Ni(1)-In(1) bond lengths. In(1) is bonded in a 12-coordinate geometry to five equivalent Ca(1), three equivalent Ni(1), and four equivalent In(1) atoms. There are a spread of In(1)-In(1) bond distances ranging from 2.98-3.28 Å.

[CIF] data_CaIn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.678 _cell_length_b 5.678 _cell_length_c 7.548 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 135.313 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Ni _chemical_formula_sum 'Ca2 In4 Ni2' _cell_volume 171.100 _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 0.560 0.440 0.250 1.0 Ca Ca1 1 0.440 0.560 0.750 1.0 In In2 1 0.849 0.151 0.447 1.0 In In3 1 0.151 0.849 0.553 1.0 In In4 1 0.849 0.151 0.053 1.0 In In5 1 0.151 0.849 0.947 1.0 Ni Ni6 1 0.282 0.718 0.250 1.0 Ni Ni7 1 0.718 0.282 0.750 1.0 [/CIF]

MgLaNb2

Fm-3m

cubic

MgLaNb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Nb(1) atoms. La(1) is bonded in a body-centered cubic geometry to eight equivalent Nb(1) atoms. Nb(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent La(1) atoms.

MgLaNb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Nb(1) atoms. All Mg(1)-Nb(1) bond lengths are 3.05 Å. La(1) is bonded in a body-centered cubic geometry to eight equivalent Nb(1) atoms. All La(1)-Nb(1) bond lengths are 3.05 Å. Nb(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent La(1) atoms.

[CIF] data_LaMgNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.974 _cell_length_b 4.974 _cell_length_c 4.974 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgNb2 _chemical_formula_sum 'La1 Mg1 Nb2' _cell_volume 87.012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Nb Nb2 1 0.750 0.750 0.750 1.0 Nb Nb3 1 0.250 0.250 0.250 1.0 [/CIF]