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LiPmIn2

Fm-3m

cubic

LiPmIn2 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 In(1) atoms. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. In(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Pm(1) atoms.

LiPmIn2 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 In(1) atoms. All Li(1)-In(1) bond lengths are 3.17 Å. Pm(1) is bonded in a body-centered cubic geometry to eight equivalent In(1) atoms. All Pm(1)-In(1) bond lengths are 3.17 Å. In(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Pm(1) atoms.

[CIF] data_LiPmIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.182 _cell_length_b 5.182 _cell_length_c 5.182 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPmIn2 _chemical_formula_sum 'Li1 Pm1 In2' _cell_volume 98.424 _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 Pm Pm1 1 0.000 0.000 0.000 1.0 In In2 1 0.750 0.750 0.750 1.0 In In3 1 0.250 0.250 0.250 1.0 [/CIF]

KCr2FeO10

C2/m

monoclinic

KCr2FeO10 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CrO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Cr(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Cr(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to two equivalent K(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Fe(1) atom.

KCr2FeO10 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Both K(1)-O(2) bond lengths are 2.76 Å. All K(1)-O(1) bond lengths are 2.86 Å. All K(1)-O(3) bond lengths are 3.18 Å. Cr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form CrO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. The Cr(1)-O(2) bond length is 1.61 Å. The Cr(1)-O(3) bond length is 1.62 Å. Both Cr(1)-O(1) bond lengths are 1.73 Å. Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Cr(1)O4 tetrahedra. Both Fe(1)-O(4) bond lengths are 1.83 Å. All Fe(1)-O(1) bond lengths are 1.91 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1), one Cr(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to two equivalent K(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Fe(1) atom.

[CIF] data_KCr2FeO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.227 _cell_length_b 6.227 _cell_length_c 7.793 _cell_angle_alpha 67.612 _cell_angle_beta 67.612 _cell_angle_gamma 52.070 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCr2FeO10 _chemical_formula_sum 'K1 Cr2 Fe1 O10' _cell_volume 215.913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.000 0.000 0.500 1.0 Cr Cr1 1 0.607 0.607 0.723 1.0 Cr Cr2 1 0.393 0.393 0.277 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 O O4 1 0.254 0.768 0.818 1.0 O O5 1 0.768 0.254 0.818 1.0 O O6 1 0.746 0.232 0.182 1.0 O O7 1 0.232 0.746 0.182 1.0 O O8 1 0.739 0.739 0.759 1.0 O O9 1 0.261 0.261 0.241 1.0 O O10 1 0.645 0.645 0.498 1.0 O O11 1 0.355 0.355 0.502 1.0 O O12 1 0.821 0.821 0.082 1.0 O O13 1 0.179 0.179 0.918 1.0 [/CIF]

Fe6O11F

Amm2

orthorhombic

Fe6O11F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the second Fe site, Fe(2) is bonded to one O(3), one O(8), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Fe site, Fe(4) is bonded to one O(4), four equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(7), and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with four equivalent Fe(4)O5F octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(6) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms.

Fe6O11F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. Both Fe(1)-O(1) bond lengths are 1.92 Å. Both Fe(1)-O(5) bond lengths are 1.88 Å. Both Fe(1)-F(1) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(8), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-O(8) bond length is 2.07 Å. All Fe(2)-O(1) bond lengths are 1.85 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O5F octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Both Fe(3)-O(2) bond lengths are 1.88 Å. Both Fe(3)-O(3) bond lengths are 1.85 Å. Both Fe(3)-O(4) bond lengths are 1.88 Å. In the fourth Fe site, Fe(4) is bonded to one O(4), four equivalent O(6), and one F(1) atom to form FeO5F octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-50°. The Fe(4)-O(4) bond length is 1.77 Å. All Fe(4)-O(6) bond lengths are 1.86 Å. The Fe(4)-F(1) bond length is 2.03 Å. In the fifth Fe site, Fe(5) is bonded to one O(5), one O(7), and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Fe(5)-O(5) bond length is 1.87 Å. The Fe(5)-O(7) bond length is 1.86 Å. All Fe(5)-O(2) bond lengths are 1.87 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with four equivalent Fe(4)O5F octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Fe(6)-O(6) bond lengths are 1.90 Å. Both Fe(6)-O(7) bond lengths are 1.86 Å. Both Fe(6)-O(8) bond lengths are 1.85 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(5) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(6) and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(5) and two equivalent Fe(6) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(6) atoms. F(1) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(1) atoms.

[CIF] data_Fe6O11F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.079 _cell_length_b 10.079 _cell_length_c 2.837 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 144.168 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe6O11F _chemical_formula_sum 'Fe6 O11 F1' _cell_volume 168.722 _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 0.008 0.992 0.000 1.0 Fe Fe1 1 0.500 0.500 0.500 1.0 Fe Fe2 1 0.668 0.332 0.000 1.0 Fe Fe3 1 0.825 0.175 0.500 1.0 Fe Fe4 1 0.170 0.830 0.500 1.0 Fe Fe5 1 0.330 0.670 0.000 1.0 O O6 1 0.306 0.309 0.000 1.0 O O7 1 0.367 0.027 0.000 1.0 O O8 1 0.691 0.694 0.000 1.0 O O9 1 0.606 0.394 0.500 1.0 O O10 1 0.732 0.268 0.500 1.0 O O11 1 0.073 0.927 0.500 1.0 O O12 1 0.973 0.633 0.000 1.0 O O13 1 0.024 0.362 0.000 1.0 O O14 1 0.267 0.733 0.500 1.0 O O15 1 0.392 0.608 0.500 1.0 O O16 1 0.638 0.976 0.000 1.0 F F17 1 0.930 0.070 0.500 1.0 [/CIF]

Ta2Tl4S11

P-1

triclinic

Ta2Tl4S11 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one S(10), one S(11), one S(2), one S(6), one S(7), one S(8), and one S(9) atom to form distorted face-sharing TaS7 pentagonal bipyramids. In the second Ta site, Ta(2) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), one S(5), and one S(9) atom to form distorted face-sharing TaS7 pentagonal bipyramids. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one S(11), one S(8), and two equivalent S(7) atoms. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(2), and two equivalent S(1) atoms. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(10) and one S(7) atom. There are eleven inequivalent S sites. In the first S site, S(11) is bonded in a 4-coordinate geometry to one Ta(1), one Tl(2), one Tl(3), and one S(6) atom. In the second S site, S(1) is bonded in a 1-coordinate geometry to one Ta(2), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Ta(1), one Ta(2), one Tl(3), and one S(5) atom. In the fourth S site, S(3) is bonded in a 3-coordinate geometry to one Ta(2), one Tl(1), and one S(4) atom. In the fifth S site, S(4) is bonded in a 2-coordinate geometry to one Ta(2) and one S(3) atom. In the sixth S site, S(5) is bonded in a 2-coordinate geometry to one Ta(2) and one S(2) atom. In the seventh S site, S(6) is bonded in a 2-coordinate geometry to one Ta(1) and one S(11) atom. In the eighth S site, S(7) is bonded in a 4-coordinate geometry to one Ta(1), one Tl(4), and two equivalent Tl(2) atoms. In the ninth S site, S(8) is bonded in a 3-coordinate geometry to one Ta(1), one Tl(2), and one S(9) atom. In the tenth S site, S(9) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one S(8) atom. In the eleventh S site, S(10) is bonded in a distorted see-saw-like geometry to one Ta(1), one Ta(2), one Tl(3), and one Tl(4) atom.

Ta2Tl4S11 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one S(10), one S(11), one S(2), one S(6), one S(7), one S(8), and one S(9) atom to form distorted face-sharing TaS7 pentagonal bipyramids. The Ta(1)-S(10) bond length is 2.48 Å. The Ta(1)-S(11) bond length is 2.47 Å. The Ta(1)-S(2) bond length is 2.78 Å. The Ta(1)-S(6) bond length is 2.44 Å. The Ta(1)-S(7) bond length is 2.29 Å. The Ta(1)-S(8) bond length is 2.44 Å. The Ta(1)-S(9) bond length is 2.50 Å. In the second Ta site, Ta(2) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), one S(5), and one S(9) atom to form distorted face-sharing TaS7 pentagonal bipyramids. The Ta(2)-S(1) bond length is 2.30 Å. The Ta(2)-S(10) bond length is 2.50 Å. The Ta(2)-S(2) bond length is 2.52 Å. The Ta(2)-S(3) bond length is 2.44 Å. The Ta(2)-S(4) bond length is 2.45 Å. The Ta(2)-S(5) bond length is 2.43 Å. The Ta(2)-S(9) bond length is 2.76 Å. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. The Tl(1)-S(3) bond length is 3.16 Å. There is one shorter (2.98 Å) and one longer (3.05 Å) Tl(1)-S(1) bond length. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one S(11), one S(8), and two equivalent S(7) atoms. The Tl(2)-S(11) bond length is 3.09 Å. The Tl(2)-S(8) bond length is 3.25 Å. There is one shorter (3.14 Å) and one longer (3.16 Å) Tl(2)-S(7) bond length. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(2), and two equivalent S(1) atoms. The Tl(3)-S(10) bond length is 3.05 Å. The Tl(3)-S(11) bond length is 3.24 Å. The Tl(3)-S(2) bond length is 3.21 Å. There is one shorter (3.15 Å) and one longer (3.25 Å) Tl(3)-S(1) bond length. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one S(10) and one S(7) atom. The Tl(4)-S(10) bond length is 3.03 Å. The Tl(4)-S(7) bond length is 3.02 Å. There are eleven inequivalent S sites. In the first S site, S(11) is bonded in a 4-coordinate geometry to one Ta(1), one Tl(2), one Tl(3), and one S(6) atom. The S(11)-S(6) bond length is 2.08 Å. In the second S site, S(1) is bonded in a 1-coordinate geometry to one Ta(2), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Ta(1), one Ta(2), one Tl(3), and one S(5) atom. The S(2)-S(5) bond length is 2.07 Å. In the fourth S site, S(3) is bonded in a 3-coordinate geometry to one Ta(2), one Tl(1), and one S(4) atom. The S(3)-S(4) bond length is 2.08 Å. In the fifth S site, S(4) is bonded in a 2-coordinate geometry to one Ta(2) and one S(3) atom. In the sixth S site, S(5) is bonded in a 2-coordinate geometry to one Ta(2) and one S(2) atom. In the seventh S site, S(6) is bonded in a 2-coordinate geometry to one Ta(1) and one S(11) atom. In the eighth S site, S(7) is bonded in a 4-coordinate geometry to one Ta(1), one Tl(4), and two equivalent Tl(2) atoms. In the ninth S site, S(8) is bonded in a 3-coordinate geometry to one Ta(1), one Tl(2), and one S(9) atom. The S(8)-S(9) bond length is 2.07 Å. In the tenth S site, S(9) is bonded in a 3-coordinate geometry to one Ta(1), one Ta(2), and one S(8) atom. In the eleventh S site, S(10) is bonded in a distorted see-saw-like geometry to one Ta(1), one Ta(2), one Tl(3), and one Tl(4) atom.

[CIF] data_Ta2Tl4S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.002 _cell_length_b 9.017 _cell_length_c 13.319 _cell_angle_alpha 107.865 _cell_angle_beta 89.209 _cell_angle_gamma 94.749 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Tl4S11 _chemical_formula_sum 'Ta4 Tl8 S22' _cell_volume 911.430 _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 0.336 0.891 0.191 1.0 Ta Ta1 1 0.664 0.109 0.809 1.0 Ta Ta2 1 0.125 0.637 0.305 1.0 Ta Ta3 1 0.875 0.363 0.695 1.0 Tl Tl4 1 0.242 0.580 0.585 1.0 Tl Tl5 1 0.758 0.420 0.415 1.0 Tl Tl6 1 0.501 0.726 0.886 1.0 Tl Tl7 1 0.499 0.274 0.114 1.0 Tl Tl8 1 0.216 0.036 0.573 1.0 Tl Tl9 1 0.784 0.964 0.427 1.0 Tl Tl10 1 0.058 0.238 0.976 1.0 Tl Tl11 1 0.942 0.762 0.024 1.0 S S12 1 0.005 0.293 0.534 1.0 S S13 1 0.995 0.707 0.466 1.0 S S14 1 0.389 0.808 0.372 1.0 S S15 1 0.611 0.192 0.628 1.0 S S16 1 0.045 0.356 0.246 1.0 S S17 1 0.955 0.644 0.754 1.0 S S18 1 0.105 0.511 0.813 1.0 S S19 1 0.895 0.489 0.187 1.0 S S20 1 0.395 0.572 0.352 1.0 S S21 1 0.605 0.428 0.648 1.0 S S22 1 0.367 0.139 0.332 1.0 S S23 1 0.633 0.861 0.668 1.0 S S24 1 0.728 0.043 0.956 1.0 S S25 1 0.272 0.957 0.044 1.0 S S26 1 0.522 0.684 0.119 1.0 S S27 1 0.478 0.316 0.881 1.0 S S28 1 0.727 0.398 0.888 1.0 S S29 1 0.273 0.602 0.112 1.0 S S30 1 0.956 0.133 0.745 1.0 S S31 1 0.044 0.867 0.255 1.0 S S32 1 0.587 0.072 0.253 1.0 S S33 1 0.413 0.928 0.747 1.0 [/CIF]

Mg6YO8C

P4/mmm

tetragonal

Mg6YO8C crystallizes in the tetragonal P4/mmm space group. The structure consists of one 02329_fluka atom inside a Mg6YO8 framework. In the Mg6YO8 framework, there are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Y(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Y(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Y(1) atom to form OYMg5 octahedra that share corners with six equivalent O(1)YMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with five equivalent O(2)Mg5 square pyramids, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)YMg5 octahedra. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Mg(3) and two equivalent Y(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)YMg5 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted.

Mg6YO8C crystallizes in the tetragonal P4/mmm space group. The structure consists of one 02329_fluka atom inside a Mg6YO8 framework. In the Mg6YO8 framework, there are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.14 Å. All Mg(1)-O(4) bond lengths are 2.18 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.03 Å. All Mg(2)-O(4) bond lengths are 2.18 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mg(3)-O(3) bond length is 2.33 Å. The Mg(3)-O(4) bond length is 2.12 Å. Both Mg(3)-O(1) bond lengths are 2.18 Å. Both Mg(3)-O(2) bond lengths are 2.18 Å. Y(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Y(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Y(1)-O(1) bond lengths are 2.31 Å. All Y(1)-O(3) bond lengths are 2.18 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Y(1) atom to form OYMg5 octahedra that share corners with six equivalent O(1)YMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with five equivalent O(2)Mg5 square pyramids, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(1)YMg5 octahedra. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Mg(3) and two equivalent Y(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)YMg5 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted.

[CIF] data_YMg6CO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.904 _cell_length_b 4.366 _cell_length_c 4.366 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg6CO8 _chemical_formula_sum 'Y1 Mg6 C1 O8' _cell_volume 169.696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.500 0.000 0.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.262 0.000 0.500 1.0 Mg Mg4 1 0.738 0.000 0.500 1.0 Mg Mg5 1 0.262 0.500 0.000 1.0 Mg Mg6 1 0.738 0.500 0.000 1.0 C C7 1 0.000 0.500 0.500 1.0 O O8 1 0.260 0.000 0.000 1.0 O O9 1 0.740 0.000 0.000 1.0 O O10 1 0.272 0.500 0.500 1.0 O O11 1 0.728 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

(CeP(O2F)2)2N2

P2_1/m

monoclinic

(CeP(O2F)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure consists of two ammonia atoms inside a CeP(O2F)2 framework. In the CeP(O2F)2 framework, Ce(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent F(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ce(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ce(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ce(1) and one P(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms.

(CeP(O2F)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure consists of two ammonia atoms inside a CeP(O2F)2 framework. In the CeP(O2F)2 framework, Ce(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent F(1) atoms. The Ce(1)-O(1) bond length is 2.39 Å. The Ce(1)-O(3) bond length is 2.37 Å. Both Ce(1)-O(2) bond lengths are 2.28 Å. There are two shorter (2.29 Å) and two longer (2.33 Å) Ce(1)-F(1) bond lengths. P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(2) bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ce(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ce(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ce(1) and one P(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms.

[CIF] data_CePN(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.893 _cell_length_b 6.745 _cell_length_c 7.385 _cell_angle_alpha 113.193 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CePN(O2F)2 _chemical_formula_sum 'Ce2 P2 N2 O8 F4' _cell_volume 269.791 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.750 0.882 0.316 1.0 Ce Ce1 1 0.250 0.118 0.684 1.0 P P2 1 0.750 0.270 0.040 1.0 P P3 1 0.250 0.730 0.960 1.0 N N4 1 0.750 0.562 0.680 1.0 N N5 1 0.250 0.438 0.320 1.0 O O6 1 0.750 0.498 0.205 1.0 O O7 1 0.250 0.502 0.795 1.0 O O8 1 0.464 0.761 0.090 1.0 O O9 1 0.964 0.239 0.910 1.0 O O10 1 0.536 0.239 0.910 1.0 O O11 1 0.036 0.761 0.090 1.0 O O12 1 0.750 0.101 0.131 1.0 O O13 1 0.250 0.899 0.869 1.0 F F14 1 0.501 0.834 0.534 1.0 F F15 1 0.001 0.166 0.466 1.0 F F16 1 0.499 0.166 0.466 1.0 F F17 1 0.999 0.834 0.534 1.0 [/CIF]

CaAl2Si(HO2)4

I4_1/a

tetragonal

CaAl2Si(HO2)4 crystallizes in the tetragonal I4_1/a space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and edges with two equivalent Al(1)O6 octahedra. Si(1) is bonded to four equivalent O(1) atoms to form SiO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Al(1), and one H(1) atom.

CaAl2Si(HO2)4 crystallizes in the tetragonal I4_1/a space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ca(1)-O(1) bond lengths are 2.42 Å. All Ca(1)-O(2) bond lengths are 2.56 Å. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and edges with two equivalent Al(1)O6 octahedra. Both Al(1)-O(1) bond lengths are 1.89 Å. There are two shorter (1.89 Å) and two longer (1.98 Å) Al(1)-O(2) bond lengths. Si(1) is bonded to four equivalent O(1) atoms to form SiO4 tetrahedra that share corners with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Si(1)-O(1) bond lengths are 1.66 Å. H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Al(1), and one H(1) atom.

[CIF] data_CaAl2Si(HO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.241 _cell_length_b 12.241 _cell_length_c 12.241 _cell_angle_alpha 156.391 _cell_angle_beta 156.391 _cell_angle_gamma 33.633 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2Si(HO2)4 _chemical_formula_sum 'Ca2 Al4 Si2 H8 O16' _cell_volume 293.942 _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 0.250 0.750 0.500 1.0 Ca Ca1 1 0.500 0.500 0.000 1.0 Al Al2 1 0.410 0.910 0.500 1.0 Al Al3 1 0.660 0.660 0.000 1.0 Al Al4 1 0.340 0.340 0.000 1.0 Al Al5 1 0.090 0.590 0.500 1.0 Si Si6 1 0.750 0.250 0.500 1.0 Si Si7 1 0.000 0.000 0.000 1.0 H H8 1 0.789 0.219 0.190 1.0 H H9 1 0.029 0.600 0.810 1.0 H H10 1 0.350 0.039 0.070 1.0 H H11 1 0.969 0.279 0.930 1.0 H H12 1 0.961 0.031 0.310 1.0 H H13 1 0.721 0.650 0.690 1.0 H H14 1 0.400 0.211 0.430 1.0 H H15 1 0.781 0.971 0.570 1.0 O O16 1 0.844 0.967 0.388 1.0 O O17 1 0.580 0.456 0.612 1.0 O O18 1 0.206 0.094 0.376 1.0 O O19 1 0.717 0.830 0.624 1.0 O O20 1 0.906 0.283 0.112 1.0 O O21 1 0.170 0.794 0.888 1.0 O O22 1 0.544 0.156 0.124 1.0 O O23 1 0.033 0.420 0.876 1.0 O O24 1 0.592 0.233 0.015 1.0 O O25 1 0.218 0.578 0.985 1.0 O O26 1 0.328 0.842 0.859 1.0 O O27 1 0.983 0.468 0.141 1.0 O O28 1 0.158 0.017 0.485 1.0 O O29 1 0.532 0.672 0.515 1.0 O O30 1 0.422 0.408 0.641 1.0 O O31 1 0.767 0.782 0.359 1.0 [/CIF]

Sr6Fe5Ag3(Se2O5)2

C222

orthorhombic

Sr6Fe5Ag3(Se2O5)2 crystallizes in the orthorhombic C222 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent Se(1), one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Ag(2), two equivalent Ag(3), and four equivalent Se(1) atoms. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted tetrahedral geometry to four equivalent Se(1) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to two equivalent Fe(2) and four equivalent Se(1) atoms. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to two equivalent Fe(2) and four equivalent Se(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2), one Fe(2), one Ag(1), one Ag(2), and one Ag(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms.

Sr6Fe5Ag3(Se2O5)2 crystallizes in the orthorhombic C222 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and four equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. Both Sr(1)-O(2) bond lengths are 3.03 Å. Both Sr(1)-O(3) bond lengths are 3.01 Å. Both Sr(1)-O(4) bond lengths are 3.03 Å. Both Sr(1)-O(5) bond lengths are 3.01 Å. There are a spread of Sr(1)-O(1) bond distances ranging from 2.84-2.89 Å. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent Se(1), one O(2), one O(3), one O(4), and one O(5) atom. There are a spread of Sr(2)-Se(1) bond distances ranging from 3.28-3.40 Å. The Sr(2)-O(2) bond length is 2.48 Å. The Sr(2)-O(3) bond length is 2.51 Å. The Sr(2)-O(4) bond length is 2.49 Å. The Sr(2)-O(5) bond length is 2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(4) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.05 Å. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Ag(2), two equivalent Ag(3), and four equivalent Se(1) atoms. Both Fe(2)-Ag(2) bond lengths are 2.86 Å. Both Fe(2)-Ag(3) bond lengths are 2.87 Å. All Fe(2)-Se(1) bond lengths are 2.63 Å. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted tetrahedral geometry to four equivalent Se(1) atoms. All Ag(1)-Se(1) bond lengths are 2.79 Å. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to two equivalent Fe(2) and four equivalent Se(1) atoms. All Ag(2)-Se(1) bond lengths are 2.72 Å. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to two equivalent Fe(2) and four equivalent Se(1) atoms. All Ag(3)-Se(1) bond lengths are 2.71 Å. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2), one Fe(2), one Ag(1), one Ag(2), and one Ag(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms.

[CIF] data_Sr6Fe5Ag3(Se2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.693 _cell_length_b 14.693 _cell_length_c 5.730 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 157.518 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6Fe5Ag3(Se2O5)2 _chemical_formula_sum 'Sr6 Fe5 Ag3 Se4 O10' _cell_volume 473.053 _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 Sr Sr0 1 0.500 0.000 0.752 1.0 Sr Sr1 1 0.000 0.500 0.248 1.0 Sr Sr2 1 0.130 0.374 0.251 1.0 Sr Sr3 1 0.626 0.870 0.749 1.0 Sr Sr4 1 0.374 0.130 0.749 1.0 Sr Sr5 1 0.870 0.626 0.251 1.0 Fe Fe6 1 0.066 0.432 0.750 1.0 Fe Fe7 1 0.568 0.934 0.250 1.0 Fe Fe8 1 0.432 0.066 0.250 1.0 Fe Fe9 1 0.934 0.568 0.750 1.0 Fe Fe10 1 0.000 0.000 0.000 1.0 Ag Ag11 1 0.500 0.500 0.500 1.0 Ag Ag12 1 0.500 0.500 0.000 1.0 Ag Ag13 1 0.000 0.000 0.500 1.0 Se Se14 1 0.174 0.299 0.763 1.0 Se Se15 1 0.701 0.826 0.237 1.0 Se Se16 1 0.299 0.174 0.237 1.0 Se Se17 1 0.826 0.701 0.763 1.0 O O18 1 0.500 0.000 0.247 1.0 O O19 1 0.000 0.500 0.753 1.0 O O20 1 0.328 0.672 0.500 1.0 O O21 1 0.828 0.172 0.000 1.0 O O22 1 0.828 0.172 0.500 1.0 O O23 1 0.328 0.672 0.000 1.0 O O24 1 0.172 0.828 0.500 1.0 O O25 1 0.672 0.328 0.000 1.0 O O26 1 0.672 0.328 0.500 1.0 O O27 1 0.172 0.828 0.000 1.0 [/CIF]

IrNi4N4

P-1

triclinic

IrNi4N4 crystallizes in the triclinic P-1 space group. Ir(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted IrN4 tetrahedra that share a cornercorner with one N(3)Ni2IrN tetrahedra and corners with four equivalent Ni(1)N4 tetrahedra. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted NiN4 tetrahedra that share a cornercorner with one N(3)Ni2IrN tetrahedra and corners with four equivalent Ir(1)N4 tetrahedra. In the second Ni site, Ni(2) is bonded in a T-shaped geometry to one N(3) and two equivalent N(2) atoms. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted T-shaped geometry to one N(4) and two equivalent N(1) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ir(1), one Ni(1), one Ni(3), and two equivalent Ni(4) atoms to form distorted NNi4Ir trigonal bipyramids that share corners with two equivalent N(3)Ni2IrN tetrahedra, corners with four equivalent N(4)Ni4Ir trigonal bipyramids, corners with two equivalent N(2)Ni3Ir trigonal pyramids, an edgeedge with one N(1)Ni4Ir trigonal bipyramid, and an edgeedge with one N(4)Ni4Ir trigonal bipyramid. In the second N site, N(2) is bonded to one Ir(1), one Ni(1), and two equivalent Ni(2) atoms to form NNi3Ir trigonal pyramids that share corners with four equivalent N(3)Ni2IrN tetrahedra, corners with two equivalent N(1)Ni4Ir trigonal bipyramids, corners with two equivalent N(4)Ni4Ir trigonal bipyramids, and an edgeedge with one N(2)Ni3Ir trigonal pyramid. In the third N site, N(3) is bonded to one Ir(1), one Ni(1), one Ni(2), and one N(3) atom to form distorted NNi2IrN tetrahedra that share a cornercorner with one Ir(1)N4 tetrahedra, a cornercorner with one Ni(1)N4 tetrahedra, corners with two equivalent N(1)Ni4Ir trigonal bipyramids, corners with two equivalent N(4)Ni4Ir trigonal bipyramids, and corners with four equivalent N(2)Ni3Ir trigonal pyramids. In the fourth N site, N(4) is bonded to one Ir(1), one Ni(1), one Ni(4), and two equivalent Ni(3) atoms to form distorted NNi4Ir trigonal bipyramids that share corners with two equivalent N(3)Ni2IrN tetrahedra, corners with four equivalent N(1)Ni4Ir trigonal bipyramids, corners with two equivalent N(2)Ni3Ir trigonal pyramids, an edgeedge with one N(1)Ni4Ir trigonal bipyramid, and an edgeedge with one N(4)Ni4Ir trigonal bipyramid.

IrNi4N4 crystallizes in the triclinic P-1 space group. Ir(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted IrN4 tetrahedra that share a cornercorner with one N(3)Ni2IrN tetrahedra and corners with four equivalent Ni(1)N4 tetrahedra. The Ir(1)-N(1) bond length is 2.01 Å. The Ir(1)-N(2) bond length is 1.95 Å. The Ir(1)-N(3) bond length is 2.10 Å. The Ir(1)-N(4) bond length is 2.00 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted NiN4 tetrahedra that share a cornercorner with one N(3)Ni2IrN tetrahedra and corners with four equivalent Ir(1)N4 tetrahedra. The Ni(1)-N(1) bond length is 1.92 Å. The Ni(1)-N(2) bond length is 1.90 Å. The Ni(1)-N(3) bond length is 2.01 Å. The Ni(1)-N(4) bond length is 1.94 Å. In the second Ni site, Ni(2) is bonded in a T-shaped geometry to one N(3) and two equivalent N(2) atoms. The Ni(2)-N(3) bond length is 1.87 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Ni(2)-N(2) bond length. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. The Ni(3)-N(1) bond length is 1.88 Å. There is one shorter (1.90 Å) and one longer (2.02 Å) Ni(3)-N(4) bond length. In the fourth Ni site, Ni(4) is bonded in a distorted T-shaped geometry to one N(4) and two equivalent N(1) atoms. The Ni(4)-N(4) bond length is 1.87 Å. There is one shorter (1.87 Å) and one longer (1.93 Å) Ni(4)-N(1) bond length. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ir(1), one Ni(1), one Ni(3), and two equivalent Ni(4) atoms to form distorted NNi4Ir trigonal bipyramids that share corners with two equivalent N(3)Ni2IrN tetrahedra, corners with four equivalent N(4)Ni4Ir trigonal bipyramids, corners with two equivalent N(2)Ni3Ir trigonal pyramids, an edgeedge with one N(1)Ni4Ir trigonal bipyramid, and an edgeedge with one N(4)Ni4Ir trigonal bipyramid. In the second N site, N(2) is bonded to one Ir(1), one Ni(1), and two equivalent Ni(2) atoms to form NNi3Ir trigonal pyramids that share corners with four equivalent N(3)Ni2IrN tetrahedra, corners with two equivalent N(1)Ni4Ir trigonal bipyramids, corners with two equivalent N(4)Ni4Ir trigonal bipyramids, and an edgeedge with one N(2)Ni3Ir trigonal pyramid. In the third N site, N(3) is bonded to one Ir(1), one Ni(1), one Ni(2), and one N(3) atom to form distorted NNi2IrN tetrahedra that share a cornercorner with one Ir(1)N4 tetrahedra, a cornercorner with one Ni(1)N4 tetrahedra, corners with two equivalent N(1)Ni4Ir trigonal bipyramids, corners with two equivalent N(4)Ni4Ir trigonal bipyramids, and corners with four equivalent N(2)Ni3Ir trigonal pyramids. The N(3)-N(3) bond length is 1.31 Å. In the fourth N site, N(4) is bonded to one Ir(1), one Ni(1), one Ni(4), and two equivalent Ni(3) atoms to form distorted NNi4Ir trigonal bipyramids that share corners with two equivalent N(3)Ni2IrN tetrahedra, corners with four equivalent N(1)Ni4Ir trigonal bipyramids, corners with two equivalent N(2)Ni3Ir trigonal pyramids, an edgeedge with one N(1)Ni4Ir trigonal bipyramid, and an edgeedge with one N(4)Ni4Ir trigonal bipyramid.

[CIF] data_Ni4IrN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.061 _cell_length_b 4.805 _cell_length_c 8.727 _cell_angle_alpha 66.654 _cell_angle_beta 99.098 _cell_angle_gamma 84.931 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni4IrN4 _chemical_formula_sum 'Ni8 Ir2 N8' _cell_volume 189.722 _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 Ni Ni0 1 0.781 0.566 0.215 1.0 Ni Ni1 1 0.219 0.434 0.785 1.0 Ni Ni2 1 0.875 0.289 0.956 1.0 Ni Ni3 1 0.125 0.711 0.044 1.0 Ni Ni4 1 0.692 0.513 0.599 1.0 Ni Ni5 1 0.308 0.487 0.401 1.0 Ni Ni6 1 0.134 0.079 0.600 1.0 Ni Ni7 1 0.866 0.921 0.400 1.0 Ir Ir8 1 0.694 0.887 0.784 1.0 Ir Ir9 1 0.306 0.113 0.216 1.0 N N10 1 0.926 0.764 0.646 1.0 N N11 1 0.074 0.236 0.354 1.0 N N12 1 0.775 0.907 0.006 1.0 N N13 1 0.225 0.093 0.994 1.0 N N14 1 0.533 0.502 0.930 1.0 N N15 1 0.467 0.498 0.070 1.0 N N16 1 0.583 0.732 0.342 1.0 N N17 1 0.417 0.268 0.658 1.0 [/CIF]

MgSi2

P-3m1

trigonal

MgSi2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent Si(1) atoms to form MgSi6 octahedra that share corners with six equivalent Si(1)Mg3Si3 octahedra, edges with six equivalent Mg(1)Si6 octahedra, and edges with six equivalent Si(1)Mg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. Si(1) is bonded to three equivalent Mg(1) and three equivalent Si(1) atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent Mg(1)Si6 octahedra, corners with three equivalent Si(1)Mg3Si3 octahedra, edges with three equivalent Mg(1)Si6 octahedra, and edges with nine equivalent Si(1)Mg3Si3 octahedra. The corner-sharing octahedral tilt angles range from 0-17°.

MgSi2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent Si(1) atoms to form MgSi6 octahedra that share corners with six equivalent Si(1)Mg3Si3 octahedra, edges with six equivalent Mg(1)Si6 octahedra, and edges with six equivalent Si(1)Mg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Mg(1)-Si(1) bond lengths are 2.88 Å. Si(1) is bonded to three equivalent Mg(1) and three equivalent Si(1) atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent Mg(1)Si6 octahedra, corners with three equivalent Si(1)Mg3Si3 octahedra, edges with three equivalent Mg(1)Si6 octahedra, and edges with nine equivalent Si(1)Mg3Si3 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. All Si(1)-Si(1) bond lengths are 2.37 Å.

[CIF] data_MgSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.716 _cell_length_b 3.716 _cell_length_c 4.844 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi2 _chemical_formula_sum 'Mg1 Si2' _cell_volume 57.934 _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 Si Si1 1 0.667 0.333 0.604 1.0 Si Si2 1 0.333 0.667 0.396 1.0 [/CIF]

Li2CuSb(PO4)2

P2_1/m

monoclinic

Li2CuSb(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Sb(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-72°. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms. Sb(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted SbO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-72°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Sb(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(1), one Sb(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Cu(1), and one P(2) atom to form distorted corner-sharing OLi2CuP trigonal pyramids.

Li2CuSb(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Sb(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-72°. Both Li(1)-O(1) bond lengths are 2.16 Å. Both Li(1)-O(2) bond lengths are 2.28 Å. Both Li(1)-O(3) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. Both Li(2)-O(4) bond lengths are 2.32 Å. Both Li(2)-O(5) bond lengths are 2.22 Å. Both Li(2)-O(6) bond lengths are 2.15 Å. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms. The Cu(1)-O(2) bond length is 2.50 Å. The Cu(1)-O(6) bond length is 2.10 Å. Both Cu(1)-O(3) bond lengths are 2.55 Å. Both Cu(1)-O(4) bond lengths are 2.29 Å. Sb(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted SbO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-72°. The Sb(1)-O(1) bond length is 2.16 Å. The Sb(1)-O(5) bond length is 2.58 Å. Both Sb(1)-O(3) bond lengths are 2.32 Å. Both Sb(1)-O(4) bond lengths are 2.27 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Sb(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. The P(1)-O(1) bond length is 1.62 Å. The P(1)-O(2) bond length is 1.53 Å. Both P(1)-O(3) bond lengths are 1.56 Å. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.55 Å. Both P(2)-O(4) bond lengths are 1.60 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Sb(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(1), one Sb(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Sb(1), and one P(2) atom. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Cu(1), and one P(2) atom to form distorted corner-sharing OLi2CuP trigonal pyramids.

[CIF] data_Li2CuSb(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.557 _cell_length_b 4.799 _cell_length_c 10.663 _cell_angle_alpha 87.107 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuSb(PO4)2 _chemical_formula_sum 'Li4 Cu2 Sb2 P4 O16' _cell_volume 335.105 _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 0.000 1.0 Li Li2 1 0.000 0.500 0.500 1.0 Li Li3 1 0.500 0.500 0.500 1.0 Cu Cu4 1 0.250 0.967 0.709 1.0 Cu Cu5 1 0.750 0.033 0.291 1.0 Sb Sb6 1 0.750 0.476 0.786 1.0 Sb Sb7 1 0.250 0.524 0.214 1.0 P P8 1 0.250 0.409 0.916 1.0 P P9 1 0.750 0.911 0.586 1.0 P P10 1 0.250 0.089 0.414 1.0 P P11 1 0.750 0.591 0.084 1.0 O O12 1 0.750 0.741 0.945 1.0 O O13 1 0.250 0.727 0.922 1.0 O O14 1 0.059 0.286 0.853 1.0 O O15 1 0.441 0.286 0.853 1.0 O O16 1 0.562 0.782 0.666 1.0 O O17 1 0.938 0.782 0.666 1.0 O O18 1 0.750 0.231 0.576 1.0 O O19 1 0.250 0.222 0.543 1.0 O O20 1 0.750 0.778 0.457 1.0 O O21 1 0.250 0.769 0.424 1.0 O O22 1 0.062 0.218 0.334 1.0 O O23 1 0.438 0.218 0.334 1.0 O O24 1 0.559 0.714 0.147 1.0 O O25 1 0.941 0.714 0.147 1.0 O O26 1 0.750 0.273 0.078 1.0 O O27 1 0.250 0.259 0.055 1.0 [/CIF]

NdFeGe2

Cmcm

orthorhombic

NdFeGe2 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 15-coordinate geometry to five equivalent Fe(1), four equivalent Ge(2), and six equivalent Ge(1) atoms. Fe(1) is bonded in a 5-coordinate geometry to five equivalent Nd(1), one Ge(1), and four equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1), one Fe(1), and two equivalent Ge(1) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Fe(1) atoms.

NdFeGe2 crystallizes in the orthorhombic Cmcm space group. Nd(1) is bonded in a 15-coordinate geometry to five equivalent Fe(1), four equivalent Ge(2), and six equivalent Ge(1) atoms. There is one shorter (3.36 Å) and four longer (3.37 Å) Nd(1)-Fe(1) bond lengths. There are two shorter (3.20 Å) and two longer (3.22 Å) Nd(1)-Ge(2) bond lengths. There are four shorter (3.22 Å) and two longer (3.30 Å) Nd(1)-Ge(1) bond lengths. Fe(1) is bonded in a 5-coordinate geometry to five equivalent Nd(1), one Ge(1), and four equivalent Ge(2) atoms. The Fe(1)-Ge(1) bond length is 2.33 Å. All Fe(1)-Ge(2) bond lengths are 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1), one Fe(1), and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 2.66 Å. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Fe(1) atoms.

[CIF] data_NdFeGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.444 _cell_length_b 8.444 _cell_length_c 4.357 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 150.193 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdFeGe2 _chemical_formula_sum 'Nd2 Fe2 Ge4' _cell_volume 154.420 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.895 0.105 0.250 1.0 Nd Nd1 1 0.105 0.895 0.750 1.0 Fe Fe2 1 0.689 0.311 0.250 1.0 Fe Fe3 1 0.311 0.689 0.750 1.0 Ge Ge4 1 0.547 0.453 0.250 1.0 Ge Ge5 1 0.453 0.547 0.750 1.0 Ge Ge6 1 0.251 0.749 0.250 1.0 Ge Ge7 1 0.749 0.251 0.750 1.0 [/CIF]

RuAl

Pm-3m

cubic

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

RuAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Ru(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. All Ru(1)-Al(1) bond lengths are 2.58 Å. Al(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms.

[CIF] data_AlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.982 _cell_length_b 2.982 _cell_length_c 2.982 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRu _chemical_formula_sum 'Al1 Ru1' _cell_volume 26.530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.000 0.000 0.000 1.0 Ru Ru1 1 0.500 0.500 0.500 1.0 [/CIF]

CaFeO2

P-1

triclinic

CaFeO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(4) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ca site, Ca(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Fe(1), and three equivalent Fe(2) atoms to form OCaFe5 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, edges with two equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(1)CaFe5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to three equivalent Ca(2), one Fe(1), and two equivalent Fe(2) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(3)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(2)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and three equivalent Fe(1) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(3)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Fe(2) atom to form OCa5Fe octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(1)CaFe5 octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(4)Ca5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-14°.

CaFeO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(4) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. The Ca(1)-O(1) bond length is 2.29 Å. There is one shorter (2.35 Å) and one longer (2.37 Å) Ca(1)-O(3) bond length. There are a spread of Ca(1)-O(4) bond distances ranging from 2.29-2.44 Å. In the second Ca site, Ca(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. The Ca(2)-O(3) bond length is 2.35 Å. There is one shorter (2.29 Å) and one longer (2.31 Å) Ca(2)-O(4) bond length. There are a spread of Ca(2)-O(2) bond distances ranging from 2.34-2.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Fe(1)-O(2) bond length is 2.19 Å. There is one shorter (2.10 Å) and one longer (2.36 Å) Fe(1)-O(1) bond length. There are a spread of Fe(1)-O(3) bond distances ranging from 2.07-2.30 Å. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. The Fe(2)-O(4) bond length is 2.41 Å. There is one shorter (2.07 Å) and one longer (2.36 Å) Fe(2)-O(2) bond length. There are a spread of Fe(2)-O(1) bond distances ranging from 2.07-2.25 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Fe(1), and three equivalent Fe(2) atoms to form OCaFe5 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, edges with two equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(1)CaFe5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to three equivalent Ca(2), one Fe(1), and two equivalent Fe(2) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(3)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(2)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and three equivalent Fe(1) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(3)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Fe(2) atom to form OCa5Fe octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(1)CaFe5 octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(4)Ca5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-14°.

[CIF] data_CaFeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.236 _cell_length_b 7.710 _cell_length_c 7.900 _cell_angle_alpha 108.223 _cell_angle_beta 90.310 _cell_angle_gamma 89.629 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeO2 _chemical_formula_sum 'Ca4 Fe4 O8' _cell_volume 187.211 _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 0.739 0.204 0.568 1.0 Ca Ca1 1 0.261 0.796 0.432 1.0 Ca Ca2 1 0.265 0.066 0.185 1.0 Ca Ca3 1 0.735 0.934 0.815 1.0 Fe Fe4 1 0.232 0.564 0.697 1.0 Fe Fe5 1 0.201 0.338 0.949 1.0 Fe Fe6 1 0.799 0.662 0.051 1.0 Fe Fe7 1 0.768 0.436 0.303 1.0 O O8 1 0.320 0.552 0.178 1.0 O O9 1 0.234 0.793 0.945 1.0 O O10 1 0.766 0.207 0.055 1.0 O O11 1 0.680 0.448 0.822 1.0 O O12 1 0.768 0.665 0.572 1.0 O O13 1 0.235 0.068 0.692 1.0 O O14 1 0.232 0.335 0.428 1.0 O O15 1 0.765 0.932 0.308 1.0 [/CIF]

(Rb)2RbCeCl6

Fm-3m

cubic

(Rb)2RbCeCl6 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 RbCeCl6 framework. In the RbCeCl6 framework, Rb(2) is bonded to six equivalent Cl(1) atoms to form RbCl6 octahedra that share corners with six equivalent Ce(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to six equivalent Cl(1) atoms to form CeCl6 octahedra that share corners with six equivalent Rb(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to one Rb(2) and one Ce(1) atom.

(Rb)2RbCeCl6 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 RbCeCl6 framework. In the RbCeCl6 framework, Rb(2) is bonded to six equivalent Cl(1) atoms to form RbCl6 octahedra that share corners with six equivalent Ce(1)Cl6 octahedra. The corner-sharing octahedra are not tilted. All Rb(2)-Cl(1) bond lengths are 3.12 Å. Ce(1) is bonded to six equivalent Cl(1) atoms to form CeCl6 octahedra that share corners with six equivalent Rb(2)Cl6 octahedra. The corner-sharing octahedra are not tilted. All Ce(1)-Cl(1) bond lengths are 2.75 Å. Cl(1) is bonded in a linear geometry to one Rb(2) and one Ce(1) atom.

[CIF] data_Rb3CeCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.297 _cell_length_b 8.297 _cell_length_c 8.297 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3CeCl6 _chemical_formula_sum 'Rb3 Ce1 Cl6' _cell_volume 403.919 _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 Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Rb Rb2 1 0.500 0.500 0.500 1.0 Ce Ce3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.766 0.234 0.234 1.0 Cl Cl5 1 0.234 0.234 0.766 1.0 Cl Cl6 1 0.234 0.766 0.766 1.0 Cl Cl7 1 0.234 0.766 0.234 1.0 Cl Cl8 1 0.766 0.234 0.766 1.0 Cl Cl9 1 0.766 0.766 0.234 1.0 [/CIF]

Pr2CuIn3

P3m1

trigonal

Pr2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. In the second Pr site, Pr(2) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), one In(3), and three equivalent In(1) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 9-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), three equivalent Cu(1), and one In(2) atom. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), one In(1), and three equivalent In(3) atoms. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), one Cu(1), and three equivalent In(2) atoms.

Pr2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. All Pr(1)-Cu(1) bond lengths are 3.15 Å. All Pr(1)-In(1) bond lengths are 3.37 Å. All Pr(1)-In(2) bond lengths are 3.77 Å. All Pr(1)-In(3) bond lengths are 3.26 Å. In the second Pr site, Pr(2) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. All Pr(2)-Cu(1) bond lengths are 3.52 Å. All Pr(2)-In(1) bond lengths are 3.28 Å. All Pr(2)-In(2) bond lengths are 3.25 Å. All Pr(2)-In(3) bond lengths are 3.77 Å. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), one In(3), and three equivalent In(1) atoms. The Cu(1)-In(3) bond length is 3.16 Å. All Cu(1)-In(1) bond lengths are 2.82 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 9-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), three equivalent Cu(1), and one In(2) atom. The In(1)-In(2) bond length is 3.40 Å. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), one In(1), and three equivalent In(3) atoms. All In(2)-In(3) bond lengths are 2.92 Å. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Pr(1), three equivalent Pr(2), one Cu(1), and three equivalent In(2) atoms.

[CIF] data_Pr2In3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.831 _cell_length_b 4.831 _cell_length_c 7.835 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2In3Cu _chemical_formula_sum 'Pr2 In3 Cu1' _cell_volume 158.394 _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 0.667 0.333 0.726 1.0 Pr Pr1 1 0.667 0.333 0.263 1.0 In In2 1 0.000 0.000 0.483 1.0 In In3 1 0.000 0.000 0.049 1.0 In In4 1 0.333 0.667 0.940 1.0 Cu Cu5 1 0.333 0.667 0.538 1.0 [/CIF]

CsNaS

P4/nmm

tetragonal

CsNaS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Cs(1) is bonded in a 5-coordinate geometry to five equivalent S(1) atoms. Na(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. S(1) is bonded in a 9-coordinate geometry to five equivalent Cs(1) and four equivalent Na(1) atoms.

CsNaS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Cs(1) is bonded in a 5-coordinate geometry to five equivalent S(1) atoms. All Cs(1)-S(1) bond lengths are 3.62 Å. Na(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na(1)-S(1) bond lengths are 2.83 Å. S(1) is bonded in a 9-coordinate geometry to five equivalent Cs(1) and four equivalent Na(1) atoms.

[CIF] data_CsNaS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.799 _cell_length_b 4.799 _cell_length_c 7.877 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNaS _chemical_formula_sum 'Cs2 Na2 S2' _cell_volume 181.440 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.649 1.0 Cs Cs1 1 0.750 0.750 0.351 1.0 Na Na2 1 0.250 0.750 0.000 1.0 Na Na3 1 0.750 0.250 0.000 1.0 S S4 1 0.750 0.750 0.810 1.0 S S5 1 0.250 0.250 0.190 1.0 [/CIF]

Cr2Fe3Cu(PO4)6

R3

trigonal

Cr2Fe3Cu(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Cu(1)O6 octahedra. In the second Cr site, Cr(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(2)O6 octahedra. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(2), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom.

Cr2Fe3Cu(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(1)O6 octahedra, and a faceface with one Cu(1)O6 octahedra. All Cr(1)-O(2) bond lengths are 2.09 Å. All Cr(1)-O(6) bond lengths are 2.06 Å. In the second Cr site, Cr(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, a faceface with one Fe(2)O6 octahedra, and a faceface with one Fe(3)O6 octahedra. All Cr(2)-O(4) bond lengths are 2.08 Å. All Cr(2)-O(7) bond lengths are 2.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(1)O6 octahedra. All Fe(1)-O(2) bond lengths are 2.11 Å. All Fe(1)-O(5) bond lengths are 1.93 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(2)O6 octahedra. All Fe(2)-O(1) bond lengths are 1.92 Å. All Fe(2)-O(4) bond lengths are 2.10 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(2)O6 octahedra. All Fe(3)-O(7) bond lengths are 2.11 Å. All Fe(3)-O(8) bond lengths are 1.92 Å. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and a faceface with one Cr(1)O6 octahedra. All Cu(1)-O(3) bond lengths are 1.94 Å. All Cu(1)-O(6) bond lengths are 2.12 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.58 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, and a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(2), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom.

[CIF] data_Cr2Fe3Cu(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.389 _cell_length_b 8.389 _cell_length_c 8.389 _cell_angle_alpha 61.843 _cell_angle_beta 61.843 _cell_angle_gamma 61.843 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Fe3Cu(PO4)6 _chemical_formula_sum 'Cr2 Fe3 Cu1 P6 O24' _cell_volume 434.613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.001 0.001 0.001 1.0 Cr Cr1 1 0.501 0.501 0.501 1.0 Fe Fe2 1 0.855 0.855 0.855 1.0 Fe Fe3 1 0.647 0.647 0.647 1.0 Fe Fe4 1 0.354 0.354 0.354 1.0 Cu Cu5 1 0.146 0.146 0.146 1.0 P P6 1 0.547 0.952 0.250 1.0 P P7 1 0.250 0.547 0.952 1.0 P P8 1 0.952 0.250 0.547 1.0 P P9 1 0.049 0.751 0.452 1.0 P P10 1 0.751 0.452 0.049 1.0 P P11 1 0.452 0.049 0.751 1.0 O O12 1 0.495 0.895 0.676 1.0 O O13 1 0.895 0.676 0.495 1.0 O O14 1 0.751 0.940 0.095 1.0 O O15 1 0.676 0.495 0.895 1.0 O O16 1 0.393 0.983 0.181 1.0 O O17 1 0.567 0.747 0.405 1.0 O O18 1 0.095 0.751 0.940 1.0 O O19 1 0.405 0.567 0.747 1.0 O O20 1 0.006 0.826 0.606 1.0 O O21 1 0.747 0.405 0.567 1.0 O O22 1 0.059 0.905 0.249 1.0 O O23 1 0.826 0.606 0.006 1.0 O O24 1 0.181 0.393 0.983 1.0 O O25 1 0.940 0.095 0.751 1.0 O O26 1 0.253 0.596 0.437 1.0 O O27 1 0.983 0.181 0.393 1.0 O O28 1 0.596 0.437 0.253 1.0 O O29 1 0.905 0.249 0.059 1.0 O O30 1 0.437 0.253 0.596 1.0 O O31 1 0.606 0.006 0.826 1.0 O O32 1 0.325 0.502 0.106 1.0 O O33 1 0.249 0.059 0.905 1.0 O O34 1 0.106 0.325 0.502 1.0 O O35 1 0.502 0.106 0.325 1.0 [/CIF]

AgCrS2

Pm

monoclinic

AgCrS2 is Ilmenite-like structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form edge-sharing CrS6 octahedra. In the second Cr site, Cr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form edge-sharing CrS6 octahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(4) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Ag(1) atom. In the second S site, S(2) is bonded to one Cr(2), two equivalent Cr(1), and one Ag(2) atom to form distorted corner-sharing SCr3Ag trigonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), one Ag(1), and two equivalent Ag(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), one Ag(2), and two equivalent Ag(1) atoms.

AgCrS2 is Ilmenite-like structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form edge-sharing CrS6 octahedra. The Cr(1)-S(1) bond length is 2.38 Å. The Cr(1)-S(3) bond length is 2.44 Å. Both Cr(1)-S(2) bond lengths are 2.39 Å. Both Cr(1)-S(4) bond lengths are 2.44 Å. In the second Cr site, Cr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form edge-sharing CrS6 octahedra. The Cr(2)-S(2) bond length is 2.40 Å. The Cr(2)-S(4) bond length is 2.42 Å. Both Cr(2)-S(1) bond lengths are 2.39 Å. Both Cr(2)-S(3) bond lengths are 2.44 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(4) atoms. The Ag(1)-S(1) bond length is 2.43 Å. The Ag(1)-S(3) bond length is 2.71 Å. Both Ag(1)-S(4) bond lengths are 2.71 Å. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. The Ag(2)-S(2) bond length is 2.45 Å. The Ag(2)-S(4) bond length is 2.71 Å. Both Ag(2)-S(3) bond lengths are 2.76 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Ag(1) atom. In the second S site, S(2) is bonded to one Cr(2), two equivalent Cr(1), and one Ag(2) atom to form distorted corner-sharing SCr3Ag trigonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cr(1), two equivalent Cr(2), one Ag(1), and two equivalent Ag(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), one Ag(2), and two equivalent Ag(1) atoms.

[CIF] data_CrAgS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.498 _cell_length_b 3.499 _cell_length_c 7.162 _cell_angle_alpha 103.939 _cell_angle_beta 90.428 _cell_angle_gamma 119.207 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAgS2 _chemical_formula_sum 'Cr1 Ag1 S2' _cell_volume 73.453 _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 0.846 0.692 0.539 1.0 Cr Cr1 1 1.000 0.999 0.000 1.0 S S2 1 0.726 0.456 0.184 1.0 S S3 1 0.269 0.536 0.804 1.0 [/CIF]

Ba4Eu2Cu6O13

Fmmm

orthorhombic

Ba4Eu2Cu6O13 crystallizes in the orthorhombic Fmmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(2), and four equivalent O(1) atoms. Eu(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one O(5) and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the fifth O site, O(3) is bonded to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OBa2Eu2Cu2 octahedra. The corner-sharing octahedra are not tilted.

Ba4Eu2Cu6O13 crystallizes in the orthorhombic Fmmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(2), and four equivalent O(1) atoms. The Ba(1)-O(3) bond length is 2.87 Å. The Ba(1)-O(4) bond length is 2.98 Å. The Ba(1)-O(5) bond length is 2.97 Å. Both Ba(1)-O(2) bond lengths are 2.96 Å. There are two shorter (2.74 Å) and two longer (2.90 Å) Ba(1)-O(1) bond lengths. Eu(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Eu(1)-O(3) bond lengths are 2.50 Å. Both Eu(1)-O(4) bond lengths are 2.47 Å. All Eu(1)-O(2) bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(1) bond length is 2.50 Å. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(4) bond length is 1.98 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one O(5) and two equivalent O(1) atoms. The Cu(2)-O(5) bond length is 1.89 Å. Both Cu(2)-O(1) bond lengths are 1.83 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the fifth O site, O(3) is bonded to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OBa2Eu2Cu2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Ba4Eu2Cu6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.700 _cell_length_b 12.678 _cell_length_c 5.542 _cell_angle_alpha 77.612 _cell_angle_beta 77.159 _cell_angle_gamma 25.229 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Eu2Cu6O13 _chemical_formula_sum 'Ba4 Eu2 Cu6 O13' _cell_volume 370.668 _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 0.838 0.352 0.162 1.0 Ba Ba1 1 0.352 0.838 0.648 1.0 Ba Ba2 1 0.162 0.648 0.838 1.0 Ba Ba3 1 0.648 0.162 0.352 1.0 Eu Eu4 1 0.500 0.000 0.500 1.0 Eu Eu5 1 0.000 0.500 0.000 1.0 Cu Cu6 1 0.929 0.427 0.573 1.0 Cu Cu7 1 0.427 0.929 0.071 1.0 Cu Cu8 1 0.071 0.573 0.427 1.0 Cu Cu9 1 0.573 0.071 0.929 1.0 Cu Cu10 1 0.261 0.739 0.261 1.0 Cu Cu11 1 0.739 0.261 0.739 1.0 O O12 1 0.846 0.304 0.696 1.0 O O13 1 0.304 0.846 0.154 1.0 O O14 1 0.154 0.696 0.304 1.0 O O15 1 0.696 0.154 0.846 1.0 O O16 1 0.187 0.187 0.313 1.0 O O17 1 0.687 0.687 0.813 1.0 O O18 1 0.313 0.313 0.187 1.0 O O19 1 0.813 0.813 0.687 1.0 O O20 1 0.685 0.685 0.315 1.0 O O21 1 0.187 0.187 0.813 1.0 O O22 1 0.813 0.813 0.187 1.0 O O23 1 0.315 0.315 0.685 1.0 O O24 1 0.500 0.500 0.500 1.0 [/CIF]

Fe3Zn10

Fmm2

orthorhombic

Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to one Fe(3), one Zn(3), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the second Fe site, Fe(2) is bonded in a distorted q6 geometry to two equivalent Fe(3), one Zn(2), one Zn(8), two equivalent Zn(1), two equivalent Zn(5), two equivalent Zn(6), and two equivalent Zn(7) atoms. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Fe(1), one Fe(3), two equivalent Fe(2), one Zn(2), one Zn(4), two equivalent Zn(1), two equivalent Zn(5), and two equivalent Zn(8) atoms. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Zn(1), one Zn(4), one Zn(6), one Zn(8), three equivalent Zn(5), and three equivalent Zn(7) atoms. In the second Zn site, Zn(2) is bonded in a 13-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), one Zn(3), two equivalent Zn(4), two equivalent Zn(6), and four equivalent Zn(5) atoms. In the third Zn site, Zn(3) is bonded in a 13-coordinate geometry to two equivalent Fe(1), one Zn(2), two equivalent Zn(4), two equivalent Zn(6), two equivalent Zn(8), and four equivalent Zn(7) atoms. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one Fe(3), two equivalent Fe(1), one Zn(2), one Zn(3), two equivalent Zn(1), and two equivalent Zn(7) atoms. In the fifth Zn site, Zn(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Zn(2), one Zn(6), two equivalent Zn(7), and three equivalent Zn(1) atoms. In the sixth Zn site, Zn(6) is bonded in a 11-coordinate geometry to two equivalent Fe(2), one Zn(2), one Zn(3), one Zn(8), two equivalent Zn(1), two equivalent Zn(5), and two equivalent Zn(7) atoms. In the seventh Zn site, Zn(7) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), one Zn(3), one Zn(4), one Zn(6), one Zn(8), two equivalent Zn(5), and three equivalent Zn(1) atoms. In the eighth Zn site, Zn(8) is bonded in a 12-coordinate geometry to one Fe(2), two equivalent Fe(1), two equivalent Fe(3), one Zn(3), one Zn(6), one Zn(8), two equivalent Zn(1), and two equivalent Zn(7) atoms.

Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to one Fe(3), one Zn(3), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), two equivalent Zn(7), and two equivalent Zn(8) atoms. The Fe(1)-Fe(3) bond length is 2.57 Å. The Fe(1)-Zn(3) bond length is 2.79 Å. Both Fe(1)-Zn(1) bond lengths are 2.70 Å. Both Fe(1)-Zn(4) bond lengths are 2.57 Å. Both Fe(1)-Zn(5) bond lengths are 2.55 Å. Both Fe(1)-Zn(7) bond lengths are 2.64 Å. Both Fe(1)-Zn(8) bond lengths are 2.60 Å. In the second Fe site, Fe(2) is bonded in a distorted q6 geometry to two equivalent Fe(3), one Zn(2), one Zn(8), two equivalent Zn(1), two equivalent Zn(5), two equivalent Zn(6), and two equivalent Zn(7) atoms. Both Fe(2)-Fe(3) bond lengths are 2.51 Å. The Fe(2)-Zn(2) bond length is 2.65 Å. The Fe(2)-Zn(8) bond length is 2.57 Å. Both Fe(2)-Zn(1) bond lengths are 2.74 Å. Both Fe(2)-Zn(5) bond lengths are 2.59 Å. There is one shorter (2.59 Å) and one longer (2.67 Å) Fe(2)-Zn(6) bond length. Both Fe(2)-Zn(7) bond lengths are 2.62 Å. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Fe(1), one Fe(3), two equivalent Fe(2), one Zn(2), one Zn(4), two equivalent Zn(1), two equivalent Zn(5), and two equivalent Zn(8) atoms. The Fe(3)-Fe(3) bond length is 2.58 Å. The Fe(3)-Zn(2) bond length is 2.60 Å. The Fe(3)-Zn(4) bond length is 2.60 Å. Both Fe(3)-Zn(1) bond lengths are 2.62 Å. Both Fe(3)-Zn(5) bond lengths are 2.61 Å. Both Fe(3)-Zn(8) bond lengths are 2.61 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Zn(1), one Zn(4), one Zn(6), one Zn(8), three equivalent Zn(5), and three equivalent Zn(7) atoms. The Zn(1)-Zn(1) bond length is 2.61 Å. The Zn(1)-Zn(4) bond length is 2.78 Å. The Zn(1)-Zn(6) bond length is 2.84 Å. The Zn(1)-Zn(8) bond length is 2.63 Å. There are a spread of Zn(1)-Zn(5) bond distances ranging from 2.64-3.07 Å. There are a spread of Zn(1)-Zn(7) bond distances ranging from 2.64-3.03 Å. In the second Zn site, Zn(2) is bonded in a 13-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), one Zn(3), two equivalent Zn(4), two equivalent Zn(6), and four equivalent Zn(5) atoms. The Zn(2)-Zn(3) bond length is 2.60 Å. Both Zn(2)-Zn(4) bond lengths are 3.09 Å. Both Zn(2)-Zn(6) bond lengths are 2.63 Å. All Zn(2)-Zn(5) bond lengths are 2.81 Å. In the third Zn site, Zn(3) is bonded in a 13-coordinate geometry to two equivalent Fe(1), one Zn(2), two equivalent Zn(4), two equivalent Zn(6), two equivalent Zn(8), and four equivalent Zn(7) atoms. Both Zn(3)-Zn(4) bond lengths are 2.64 Å. Both Zn(3)-Zn(6) bond lengths are 3.01 Å. Both Zn(3)-Zn(8) bond lengths are 2.65 Å. All Zn(3)-Zn(7) bond lengths are 2.81 Å. In the fourth Zn site, Zn(4) is bonded in a 3-coordinate geometry to one Fe(3), two equivalent Fe(1), one Zn(2), one Zn(3), two equivalent Zn(1), and two equivalent Zn(7) atoms. Both Zn(4)-Zn(7) bond lengths are 2.74 Å. In the fifth Zn site, Zn(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Zn(2), one Zn(6), two equivalent Zn(7), and three equivalent Zn(1) atoms. The Zn(5)-Zn(6) bond length is 2.75 Å. Both Zn(5)-Zn(7) bond lengths are 2.75 Å. In the sixth Zn site, Zn(6) is bonded in a 11-coordinate geometry to two equivalent Fe(2), one Zn(2), one Zn(3), one Zn(8), two equivalent Zn(1), two equivalent Zn(5), and two equivalent Zn(7) atoms. The Zn(6)-Zn(8) bond length is 2.63 Å. Both Zn(6)-Zn(7) bond lengths are 2.73 Å. In the seventh Zn site, Zn(7) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), one Zn(3), one Zn(4), one Zn(6), one Zn(8), two equivalent Zn(5), and three equivalent Zn(1) atoms. The Zn(7)-Zn(8) bond length is 2.61 Å. In the eighth Zn site, Zn(8) is bonded in a 12-coordinate geometry to one Fe(2), two equivalent Fe(1), two equivalent Fe(3), one Zn(3), one Zn(6), one Zn(8), two equivalent Zn(1), and two equivalent Zn(7) atoms. The Zn(8)-Zn(8) bond length is 2.61 Å.

[CIF] data_Zn10Fe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.998 _cell_length_b 7.803 _cell_length_c 7.795 _cell_angle_alpha 70.460 _cell_angle_beta 54.811 _cell_angle_gamma 54.730 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn10Fe3 _chemical_formula_sum 'Zn20 Fe6' _cell_volume 365.206 _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 0.354 0.999 0.003 1.0 Zn Zn1 1 0.001 0.646 0.356 1.0 Zn Zn2 1 0.647 0.353 0.353 1.0 Zn Zn3 1 0.644 0.003 0.999 1.0 Zn Zn4 1 0.997 0.356 0.646 1.0 Zn Zn5 1 0.358 0.642 0.642 1.0 Zn Zn6 1 0.251 0.749 0.354 1.0 Zn Zn7 1 0.746 0.999 0.607 1.0 Zn Zn8 1 0.001 0.254 0.352 1.0 Zn Zn9 1 0.646 0.354 0.749 1.0 Zn Zn10 1 0.648 0.607 0.999 1.0 Zn Zn11 1 0.393 0.352 0.254 1.0 Zn Zn12 1 0.743 0.647 0.257 1.0 Zn Zn13 1 0.256 0.391 0.998 1.0 Zn Zn14 1 0.002 0.645 0.744 1.0 Zn Zn15 1 0.353 0.257 0.647 1.0 Zn Zn16 1 0.355 0.998 0.391 1.0 Zn Zn17 1 0.609 0.744 0.645 1.0 Zn Zn18 1 0.001 0.795 0.999 1.0 Zn Zn19 1 0.205 0.999 0.795 1.0 Fe Fe20 1 0.994 0.006 0.664 1.0 Fe Fe21 1 0.336 0.664 0.006 1.0 Fe Fe22 1 0.994 0.331 0.006 1.0 Fe Fe23 1 0.669 0.006 0.331 1.0 Fe Fe24 1 0.999 0.001 0.204 1.0 Fe Fe25 1 0.796 0.204 0.001 1.0 [/CIF]

RbBi3F10

Fm-3m

cubic

RbBi3F10 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded in a distorted tetrahedral geometry to four equivalent F(2) atoms. Bi(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Bi(1) atoms. In the second F site, F(2) is bonded to one Rb(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing FRbBi3 tetrahedra.

RbBi3F10 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded in a distorted tetrahedral geometry to four equivalent F(2) atoms. All Rb(1)-F(2) bond lengths are 2.84 Å. Bi(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. All Bi(1)-F(1) bond lengths are 2.28 Å. All Bi(1)-F(2) bond lengths are 2.45 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Bi(1) atoms. In the second F site, F(2) is bonded to one Rb(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing FRbBi3 tetrahedra.

[CIF] data_RbBi3F10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.476 _cell_length_b 8.476 _cell_length_c 8.476 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBi3F10 _chemical_formula_sum 'Rb2 Bi6 F20' _cell_volume 430.566 _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 Rb Rb0 1 0.250 0.250 0.250 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Bi Bi2 1 0.760 0.240 0.240 1.0 Bi Bi3 1 0.240 0.760 0.760 1.0 Bi Bi4 1 0.240 0.760 0.240 1.0 Bi Bi5 1 0.760 0.240 0.760 1.0 Bi Bi6 1 0.240 0.240 0.760 1.0 Bi Bi7 1 0.760 0.760 0.240 1.0 F F8 1 0.830 0.500 0.500 1.0 F F9 1 0.170 0.500 0.500 1.0 F F10 1 0.500 0.830 0.170 1.0 F F11 1 0.500 0.170 0.830 1.0 F F12 1 0.500 0.830 0.500 1.0 F F13 1 0.170 0.500 0.830 1.0 F F14 1 0.500 0.170 0.500 1.0 F F15 1 0.830 0.500 0.170 1.0 F F16 1 0.500 0.500 0.830 1.0 F F17 1 0.500 0.500 0.170 1.0 F F18 1 0.170 0.830 0.500 1.0 F F19 1 0.830 0.170 0.500 1.0 F F20 1 0.113 0.113 0.113 1.0 F F21 1 0.887 0.887 0.887 1.0 F F22 1 0.113 0.113 0.660 1.0 F F23 1 0.113 0.660 0.113 1.0 F F24 1 0.887 0.887 0.340 1.0 F F25 1 0.887 0.340 0.887 1.0 F F26 1 0.660 0.113 0.113 1.0 F F27 1 0.340 0.887 0.887 1.0 [/CIF]

HoIrIn

P-62m

hexagonal

HoIrIn crystallizes in the hexagonal P-62m space group. Ho(1) is bonded in a 11-coordinate geometry to one Ir(1), four equivalent Ir(2), and six equivalent In(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to three equivalent Ho(1) and six equivalent In(1) atoms. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to six equivalent Ho(1) and three equivalent In(1) atoms. In(1) is bonded in a 10-coordinate geometry to six equivalent Ho(1), two equivalent Ir(1), and two equivalent Ir(2) atoms.

HoIrIn crystallizes in the hexagonal P-62m space group. Ho(1) is bonded in a 11-coordinate geometry to one Ir(1), four equivalent Ir(2), and six equivalent In(1) atoms. The Ho(1)-Ir(1) bond length is 3.01 Å. All Ho(1)-Ir(2) bond lengths are 3.00 Å. There are two shorter (3.20 Å) and four longer (3.30 Å) Ho(1)-In(1) bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to three equivalent Ho(1) and six equivalent In(1) atoms. All Ir(1)-In(1) bond lengths are 2.75 Å. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to six equivalent Ho(1) and three equivalent In(1) atoms. All Ir(2)-In(1) bond lengths are 2.80 Å. In(1) is bonded in a 10-coordinate geometry to six equivalent Ho(1), two equivalent Ir(1), and two equivalent Ir(2) atoms.

[CIF] data_HoInIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.424 _cell_length_b 7.424 _cell_length_c 3.956 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoInIr _chemical_formula_sum 'Ho3 In3 Ir3' _cell_volume 188.839 _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 Ho Ho0 1 0.595 0.595 0.000 1.0 Ho Ho1 1 0.405 0.000 0.000 1.0 Ho Ho2 1 0.000 0.405 0.000 1.0 In In3 1 0.000 0.744 0.500 1.0 In In4 1 0.256 0.256 0.500 1.0 In In5 1 0.744 0.000 0.500 1.0 Ir Ir6 1 0.000 0.000 0.000 1.0 Ir Ir7 1 0.667 0.333 0.500 1.0 Ir Ir8 1 0.333 0.667 0.500 1.0 [/CIF]

YbDyRh2

Fm-3m

cubic

YbDyRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Dy(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 Yb(1) and four equivalent Dy(1) atoms.

YbDyRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Yb(1)-Rh(1) bond lengths are 2.89 Å. Dy(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Dy(1)-Rh(1) bond lengths are 2.89 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Dy(1) atoms.

[CIF] data_YbDyRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.725 _cell_length_b 4.725 _cell_length_c 4.725 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbDyRh2 _chemical_formula_sum 'Yb1 Dy1 Rh2' _cell_volume 74.572 _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 0.750 0.750 0.750 1.0 Dy Dy1 1 0.250 0.250 0.250 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]

Mg6HfCrO8

P4/mmm

tetragonal

Mg6HfCrO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Hf(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form HfO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Hf(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Hf(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Cr(1) atom to form OMg5Cr octahedra that share corners with six equivalent O(1)Mg5Cr octahedra, edges with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Hf(1) atom to form OHfMg5 octahedra that share corners with six equivalent O(2)HfMg5 octahedra, edges with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(1)Mg5Cr octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Hf(1), and two equivalent Cr(1) atoms to form OHf2Mg2Cr2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(1)Mg5Cr octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Hf2Mg2Cr2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(1)Mg5Cr octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6HfCrO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.06 Å. All Mg(1)-O(4) bond lengths are 2.16 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.25 Å. All Mg(2)-O(4) bond lengths are 2.16 Å. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Mg(3)-O(3) bond length is 2.39 Å. The Mg(3)-O(4) bond length is 2.15 Å. Both Mg(3)-O(1) bond lengths are 2.16 Å. Both Mg(3)-O(2) bond lengths are 2.16 Å. Hf(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form HfO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Hf(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Hf(1)-O(2) bond lengths are 2.29 Å. All Hf(1)-O(3) bond lengths are 2.16 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Hf(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cr(1)-O(1) bond lengths are 2.48 Å. All Cr(1)-O(3) bond lengths are 2.16 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Cr(1) atom to form OMg5Cr octahedra that share corners with six equivalent O(1)Mg5Cr octahedra, edges with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Hf(1) atom to form OHfMg5 octahedra that share corners with six equivalent O(2)HfMg5 octahedra, edges with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(1)Mg5Cr octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Hf(1), and two equivalent Cr(1) atoms to form OHf2Mg2Cr2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(3)Hf2Mg2Cr2 octahedra, edges with four equivalent O(2)HfMg5 octahedra, and edges with four equivalent O(1)Mg5Cr octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Hf2Mg2Cr2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)HfMg5 octahedra, edges with four equivalent O(1)Mg5Cr octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_HfMg6CrO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.081 _cell_length_b 4.314 _cell_length_c 4.314 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg6CrO8 _chemical_formula_sum 'Hf1 Mg6 Cr1 O8' _cell_volume 168.997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.000 0.500 0.500 1.0 Mg Mg1 1 0.500 0.000 0.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.263 0.000 0.500 1.0 Mg Mg4 1 0.737 0.000 0.500 1.0 Mg Mg5 1 0.263 0.500 0.000 1.0 Mg Mg6 1 0.737 0.500 0.000 1.0 Cr Cr7 1 0.000 0.000 0.000 1.0 O O8 1 0.273 0.000 0.000 1.0 O O9 1 0.727 0.000 0.000 1.0 O O10 1 0.252 0.500 0.500 1.0 O O11 1 0.748 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

BaGd2O4

Pnma

orthorhombic

BaGd2O4 crystallizes in the orthorhombic Pnma space group. Ba(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 Gd sites. In the first Gd site, Gd(1) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. In the second Gd site, Gd(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and three equivalent Gd(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Gd3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1), one Gd(1), and two equivalent Gd(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Gd3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Gd(2) atoms to form a mixture of corner and edge-sharing OBa2Gd3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Gd(2), and two equivalent Gd(1) atoms.

BaGd2O4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ba(1)-O(1) bond lengths are 2.76 Å. There is one shorter (2.92 Å) and one longer (2.97 Å) Ba(1)-O(2) bond length. Both Ba(1)-O(3) bond lengths are 2.74 Å. Both Ba(1)-O(4) bond lengths are 2.93 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. The Gd(1)-O(2) bond length is 2.32 Å. Both Gd(1)-O(4) bond lengths are 2.35 Å. There is one shorter (2.29 Å) and two longer (2.38 Å) Gd(1)-O(1) bond lengths. In the second Gd site, Gd(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. The Gd(2)-O(4) bond length is 2.33 Å. Both Gd(2)-O(2) bond lengths are 2.29 Å. There is one shorter (2.34 Å) and two longer (2.40 Å) Gd(2)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and three equivalent Gd(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Gd3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1), one Gd(1), and two equivalent Gd(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Gd3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Gd(2) atoms to form a mixture of corner and edge-sharing OBa2Gd3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Gd(2), and two equivalent Gd(1) atoms.

[CIF] data_BaGd2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.521 _cell_length_b 10.531 _cell_length_c 12.279 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGd2O4 _chemical_formula_sum 'Ba4 Gd8 O16' _cell_volume 455.260 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.253 0.851 1.0 Ba Ba1 1 0.250 0.747 0.149 1.0 Ba Ba2 1 0.750 0.753 0.649 1.0 Ba Ba3 1 0.250 0.247 0.351 1.0 Gd Gd4 1 0.250 0.575 0.389 1.0 Gd Gd5 1 0.750 0.425 0.611 1.0 Gd Gd6 1 0.250 0.075 0.111 1.0 Gd Gd7 1 0.750 0.925 0.889 1.0 Gd Gd8 1 0.750 0.922 0.390 1.0 Gd Gd9 1 0.250 0.078 0.610 1.0 Gd Gd10 1 0.750 0.422 0.110 1.0 Gd Gd11 1 0.250 0.578 0.890 1.0 O O12 1 0.250 0.571 0.575 1.0 O O13 1 0.750 0.429 0.425 1.0 O O14 1 0.250 0.071 0.925 1.0 O O15 1 0.750 0.929 0.075 1.0 O O16 1 0.250 0.482 0.217 1.0 O O17 1 0.750 0.518 0.783 1.0 O O18 1 0.250 0.982 0.283 1.0 O O19 1 0.750 0.018 0.717 1.0 O O20 1 0.250 0.883 0.518 1.0 O O21 1 0.750 0.117 0.482 1.0 O O22 1 0.250 0.383 0.982 1.0 O O23 1 0.750 0.617 0.018 1.0 O O24 1 0.750 0.710 0.337 1.0 O O25 1 0.250 0.290 0.663 1.0 O O26 1 0.750 0.210 0.163 1.0 O O27 1 0.250 0.790 0.837 1.0 [/CIF]

Li5AuO4

P-1

triclinic

Li5AuO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second Li site, Li(2) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 trigonal pyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, corners with five equivalent Li(3)O5 trigonal pyramids, edges with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Li(3)O5 trigonal pyramids. In the third Li site, Li(3) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted LiO5 trigonal pyramids that share corners with two equivalent Li(3)O5 trigonal pyramids, corners with five equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Li(3)O5 trigonal pyramids. Au(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), three equivalent Li(3), and one Au(1) atom. In the second O site, O(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Li(3), three equivalent Li(2), and one Au(1) atom.

Li5AuO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 1.92 Å. There are two shorter (2.37 Å) and two longer (2.50 Å) Li(1)-O(2) bond lengths. In the second Li site, Li(2) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 trigonal pyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, corners with five equivalent Li(3)O5 trigonal pyramids, edges with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Li(3)O5 trigonal pyramids. The Li(2)-O(1) bond length is 2.04 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) Li(2)-O(2) bond lengths. In the third Li site, Li(3) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted LiO5 trigonal pyramids that share corners with two equivalent Li(3)O5 trigonal pyramids, corners with five equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Li(3)O5 trigonal pyramids. There is one shorter (2.05 Å) and one longer (2.69 Å) Li(3)-O(2) bond length. There are two shorter (1.96 Å) and one longer (2.02 Å) Li(3)-O(1) bond length. Au(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Au(1)-O(1) bond lengths are 2.04 Å. Both Au(1)-O(2) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), three equivalent Li(3), and one Au(1) atom. In the second O site, O(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Li(3), three equivalent Li(2), and one Au(1) atom.

[CIF] data_Li5AuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.608 _cell_length_b 5.382 _cell_length_c 5.558 _cell_angle_alpha 79.959 _cell_angle_beta 73.237 _cell_angle_gamma 71.318 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5AuO4 _chemical_formula_sum 'Li5 Au1 O4' _cell_volume 97.509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.815 0.963 0.396 1.0 Li Li2 1 0.682 0.662 0.967 1.0 Li Li3 1 0.318 0.338 0.033 1.0 Li Li4 1 0.185 0.037 0.604 1.0 Au Au5 1 0.500 0.500 0.500 1.0 O O6 1 0.765 0.312 0.178 1.0 O O7 1 0.585 0.141 0.713 1.0 O O8 1 0.415 0.859 0.287 1.0 O O9 1 0.235 0.688 0.822 1.0 [/CIF]

Pr2Ga

Pnma

orthorhombic

Pr2Ga is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 4-coordinate geometry to five equivalent Ga(1) atoms. In the second Pr site, Pr(2) is bonded in a 3-coordinate geometry to five equivalent Ga(1) atoms. Ga(1) is bonded in a 10-coordinate geometry to five equivalent Pr(1) and five equivalent Pr(2) atoms.

Pr2Ga is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 4-coordinate geometry to five equivalent Ga(1) atoms. There are a spread of Pr(1)-Ga(1) bond distances ranging from 3.11-3.58 Å. In the second Pr site, Pr(2) is bonded in a 3-coordinate geometry to five equivalent Ga(1) atoms. There are a spread of Pr(2)-Ga(1) bond distances ranging from 3.16-3.84 Å. Ga(1) is bonded in a 10-coordinate geometry to five equivalent Pr(1) and five equivalent Pr(2) atoms.

[CIF] data_Pr2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.245 _cell_length_b 6.785 _cell_length_c 9.712 _cell_angle_alpha 89.994 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ga _chemical_formula_sum 'Pr8 Ga4' _cell_volume 345.643 _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 0.250 0.307 0.415 1.0 Pr Pr1 1 0.750 0.000 0.307 1.0 Pr Pr2 1 0.750 0.500 0.193 1.0 Pr Pr3 1 0.750 0.693 0.585 1.0 Pr Pr4 1 0.750 0.193 0.915 1.0 Pr Pr5 1 0.250 0.500 0.807 1.0 Pr Pr6 1 0.250 1.000 0.692 1.0 Pr Pr7 1 0.250 0.807 0.085 1.0 Ga Ga8 1 0.750 0.221 0.594 1.0 Ga Ga9 1 0.250 0.779 0.405 1.0 Ga Ga10 1 0.750 0.720 0.905 1.0 Ga Ga11 1 0.250 0.280 0.095 1.0 [/CIF]

CsUVO6

P2_1/c

monoclinic

CsUVO6 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one O(5), one O(6), two equivalent O(2), three equivalent O(1), and three equivalent O(4) atoms. U(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent V(1)O5 trigonal bipyramids, an edgeedge with one U(1)O7 pentagonal bipyramid, and edges with two equivalent V(1)O5 trigonal bipyramids. V(1) is bonded to one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, edges with two equivalent U(1)O7 pentagonal bipyramids, and an edgeedge with one V(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent U(1), and one V(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one U(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one U(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent U(1) and one V(1) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to three equivalent Cs(1) and one V(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Cs(1), one U(1), and two equivalent V(1) atoms.

CsUVO6 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one O(5), one O(6), two equivalent O(2), three equivalent O(1), and three equivalent O(4) atoms. The Cs(1)-O(5) bond length is 3.65 Å. The Cs(1)-O(6) bond length is 3.56 Å. There is one shorter (3.17 Å) and one longer (3.26 Å) Cs(1)-O(2) bond length. There are a spread of Cs(1)-O(1) bond distances ranging from 3.29-3.77 Å. There are a spread of Cs(1)-O(4) bond distances ranging from 3.26-3.34 Å. U(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, corners with two equivalent V(1)O5 trigonal bipyramids, an edgeedge with one U(1)O7 pentagonal bipyramid, and edges with two equivalent V(1)O5 trigonal bipyramids. The U(1)-O(1) bond length is 1.84 Å. The U(1)-O(2) bond length is 1.83 Å. The U(1)-O(5) bond length is 2.34 Å. There is one shorter (2.35 Å) and one longer (2.38 Å) U(1)-O(3) bond length. There is one shorter (2.35 Å) and one longer (2.39 Å) U(1)-O(6) bond length. V(1) is bonded to one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent U(1)O7 pentagonal bipyramids, edges with two equivalent U(1)O7 pentagonal bipyramids, and an edgeedge with one V(1)O5 trigonal bipyramid. The V(1)-O(3) bond length is 1.83 Å. The V(1)-O(4) bond length is 1.65 Å. The V(1)-O(6) bond length is 1.85 Å. There is one shorter (1.92 Å) and one longer (1.96 Å) V(1)-O(5) bond length. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Cs(1), two equivalent U(1), and one V(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one U(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one U(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent U(1) and one V(1) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to three equivalent Cs(1) and one V(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Cs(1), one U(1), and two equivalent V(1) atoms.

[CIF] data_CsUVO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.495 _cell_length_b 7.840 _cell_length_c 10.628 _cell_angle_alpha 73.930 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsUVO6 _chemical_formula_sum 'Cs4 U4 V4 O24' _cell_volume 680.187 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.267 0.535 0.136 1.0 Cs Cs1 1 0.767 0.465 0.364 1.0 Cs Cs2 1 0.733 0.465 0.864 1.0 Cs Cs3 1 0.233 0.535 0.636 1.0 U U4 1 0.482 0.990 0.320 1.0 U U5 1 0.982 0.010 0.180 1.0 U U6 1 0.518 0.010 0.680 1.0 U U7 1 0.018 0.990 0.820 1.0 V V8 1 0.148 0.099 0.442 1.0 V V9 1 0.648 0.901 0.058 1.0 V V10 1 0.852 0.901 0.558 1.0 V V11 1 0.352 0.099 0.942 1.0 O O12 1 0.440 0.751 0.380 1.0 O O13 1 0.940 0.249 0.120 1.0 O O14 1 0.560 0.249 0.620 1.0 O O15 1 0.060 0.751 0.880 1.0 O O16 1 0.026 0.773 0.240 1.0 O O17 1 0.526 0.227 0.260 1.0 O O18 1 0.974 0.227 0.760 1.0 O O19 1 0.474 0.773 0.740 1.0 O O20 1 0.345 0.029 0.505 1.0 O O21 1 0.845 0.971 0.995 1.0 O O22 1 0.655 0.971 0.495 1.0 O O23 1 0.155 0.029 0.005 1.0 O O24 1 0.134 0.313 0.430 1.0 O O25 1 0.634 0.687 0.070 1.0 O O26 1 0.866 0.687 0.570 1.0 O O27 1 0.366 0.313 0.930 1.0 O O28 1 0.440 0.969 0.107 1.0 O O29 1 0.940 0.031 0.393 1.0 O O30 1 0.560 0.031 0.893 1.0 O O31 1 0.060 0.969 0.607 1.0 O O32 1 0.211 0.073 0.283 1.0 O O33 1 0.711 0.927 0.217 1.0 O O34 1 0.789 0.927 0.717 1.0 O O35 1 0.289 0.073 0.783 1.0 [/CIF]

RhN

Fm-3m

cubic

RhN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Rh(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing RhN6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to six equivalent Rh(1) atoms to form a mixture of corner and edge-sharing NRh6 octahedra. The corner-sharing octahedra are not tilted.

RhN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Rh(1) is bonded to six equivalent N(1) atoms to form a mixture of corner and edge-sharing RhN6 octahedra. The corner-sharing octahedra are not tilted. All Rh(1)-N(1) bond lengths are 2.18 Å. N(1) is bonded to six equivalent Rh(1) atoms to form a mixture of corner and edge-sharing NRh6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_RhN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.078 _cell_length_b 3.078 _cell_length_c 3.078 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhN _chemical_formula_sum 'Rh1 N1' _cell_volume 20.627 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 0.000 0.000 0.000 1.0 N N1 1 0.500 0.500 0.500 1.0 [/CIF]

Mg2PtO4

Imma

orthorhombic

Mg2PtO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with six equivalent Mg(2)O6 octahedra and corners with six equivalent Pt(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Pt(1)O6 octahedra. Pt(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PtO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Pt(1)O6 octahedra, and edges with four equivalent Mg(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), and two equivalent Pt(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Pt2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(2), and one Pt(1) atom.

Mg2PtO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with six equivalent Mg(2)O6 octahedra and corners with six equivalent Pt(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Both Mg(1)-O(1) bond lengths are 2.04 Å. Both Mg(1)-O(2) bond lengths are 1.95 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Pt(1)O6 octahedra. Both Mg(2)-O(1) bond lengths are 2.12 Å. All Mg(2)-O(2) bond lengths are 2.05 Å. Pt(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PtO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra, edges with two equivalent Pt(1)O6 octahedra, and edges with four equivalent Mg(2)O6 octahedra. Both Pt(1)-O(2) bond lengths are 2.04 Å. All Pt(1)-O(1) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), and two equivalent Pt(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Pt2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(2), and one Pt(1) atom.

[CIF] data_Mg2PtO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.034 _cell_length_b 6.034 _cell_length_c 5.932 _cell_angle_alpha 60.556 _cell_angle_beta 60.556 _cell_angle_gamma 61.125 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PtO4 _chemical_formula_sum 'Mg4 Pt2 O8' _cell_volume 155.273 _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 0.018 0.018 0.982 1.0 Mg Mg1 1 0.232 0.232 0.268 1.0 Mg Mg2 1 0.625 0.625 0.125 1.0 Mg Mg3 1 0.625 0.625 0.625 1.0 Pt Pt4 1 0.125 0.625 0.625 1.0 Pt Pt5 1 0.625 0.125 0.625 1.0 O O6 1 0.377 0.377 0.397 1.0 O O7 1 0.377 0.377 0.849 1.0 O O8 1 0.384 0.843 0.387 1.0 O O9 1 0.843 0.384 0.387 1.0 O O10 1 0.407 0.866 0.863 1.0 O O11 1 0.873 0.873 0.401 1.0 O O12 1 0.866 0.407 0.863 1.0 O O13 1 0.873 0.873 0.853 1.0 [/CIF]

Mn5Rh2Bi4

F-43m

cubic

Mn5Rh2Bi4 crystallizes in the cubic F-43m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Mn(2), two equivalent Rh(1), one Bi(1), one Bi(2), and four equivalent Bi(3) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent Mn(1), three equivalent Rh(1), one Bi(1), and three equivalent Bi(3) atoms. Rh(1) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Bi(2), and three equivalent Bi(3) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted octahedral geometry to four equivalent Mn(2) and six equivalent Mn(1) atoms. In the second Bi site, Bi(2) is bonded in a 10-coordinate geometry to six equivalent Mn(1) and four equivalent Rh(1) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to two equivalent Mn(2), four equivalent Mn(1), and two equivalent Rh(1) atoms.

Mn5Rh2Bi4 crystallizes in the cubic F-43m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Mn(2), two equivalent Rh(1), one Bi(1), one Bi(2), and four equivalent Bi(3) atoms. Both Mn(1)-Mn(2) bond lengths are 3.00 Å. Both Mn(1)-Rh(1) bond lengths are 2.70 Å. The Mn(1)-Bi(1) bond length is 3.07 Å. The Mn(1)-Bi(2) bond length is 3.08 Å. All Mn(1)-Bi(3) bond lengths are 3.11 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent Mn(1), three equivalent Rh(1), one Bi(1), and three equivalent Bi(3) atoms. All Mn(2)-Rh(1) bond lengths are 2.65 Å. The Mn(2)-Bi(1) bond length is 3.42 Å. All Mn(2)-Bi(3) bond lengths are 2.91 Å. Rh(1) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Bi(2), and three equivalent Bi(3) atoms. The Rh(1)-Bi(2) bond length is 2.75 Å. All Rh(1)-Bi(3) bond lengths are 2.95 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted octahedral geometry to four equivalent Mn(2) and six equivalent Mn(1) atoms. In the second Bi site, Bi(2) is bonded in a 10-coordinate geometry to six equivalent Mn(1) and four equivalent Rh(1) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to two equivalent Mn(2), four equivalent Mn(1), and two equivalent Rh(1) atoms.

[CIF] data_Mn5(Bi2Rh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.700 _cell_length_b 8.700 _cell_length_c 8.700 _cell_angle_alpha 90.000 _cell_angle_beta 60.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn5(Bi2Rh)2 _chemical_formula_sum 'Mn10 Bi8 Rh4' _cell_volume 465.707 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.001 0.001 0.499 1.0 Mn Mn1 1 0.500 0.499 0.499 1.0 Mn Mn2 1 0.500 0.001 0.499 1.0 Mn Mn3 1 0.999 0.499 0.001 1.0 Mn Mn4 1 0.500 0.001 0.001 1.0 Mn Mn5 1 0.500 0.499 0.001 1.0 Mn Mn6 1 0.179 0.090 0.731 1.0 Mn Mn7 1 0.821 0.090 0.090 1.0 Mn Mn8 1 0.821 0.731 0.090 1.0 Mn Mn9 1 0.179 0.090 0.090 1.0 Bi Bi10 1 0.500 0.250 0.250 1.0 Bi Bi11 1 0.500 0.750 0.750 1.0 Bi Bi12 1 0.578 0.289 0.711 1.0 Bi Bi13 1 0.000 0.711 0.711 1.0 Bi Bi14 1 0.000 0.289 0.711 1.0 Bi Bi15 1 0.422 0.711 0.289 1.0 Bi Bi16 1 0.000 0.289 0.289 1.0 Bi Bi17 1 0.000 0.711 0.289 1.0 Rh Rh18 1 0.758 0.879 0.363 1.0 Rh Rh19 1 0.242 0.879 0.879 1.0 Rh Rh20 1 0.242 0.363 0.879 1.0 Rh Rh21 1 0.758 0.879 0.879 1.0 [/CIF]

LiLaTl2

Fm-3m

cubic

LiLaTl2 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 Tl(1) atoms. La(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 Li(1) and four equivalent La(1) atoms.

LiLaTl2 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 Tl(1) atoms. All Li(1)-Tl(1) bond lengths are 3.27 Å. La(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. All La(1)-Tl(1) bond lengths are 3.27 Å. Tl(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent La(1) atoms.

[CIF] data_LiLaTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.337 _cell_length_b 5.337 _cell_length_c 5.337 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaTl2 _chemical_formula_sum 'Li1 La1 Tl2' _cell_volume 107.481 _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 Li Li0 1 0.000 0.000 0.000 1.0 La La1 1 0.500 0.500 0.500 1.0 Tl Tl2 1 0.750 0.750 0.750 1.0 Tl Tl3 1 0.250 0.250 0.250 1.0 [/CIF]

KPu

P-1

triclinic

KPu is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to two equivalent K(2), five equivalent K(3), and two equivalent Pu(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent K(3), one Pu(2), one Pu(3), and two equivalent Pu(1) atoms. In the third K site, K(3) is bonded in a 10-coordinate geometry to one K(3), two equivalent K(2), five equivalent K(1), and two equivalent Pu(2) atoms. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Pu(1), one Pu(2), and one Pu(3) atom. In the second Pu site, Pu(2) is bonded in a 3-coordinate geometry to one K(2), two equivalent K(1), two equivalent K(3), one Pu(1), and one Pu(3) atom. In the third Pu site, Pu(3) is bonded in a 4-coordinate geometry to one K(2), one Pu(1), one Pu(2), and one Pu(3) atom.

KPu is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to two equivalent K(2), five equivalent K(3), and two equivalent Pu(2) atoms. There is one shorter (3.86 Å) and one longer (4.02 Å) K(1)-K(2) bond length. There are a spread of K(1)-K(3) bond distances ranging from 4.17-4.76 Å. There is one shorter (4.55 Å) and one longer (4.58 Å) K(1)-Pu(2) bond length. In the second K site, K(2) is bonded in a 4-coordinate geometry to two equivalent K(1), two equivalent K(3), one Pu(2), one Pu(3), and two equivalent Pu(1) atoms. There is one shorter (3.96 Å) and one longer (4.40 Å) K(2)-K(3) bond length. The K(2)-Pu(2) bond length is 3.64 Å. The K(2)-Pu(3) bond length is 3.47 Å. There is one shorter (3.48 Å) and one longer (3.84 Å) K(2)-Pu(1) bond length. In the third K site, K(3) is bonded in a 10-coordinate geometry to one K(3), two equivalent K(2), five equivalent K(1), and two equivalent Pu(2) atoms. The K(3)-K(3) bond length is 4.40 Å. There is one shorter (4.46 Å) and one longer (4.64 Å) K(3)-Pu(2) bond length. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 4-coordinate geometry to two equivalent K(2), one Pu(1), one Pu(2), and one Pu(3) atom. The Pu(1)-Pu(1) bond length is 2.34 Å. The Pu(1)-Pu(2) bond length is 2.30 Å. The Pu(1)-Pu(3) bond length is 2.38 Å. In the second Pu site, Pu(2) is bonded in a 3-coordinate geometry to one K(2), two equivalent K(1), two equivalent K(3), one Pu(1), and one Pu(3) atom. The Pu(2)-Pu(3) bond length is 2.29 Å. In the third Pu site, Pu(3) is bonded in a 4-coordinate geometry to one K(2), one Pu(1), one Pu(2), and one Pu(3) atom. The Pu(3)-Pu(3) bond length is 2.33 Å.

[CIF] data_KPu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.991 _cell_length_b 13.557 _cell_length_c 8.503 _cell_angle_alpha 89.417 _cell_angle_beta 131.703 _cell_angle_gamma 95.198 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPu _chemical_formula_sum 'K6 Pu6' _cell_volume 512.319 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.186 0.856 0.202 1.0 K K1 1 0.424 0.331 0.892 1.0 K K2 1 0.128 0.868 0.685 1.0 K K3 1 0.814 0.144 0.798 1.0 K K4 1 0.576 0.669 0.108 1.0 K K5 1 0.872 0.132 0.315 1.0 Pu Pu6 1 0.089 0.490 0.170 1.0 Pu Pu7 1 0.457 0.385 0.326 1.0 Pu Pu8 1 0.174 0.484 0.486 1.0 Pu Pu9 1 0.911 0.510 0.830 1.0 Pu Pu10 1 0.543 0.615 0.674 1.0 Pu Pu11 1 0.826 0.516 0.514 1.0 [/CIF]

HgTe

P3_121

trigonal

HgTe is Cinnabar structured and crystallizes in the trigonal P3_121 space group. Hg(1) is bonded in a distorted see-saw-like geometry to four equivalent Te(1) atoms. Te(1) is bonded in a 4-coordinate geometry to four equivalent Hg(1) atoms.

HgTe is Cinnabar structured and crystallizes in the trigonal P3_121 space group. Hg(1) is bonded in a distorted see-saw-like geometry to four equivalent Te(1) atoms. There are two shorter (2.72 Å) and two longer (3.33 Å) Hg(1)-Te(1) bond lengths. Te(1) is bonded in a 4-coordinate geometry to four equivalent Hg(1) atoms.

[CIF] data_HgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.655 _cell_length_b 4.655 _cell_length_c 10.423 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgTe _chemical_formula_sum 'Hg3 Te3' _cell_volume 195.638 _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 Hg Hg0 1 0.316 0.316 0.000 1.0 Hg Hg1 1 0.000 0.684 0.667 1.0 Hg Hg2 1 0.684 0.000 0.333 1.0 Te Te3 1 0.486 0.486 0.500 1.0 Te Te4 1 0.000 0.514 0.167 1.0 Te Te5 1 0.514 0.000 0.833 1.0 [/CIF]

Ba(AuSb)2

P2_1/m

monoclinic

Ba(AuSb)2 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Au(1), four equivalent Au(2), four equivalent Sb(1), and four equivalent Sb(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), two equivalent Au(1), and four equivalent Sb(2) atoms. In the second Au site, Au(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Sb(2), and four equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Au(2) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1), one Au(2), and four equivalent Au(1) atoms.

Ba(AuSb)2 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 16-coordinate geometry to four equivalent Au(1), four equivalent Au(2), four equivalent Sb(1), and four equivalent Sb(2) atoms. There are a spread of Ba(1)-Au(1) bond distances ranging from 3.43-3.94 Å. There are two shorter (3.73 Å) and two longer (3.77 Å) Ba(1)-Au(2) bond lengths. There are a spread of Ba(1)-Sb(1) bond distances ranging from 3.70-3.81 Å. There are two shorter (3.62 Å) and two longer (3.86 Å) Ba(1)-Sb(2) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), two equivalent Au(1), and four equivalent Sb(2) atoms. Both Au(1)-Au(1) bond lengths are 3.11 Å. There are a spread of Au(1)-Sb(2) bond distances ranging from 2.83-2.86 Å. In the second Au site, Au(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Sb(2), and four equivalent Sb(1) atoms. The Au(2)-Sb(2) bond length is 2.73 Å. There are a spread of Au(2)-Sb(1) bond distances ranging from 2.84-2.89 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Au(2) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1), one Au(2), and four equivalent Au(1) atoms.

[CIF] data_Ba(SbAu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.851 _cell_length_b 5.007 _cell_length_c 11.052 _cell_angle_alpha 91.033 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(SbAu)2 _chemical_formula_sum 'Ba2 Sb4 Au4' _cell_volume 268.433 _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 0.250 0.260 0.755 1.0 Ba Ba1 1 0.750 0.740 0.245 1.0 Sb Sb2 1 0.750 0.248 0.503 1.0 Sb Sb3 1 0.250 0.752 0.497 1.0 Sb Sb4 1 0.250 0.200 0.123 1.0 Sb Sb5 1 0.750 0.800 0.877 1.0 Au Au6 1 0.750 0.306 0.001 1.0 Au Au7 1 0.750 0.748 0.630 1.0 Au Au8 1 0.250 0.252 0.370 1.0 Au Au9 1 0.250 0.694 0.999 1.0 [/CIF]

Mn3(OF)2

P2_1/c

monoclinic

Mn3(OF)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent F(1) atoms. O(1) is bonded to one Mn(1) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OMn4 tetrahedra. F(1) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Mn(2) atoms.

Mn3(OF)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Mn(1)-O(1) bond lengths are 2.04 Å. There are two shorter (2.32 Å) and two longer (2.33 Å) Mn(1)-F(1) bond lengths. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent F(1) atoms. There are a spread of Mn(2)-O(1) bond distances ranging from 2.04-2.12 Å. There is one shorter (2.17 Å) and one longer (2.59 Å) Mn(2)-F(1) bond length. O(1) is bonded to one Mn(1) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OMn4 tetrahedra. F(1) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Mn(2) atoms.

[CIF] data_Mn3(OF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.887 _cell_length_b 6.160 _cell_length_c 5.931 _cell_angle_alpha 90.003 _cell_angle_beta 89.999 _cell_angle_gamma 118.087 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3(OF)2 _chemical_formula_sum 'Mn6 O4 F4' _cell_volume 189.760 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 1.000 1.000 1.000 1.0 Mn Mn1 1 0.776 0.657 0.565 1.0 Mn Mn2 1 0.224 0.343 0.435 1.0 Mn Mn3 1 0.500 1.000 0.500 1.0 Mn Mn4 1 0.724 0.343 0.065 1.0 Mn Mn5 1 0.276 0.657 0.935 1.0 O O6 1 0.578 0.338 0.379 1.0 O O7 1 0.922 0.662 0.879 1.0 O O8 1 0.078 0.338 0.121 1.0 O O9 1 0.422 0.662 0.621 1.0 F F10 1 0.904 0.113 0.652 1.0 F F11 1 0.404 0.113 0.848 1.0 F F12 1 0.596 0.887 0.152 1.0 F F13 1 0.096 0.887 0.348 1.0 [/CIF]

YbCuSe2

P-3m1

trigonal

YbCuSe2 is Modderite-derived structured and crystallizes in the trigonal P-3m1 space group. Yb(1) is bonded to six equivalent Se(1) atoms to form distorted YbSe6 octahedra that share corners with twelve equivalent Cu(1)Se6 octahedra, edges with six equivalent Yb(1)Se6 octahedra, and faces with two equivalent Cu(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. Cu(1) is bonded to six equivalent Se(1) atoms to form distorted CuSe6 octahedra that share corners with twelve equivalent Yb(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and faces with two equivalent Yb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. Se(1) is bonded to three equivalent Yb(1) and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeYb3Cu3 pentagonal pyramids.

YbCuSe2 is Modderite-derived structured and crystallizes in the trigonal P-3m1 space group. Yb(1) is bonded to six equivalent Se(1) atoms to form distorted YbSe6 octahedra that share corners with twelve equivalent Cu(1)Se6 octahedra, edges with six equivalent Yb(1)Se6 octahedra, and faces with two equivalent Cu(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Yb(1)-Se(1) bond lengths are 2.91 Å. Cu(1) is bonded to six equivalent Se(1) atoms to form distorted CuSe6 octahedra that share corners with twelve equivalent Yb(1)Se6 octahedra, edges with six equivalent Cu(1)Se6 octahedra, and faces with two equivalent Yb(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cu(1)-Se(1) bond lengths are 2.63 Å. Se(1) is bonded to three equivalent Yb(1) and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeYb3Cu3 pentagonal pyramids.

[CIF] data_YbCuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.879 _cell_length_b 3.879 _cell_length_c 6.482 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCuSe2 _chemical_formula_sum 'Yb1 Cu1 Se2' _cell_volume 84.489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.500 1.0 Cu Cu1 1 0.000 0.000 0.000 1.0 Se Se2 1 0.333 0.667 0.213 1.0 Se Se3 1 0.667 0.333 0.787 1.0 [/CIF]

Rb2CaNb2(TeO6)2

C2/m

monoclinic

Rb2CaNb2(TeO6)2 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-55°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. In the second Te site, Te(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Rb(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Rb(1), one Ca(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Ca(1), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Nb(1), and one Te(1) atom.

Rb2CaNb2(TeO6)2 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. The Rb(1)-O(1) bond length is 2.78 Å. The Rb(1)-O(2) bond length is 2.88 Å. Both Rb(1)-O(3) bond lengths are 3.09 Å. Both Rb(1)-O(4) bond lengths are 2.92 Å. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. Both Ca(1)-O(2) bond lengths are 2.79 Å. All Ca(1)-O(3) bond lengths are 2.47 Å. Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-55°. Both Nb(1)-O(2) bond lengths are 1.99 Å. Both Nb(1)-O(3) bond lengths are 2.02 Å. Both Nb(1)-O(4) bond lengths are 2.02 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. Both Te(1)-O(1) bond lengths are 1.94 Å. All Te(1)-O(4) bond lengths are 1.96 Å. In the second Te site, Te(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. Both Te(2)-O(1) bond lengths are 2.20 Å. All Te(2)-O(3) bond lengths are 2.17 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Rb(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Rb(1), one Ca(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Ca(1), one Nb(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Nb(1), and one Te(1) atom.

[CIF] data_Rb2CaNb2(TeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.447 _cell_length_b 7.455 _cell_length_c 7.604 _cell_angle_alpha 90.000 _cell_angle_beta 60.727 _cell_angle_gamma 120.039 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CaNb2(TeO6)2 _chemical_formula_sum 'Rb2 Ca1 Nb2 Te2 O12' _cell_volume 301.575 _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 0.652 0.326 0.530 1.0 Rb Rb1 1 0.348 0.674 0.470 1.0 Ca Ca2 1 0.000 0.500 0.000 1.0 Nb Nb3 1 0.500 0.500 0.000 1.0 Nb Nb4 1 0.500 0.000 0.000 1.0 Te Te5 1 0.000 0.000 0.500 1.0 Te Te6 1 0.000 0.000 0.000 1.0 O O7 1 0.846 0.923 0.342 1.0 O O8 1 0.627 0.313 0.921 1.0 O O9 1 0.254 0.902 0.917 1.0 O O10 1 0.237 0.303 0.307 1.0 O O11 1 0.254 0.352 0.917 1.0 O O12 1 0.237 0.933 0.307 1.0 O O13 1 0.154 0.077 0.658 1.0 O O14 1 0.373 0.687 0.079 1.0 O O15 1 0.746 0.098 0.083 1.0 O O16 1 0.763 0.697 0.693 1.0 O O17 1 0.746 0.648 0.083 1.0 O O18 1 0.763 0.067 0.693 1.0 [/CIF]

TbFeSi

P4/nmm

tetragonal

TbFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Tb(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1) and five equivalent Si(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tb(1) and four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to five equivalent Tb(1) and four equivalent Fe(1) atoms.

TbFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Tb(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1) and five equivalent Si(1) atoms. All Tb(1)-Fe(1) bond lengths are 2.85 Å. There are four shorter (2.99 Å) and one longer (3.29 Å) Tb(1)-Si(1) bond length. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tb(1) and four equivalent Si(1) atoms. All Fe(1)-Si(1) bond lengths are 2.32 Å. Si(1) is bonded in a 9-coordinate geometry to five equivalent Tb(1) and four equivalent Fe(1) atoms.

[CIF] data_TbFeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.046 _cell_length_b 4.046 _cell_length_c 6.442 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbFeSi _chemical_formula_sum 'Tb2 Fe2 Si2' _cell_volume 105.442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.750 0.750 0.312 1.0 Tb Tb1 1 0.250 0.250 0.688 1.0 Fe Fe2 1 0.750 0.250 0.000 1.0 Fe Fe3 1 0.250 0.750 0.000 1.0 Si Si4 1 0.750 0.750 0.823 1.0 Si Si5 1 0.250 0.250 0.177 1.0 [/CIF]

Mo3Mn3B4

Amm2

orthorhombic

Mo3Mn3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), and four equivalent B(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Mn site, Mn(2) is bonded in a distorted hexagonal planar geometry to two equivalent B(2) and four equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), two equivalent Mn(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(3) atom.

Mo3Mn3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), and four equivalent B(3) atoms. All Mo(1)-Mn(1) bond lengths are 2.66 Å. Both Mo(1)-B(1) bond lengths are 2.34 Å. All Mo(1)-B(3) bond lengths are 2.34 Å. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. All Mo(2)-Mn(1) bond lengths are 2.63 Å. Both Mo(2)-B(1) bond lengths are 2.32 Å. Both Mo(2)-B(2) bond lengths are 2.34 Å. Both Mo(2)-B(3) bond lengths are 2.33 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(1), one B(2), and two equivalent B(3) atoms. The Mn(1)-B(1) bond length is 2.35 Å. The Mn(1)-B(2) bond length is 2.28 Å. There is one shorter (2.26 Å) and one longer (2.39 Å) Mn(1)-B(3) bond length. In the second Mn site, Mn(2) is bonded in a distorted hexagonal planar geometry to two equivalent B(2) and four equivalent B(3) atoms. Both Mn(2)-B(2) bond lengths are 2.30 Å. All Mn(2)-B(3) bond lengths are 2.27 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), two equivalent Mn(1), and one B(2) atom. The B(1)-B(2) bond length is 1.86 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(3) atom. The B(3)-B(3) bond length is 1.80 Å.

[CIF] data_Mn3B4Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.748 _cell_length_b 5.748 _cell_length_c 3.135 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.109 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3B4Mo3 _chemical_formula_sum 'Mn3 B4 Mo3' _cell_volume 103.594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.502 0.996 0.000 1.0 Mn Mn1 1 0.996 0.502 0.000 1.0 Mn Mn2 1 0.675 0.675 0.500 1.0 B B3 1 0.110 0.110 0.000 1.0 B B4 1 0.882 0.882 0.000 1.0 B B5 1 0.617 0.396 0.000 1.0 B B6 1 0.396 0.617 0.000 1.0 Mo Mo7 1 0.324 0.324 0.500 1.0 Mo Mo8 1 0.177 0.821 0.500 1.0 Mo Mo9 1 0.821 0.177 0.500 1.0 [/CIF]

Li5Mn2CoO8

P2/m

monoclinic

Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. In the third Li site, Li(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Co(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra, an edgeedge with one O(2)Li5Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li5Co octahedra, and edges with six equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Li(1)-O(1) bond length is 2.16 Å. The Li(1)-O(2) bond length is 2.38 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. Both Li(1)-O(4) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. The Li(2)-O(3) bond length is 2.15 Å. The Li(2)-O(4) bond length is 2.03 Å. Both Li(2)-O(1) bond lengths are 2.22 Å. Both Li(2)-O(2) bond lengths are 2.01 Å. In the third Li site, Li(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. Both Li(3)-O(4) bond lengths are 2.15 Å. All Li(3)-O(2) bond lengths are 2.09 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Mn(1)-O(3) bond lengths are 2.23 Å. All Mn(1)-O(1) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Mn(2)-O(1) bond lengths are 2.21 Å. All Mn(2)-O(3) bond lengths are 1.98 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Both Co(1)-O(2) bond lengths are 1.80 Å. All Co(1)-O(4) bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra, an edgeedge with one O(2)Li5Co octahedra, edges with two equivalent O(4)Li4Co2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li5Co octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li5Co octahedra, and edges with six equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with two equivalent O(2)Li5Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°.

[CIF] data_Li5Mn2CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.893 _cell_length_b 5.230 _cell_length_c 9.686 _cell_angle_alpha 80.823 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_volume 144.661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.740 0.261 1.0 Li Li1 1 0.500 0.260 0.739 1.0 Li Li2 1 0.000 0.239 0.263 1.0 Li Li3 1 0.000 0.761 0.737 1.0 Li Li4 1 0.000 0.500 0.500 1.0 Mn Mn5 1 0.000 0.000 0.000 1.0 Mn Mn6 1 0.500 0.500 0.000 1.0 Co Co7 1 0.500 0.000 0.500 1.0 O O8 1 0.500 0.101 0.117 1.0 O O9 1 0.500 0.683 0.605 1.0 O O10 1 0.000 0.598 0.120 1.0 O O11 1 0.000 0.110 0.610 1.0 O O12 1 0.500 0.317 0.395 1.0 O O13 1 0.500 0.899 0.883 1.0 O O14 1 0.000 0.890 0.390 1.0 O O15 1 0.000 0.402 0.880 1.0 [/CIF]

RbO2

I4/mmm

tetragonal

RbO2 crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a distorted q4 geometry to ten equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to five equivalent Rb(1) and one O(1) atom.

RbO2 crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a distorted q4 geometry to ten equivalent O(1) atoms. There are two shorter (2.78 Å) and eight longer (2.97 Å) Rb(1)-O(1) bond lengths. O(1) is bonded in a 6-coordinate geometry to five equivalent Rb(1) and one O(1) atom. The O(1)-O(1) bond length is 1.34 Å.

[CIF] data_RbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.088 _cell_length_b 4.088 _cell_length_c 4.504 _cell_angle_alpha 116.992 _cell_angle_beta 116.992 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbO2 _chemical_formula_sum 'Rb1 O2' _cell_volume 57.731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.000 0.000 1.0 O O1 1 0.403 0.403 0.806 1.0 O O2 1 0.597 0.597 0.194 1.0 [/CIF]

Ba2BiSbO6

P-1

triclinic

Ba2BiSbO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Bi(1) is bonded in a linear geometry to two equivalent O(1) atoms. Sb(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Bi(1), and one O(2) atom to form a mixture of distorted edge and corner-sharing OBa2BiO trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Sb(1), and one O(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Sb(1) atom.

Ba2BiSbO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. There is one shorter (2.74 Å) and one longer (2.77 Å) Ba(1)-O(1) bond length. There is one shorter (2.61 Å) and one longer (2.62 Å) Ba(1)-O(3) bond length. There are a spread of Ba(1)-O(2) bond distances ranging from 2.81-3.46 Å. Bi(1) is bonded in a linear geometry to two equivalent O(1) atoms. Both Bi(1)-O(1) bond lengths are 2.44 Å. Sb(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Sb(1)-O(2) bond lengths are 2.20 Å. Both Sb(1)-O(3) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Bi(1), and one O(2) atom to form a mixture of distorted edge and corner-sharing OBa2BiO trigonal pyramids. The O(1)-O(2) bond length is 1.49 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Sb(1), and one O(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Sb(1) atom.

[CIF] data_Ba2BiSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.483 _cell_length_b 6.200 _cell_length_c 6.467 _cell_angle_alpha 100.794 _cell_angle_beta 123.209 _cell_angle_gamma 62.780 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2BiSbO6 _chemical_formula_sum 'Ba2 Bi1 Sb1 O6' _cell_volume 252.112 _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 0.275 0.168 0.643 1.0 Ba Ba1 1 0.725 0.832 0.357 1.0 Bi Bi2 1 0.000 0.000 0.000 1.0 Sb Sb3 1 0.000 0.500 0.000 1.0 O O4 1 0.697 0.015 0.973 1.0 O O5 1 0.682 0.792 0.848 1.0 O O6 1 0.940 0.442 0.660 1.0 O O7 1 0.303 0.985 0.027 1.0 O O8 1 0.318 0.208 0.152 1.0 O O9 1 0.060 0.558 0.340 1.0 [/CIF]

V2Cr3Sb3O16

Cm

monoclinic

V2Cr3Sb3O16 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Cr site, Cr(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one Cr(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr(1) and one Sb(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Cr(1) and one Sb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Sb(2) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one Cr(1), and one Sb(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Cr(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Sb(2) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one V(2), one Cr(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Sb(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(2), one Cr(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent Sb(2) atoms.

V2Cr3Sb3O16 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The V(1)-O(2) bond length is 1.79 Å. The V(1)-O(8) bond length is 2.23 Å. Both V(1)-O(1) bond lengths are 2.03 Å. Both V(1)-O(6) bond lengths are 1.98 Å. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The V(2)-O(12) bond length is 2.14 Å. The V(2)-O(7) bond length is 1.86 Å. Both V(2)-O(11) bond lengths are 1.95 Å. Both V(2)-O(9) bond lengths are 2.05 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Cr(1)-O(11) bond length is 2.07 Å. The Cr(1)-O(2) bond length is 2.07 Å. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(4) bond length is 2.01 Å. The Cr(1)-O(6) bond length is 2.03 Å. The Cr(1)-O(7) bond length is 2.02 Å. In the second Cr site, Cr(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, and edges with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. The Cr(2)-O(10) bond length is 2.04 Å. The Cr(2)-O(5) bond length is 2.04 Å. Both Cr(2)-O(1) bond lengths are 2.06 Å. Both Cr(2)-O(9) bond lengths are 2.01 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Sb(1)-O(3) bond length is 2.00 Å. The Sb(1)-O(4) bond length is 1.98 Å. Both Sb(1)-O(11) bond lengths are 2.05 Å. Both Sb(1)-O(6) bond lengths are 2.05 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Sb(2)-O(1) bond length is 1.99 Å. The Sb(2)-O(10) bond length is 2.05 Å. The Sb(2)-O(12) bond length is 2.04 Å. The Sb(2)-O(5) bond length is 2.03 Å. The Sb(2)-O(8) bond length is 2.04 Å. The Sb(2)-O(9) bond length is 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one Cr(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr(1) and one Sb(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Cr(1) and one Sb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2) and two equivalent Sb(2) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one Cr(1), and one Sb(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Cr(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Sb(2) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one V(2), one Cr(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Sb(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(2), one Cr(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent Sb(2) atoms.

[CIF] data_V2Cr3Sb3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.087 _cell_length_b 6.087 _cell_length_c 9.060 _cell_angle_alpha 89.765 _cell_angle_beta 89.765 _cell_angle_gamma 60.348 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Cr3Sb3O16 _chemical_formula_sum 'V2 Cr3 Sb3 O16' _cell_volume 291.752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.350 0.350 0.475 1.0 V V1 1 0.672 0.672 1.000 1.0 Cr Cr2 1 0.162 0.664 0.205 1.0 Cr Cr3 1 0.664 0.162 0.205 1.0 Cr Cr4 1 0.830 0.830 0.709 1.0 Sb Sb5 1 0.167 0.167 0.212 1.0 Sb Sb6 1 0.334 0.830 0.712 1.0 Sb Sb7 1 0.830 0.334 0.712 1.0 O O8 1 0.173 0.664 0.602 1.0 O O9 1 0.474 0.474 0.340 1.0 O O10 1 0.330 0.330 0.099 1.0 O O11 1 0.999 0.999 0.309 1.0 O O12 1 0.998 0.998 0.821 1.0 O O13 1 0.664 0.173 0.602 1.0 O O14 1 0.051 0.476 0.345 1.0 O O15 1 0.476 0.051 0.345 1.0 O O16 1 0.826 0.826 0.101 1.0 O O17 1 0.168 0.168 0.602 1.0 O O18 1 0.525 0.947 0.840 1.0 O O19 1 0.947 0.525 0.840 1.0 O O20 1 0.664 0.664 0.594 1.0 O O21 1 0.347 0.830 0.100 1.0 O O22 1 0.520 0.520 0.845 1.0 O O23 1 0.830 0.347 0.100 1.0 [/CIF]

EuAg5

P6/mmm

hexagonal

EuAg5 crystallizes in the hexagonal P6/mmm space group. Eu(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ag(1) and twelve equivalent Ag(2) atoms. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 12-coordinate geometry to three equivalent Eu(1), three equivalent Ag(1), and six equivalent Ag(2) atoms. In the second Ag site, Ag(2) is bonded to four equivalent Eu(1), four equivalent Ag(1), and four equivalent Ag(2) atoms to form a mixture of edge, corner, and face-sharing AgEu4Ag8 cuboctahedra.

EuAg5 crystallizes in the hexagonal P6/mmm space group. Eu(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ag(1) and twelve equivalent Ag(2) atoms. All Eu(1)-Ag(1) bond lengths are 3.25 Å. All Eu(1)-Ag(2) bond lengths are 3.65 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 12-coordinate geometry to three equivalent Eu(1), three equivalent Ag(1), and six equivalent Ag(2) atoms. All Ag(1)-Ag(1) bond lengths are 3.25 Å. All Ag(1)-Ag(2) bond lengths are 2.83 Å. In the second Ag site, Ag(2) is bonded to four equivalent Eu(1), four equivalent Ag(1), and four equivalent Ag(2) atoms to form a mixture of edge, corner, and face-sharing AgEu4Ag8 cuboctahedra. All Ag(2)-Ag(2) bond lengths are 2.82 Å.

[CIF] data_EuAg5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.634 _cell_length_b 5.634 _cell_length_c 4.639 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuAg5 _chemical_formula_sum 'Eu1 Ag5' _cell_volume 127.527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.000 0.000 0.000 1.0 Ag Ag1 1 0.333 0.667 0.000 1.0 Ag Ag2 1 0.667 0.333 0.000 1.0 Ag Ag3 1 0.500 0.000 0.500 1.0 Ag Ag4 1 0.500 0.500 0.500 1.0 Ag Ag5 1 0.000 0.500 0.500 1.0 [/CIF]

NbPd2

Immm

orthorhombic

NbPd2 crystallizes in the orthorhombic Immm space group. Nb(1) is bonded to two equivalent Nb(1) and ten equivalent Pd(1) atoms to form distorted NbNb2Pd10 cuboctahedra that share corners with two equivalent Nb(1)Nb2Pd10 cuboctahedra, corners with ten equivalent Pd(1)Nb5Pd7 cuboctahedra, edges with twelve equivalent Nb(1)Nb2Pd10 cuboctahedra, edges with twelve equivalent Pd(1)Nb5Pd7 cuboctahedra, faces with four equivalent Nb(1)Nb2Pd10 cuboctahedra, and faces with fourteen equivalent Pd(1)Nb5Pd7 cuboctahedra. Pd(1) is bonded to five equivalent Nb(1) and seven equivalent Pd(1) atoms to form distorted PdNb5Pd7 cuboctahedra that share corners with five equivalent Nb(1)Nb2Pd10 cuboctahedra, corners with seven equivalent Pd(1)Nb5Pd7 cuboctahedra, edges with six equivalent Nb(1)Nb2Pd10 cuboctahedra, edges with eighteen equivalent Pd(1)Nb5Pd7 cuboctahedra, faces with seven equivalent Nb(1)Nb2Pd10 cuboctahedra, and faces with eleven equivalent Pd(1)Nb5Pd7 cuboctahedra.

NbPd2 crystallizes in the orthorhombic Immm space group. Nb(1) is bonded to two equivalent Nb(1) and ten equivalent Pd(1) atoms to form distorted NbNb2Pd10 cuboctahedra that share corners with two equivalent Nb(1)Nb2Pd10 cuboctahedra, corners with ten equivalent Pd(1)Nb5Pd7 cuboctahedra, edges with twelve equivalent Nb(1)Nb2Pd10 cuboctahedra, edges with twelve equivalent Pd(1)Nb5Pd7 cuboctahedra, faces with four equivalent Nb(1)Nb2Pd10 cuboctahedra, and faces with fourteen equivalent Pd(1)Nb5Pd7 cuboctahedra. Both Nb(1)-Nb(1) bond lengths are 2.84 Å. All Nb(1)-Pd(1) bond lengths are 2.81 Å. Pd(1) is bonded to five equivalent Nb(1) and seven equivalent Pd(1) atoms to form distorted PdNb5Pd7 cuboctahedra that share corners with five equivalent Nb(1)Nb2Pd10 cuboctahedra, corners with seven equivalent Pd(1)Nb5Pd7 cuboctahedra, edges with six equivalent Nb(1)Nb2Pd10 cuboctahedra, edges with eighteen equivalent Pd(1)Nb5Pd7 cuboctahedra, faces with seven equivalent Nb(1)Nb2Pd10 cuboctahedra, and faces with eleven equivalent Pd(1)Nb5Pd7 cuboctahedra. There are five shorter (2.81 Å) and two longer (2.84 Å) Pd(1)-Pd(1) bond lengths.

[CIF] data_NbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.835 _cell_length_b 3.945 _cell_length_c 4.869 _cell_angle_alpha 113.893 _cell_angle_beta 106.925 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPd2 _chemical_formula_sum 'Nb1 Pd2' _cell_volume 47.201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.000 0.000 1.0 Pd Pd1 1 0.667 0.667 0.333 1.0 Pd Pd2 1 0.333 0.333 0.667 1.0 [/CIF]

MgNb2(GaO4)2

C2

monoclinic

MgNb2(GaO4)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. Ga(1) is bonded to one O(1), one O(2), one O(4), and three equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Nb(1), and one Ga(1) atom to form OMg2NbGa tetrahedra that share corners with four equivalent O(1)Mg2NbGa tetrahedra, corners with four equivalent O(3)NbGa3 trigonal pyramids, and an edgeedge with one O(1)Mg2NbGa tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Ga(1) atom. In the third O site, O(3) is bonded to one Nb(1) and three equivalent Ga(1) atoms to form distorted ONbGa3 trigonal pyramids that share corners with four equivalent O(1)Mg2NbGa tetrahedra, corners with two equivalent O(3)NbGa3 trigonal pyramids, and edges with two equivalent O(3)NbGa3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Ga(1) atom.

MgNb2(GaO4)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Mg(1)-O(1) bond lengths. Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. The Nb(1)-O(1) bond length is 2.10 Å. The Nb(1)-O(3) bond length is 2.26 Å. There is one shorter (2.06 Å) and one longer (2.12 Å) Nb(1)-O(2) bond length. Both Nb(1)-O(4) bond lengths are 1.98 Å. Ga(1) is bonded to one O(1), one O(2), one O(4), and three equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. The Ga(1)-O(1) bond length is 1.93 Å. The Ga(1)-O(2) bond length is 2.03 Å. The Ga(1)-O(4) bond length is 2.12 Å. There are two shorter (1.94 Å) and one longer (2.20 Å) Ga(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Nb(1), and one Ga(1) atom to form OMg2NbGa tetrahedra that share corners with four equivalent O(1)Mg2NbGa tetrahedra, corners with four equivalent O(3)NbGa3 trigonal pyramids, and an edgeedge with one O(1)Mg2NbGa tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Ga(1) atom. In the third O site, O(3) is bonded to one Nb(1) and three equivalent Ga(1) atoms to form distorted ONbGa3 trigonal pyramids that share corners with four equivalent O(1)Mg2NbGa tetrahedra, corners with two equivalent O(3)NbGa3 trigonal pyramids, and edges with two equivalent O(3)NbGa3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Ga(1) atom.

[CIF] data_MgNb2(GaO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.694 _cell_length_b 6.884 _cell_length_c 6.812 _cell_angle_alpha 109.388 _cell_angle_beta 90.000 _cell_angle_gamma 105.563 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNb2(GaO4)2 _chemical_formula_sum 'Mg1 Nb2 Ga2 O8' _cell_volume 156.668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.500 1.0 Nb Nb1 1 0.107 0.219 0.215 1.0 Nb Nb2 1 0.889 0.781 0.785 1.0 Ga Ga3 1 0.188 0.379 0.805 1.0 Ga Ga4 1 0.809 0.621 0.195 1.0 O O5 1 0.900 0.803 0.485 1.0 O O6 1 0.097 0.197 0.515 1.0 O O7 1 0.942 0.889 0.116 1.0 O O8 1 0.053 0.111 0.884 1.0 O O9 1 0.263 0.530 0.147 1.0 O O10 1 0.733 0.470 0.853 1.0 O O11 1 0.332 0.668 0.736 1.0 O O12 1 0.664 0.332 0.264 1.0 [/CIF]

PrOs4Sb12

Im-3

cubic

PrOs4Sb12 crystallizes in the cubic Im-3 space group. Pr(1) is bonded to twelve equivalent Sb(1) atoms to form PrSb12 cuboctahedra that share faces with eight equivalent Os(1)Sb6 octahedra. Os(1) is bonded to six equivalent Sb(1) atoms to form OsSb6 octahedra that share corners with six equivalent Os(1)Sb6 octahedra and faces with two equivalent Pr(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. Sb(1) is bonded in a 5-coordinate geometry to one Pr(1), two equivalent Os(1), and two equivalent Sb(1) atoms.

PrOs4Sb12 crystallizes in the cubic Im-3 space group. Pr(1) is bonded to twelve equivalent Sb(1) atoms to form PrSb12 cuboctahedra that share faces with eight equivalent Os(1)Sb6 octahedra. All Pr(1)-Sb(1) bond lengths are 3.51 Å. Os(1) is bonded to six equivalent Sb(1) atoms to form OsSb6 octahedra that share corners with six equivalent Os(1)Sb6 octahedra and faces with two equivalent Pr(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Os(1)-Sb(1) bond lengths are 2.64 Å. Sb(1) is bonded in a 5-coordinate geometry to one Pr(1), two equivalent Os(1), and two equivalent Sb(1) atoms. There is one shorter (2.94 Å) and one longer (3.00 Å) Sb(1)-Sb(1) bond length.

[CIF] data_Pr(Sb3Os)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.112 _cell_length_b 8.112 _cell_length_c 8.112 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(Sb3Os)4 _chemical_formula_sum 'Pr1 Sb12 Os4' _cell_volume 410.913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.000 0.000 0.000 1.0 Sb Sb1 1 0.503 0.843 0.660 1.0 Sb Sb2 1 0.183 0.843 0.340 1.0 Sb Sb3 1 0.817 0.157 0.660 1.0 Sb Sb4 1 0.157 0.340 0.497 1.0 Sb Sb5 1 0.340 0.497 0.157 1.0 Sb Sb6 1 0.497 0.157 0.340 1.0 Sb Sb7 1 0.157 0.660 0.817 1.0 Sb Sb8 1 0.340 0.183 0.843 1.0 Sb Sb9 1 0.843 0.660 0.503 1.0 Sb Sb10 1 0.660 0.817 0.157 1.0 Sb Sb11 1 0.843 0.340 0.183 1.0 Sb Sb12 1 0.660 0.503 0.843 1.0 Os Os13 1 0.000 0.000 0.500 1.0 Os Os14 1 0.000 0.500 0.000 1.0 Os Os15 1 0.500 0.500 0.500 1.0 Os Os16 1 0.500 0.000 0.000 1.0 [/CIF]

Li3V4O11F

P1

triclinic

Li3V4O11F crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(5), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(8), one O(9), and one F(1) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(5), one O(6), and one O(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(4), one O(7), one O(9), and one F(1) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(3), one O(5), one O(6), and one O(8) atom. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(7), one O(9), and one F(1) atom. In the fourth V site, V(4) is bonded in a distorted octahedral geometry to one O(10), one O(11), one O(3), one O(5), one O(6), and one O(8) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one V(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(4) atom. F(1) is bonded in a T-shaped geometry to one Li(2), one V(1), and one V(3) atom.

Li3V4O11F crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(5), one O(6), and one O(7) atom. The Li(1)-O(10) bond length is 2.05 Å. The Li(1)-O(4) bond length is 2.16 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(6) bond length is 1.99 Å. The Li(1)-O(7) bond length is 2.12 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(8), one O(9), and one F(1) atom. The Li(2)-O(1) bond length is 2.24 Å. The Li(2)-O(11) bond length is 2.02 Å. The Li(2)-O(3) bond length is 1.99 Å. The Li(2)-O(8) bond length is 2.24 Å. The Li(2)-O(9) bond length is 2.47 Å. The Li(2)-F(1) bond length is 2.37 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(5), one O(6), and one O(7) atom. The Li(3)-O(10) bond length is 2.02 Å. The Li(3)-O(4) bond length is 2.09 Å. The Li(3)-O(5) bond length is 2.11 Å. The Li(3)-O(6) bond length is 1.92 Å. The Li(3)-O(7) bond length is 2.41 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(4), one O(7), one O(9), and one F(1) atom. The V(1)-O(1) bond length is 2.01 Å. The V(1)-O(2) bond length is 2.05 Å. The V(1)-O(4) bond length is 1.84 Å. The V(1)-O(7) bond length is 1.67 Å. The V(1)-O(9) bond length is 1.82 Å. The V(1)-F(1) bond length is 2.15 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(3), one O(5), one O(6), and one O(8) atom. The V(2)-O(10) bond length is 2.08 Å. The V(2)-O(11) bond length is 1.76 Å. The V(2)-O(3) bond length is 1.77 Å. The V(2)-O(5) bond length is 2.24 Å. The V(2)-O(6) bond length is 2.07 Å. The V(2)-O(8) bond length is 1.75 Å. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(7), one O(9), and one F(1) atom. The V(3)-O(1) bond length is 1.73 Å. The V(3)-O(2) bond length is 1.73 Å. The V(3)-O(4) bond length is 1.94 Å. The V(3)-O(7) bond length is 2.41 Å. The V(3)-O(9) bond length is 1.86 Å. The V(3)-F(1) bond length is 2.02 Å. In the fourth V site, V(4) is bonded in a distorted octahedral geometry to one O(10), one O(11), one O(3), one O(5), one O(6), and one O(8) atom. The V(4)-O(10) bond length is 1.81 Å. The V(4)-O(11) bond length is 2.05 Å. The V(4)-O(3) bond length is 2.01 Å. The V(4)-O(5) bond length is 1.76 Å. The V(4)-O(6) bond length is 1.81 Å. The V(4)-O(8) bond length is 2.05 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(2), and one V(4) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one V(1), and one V(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one V(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one V(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(4) atom. F(1) is bonded in a T-shaped geometry to one Li(2), one V(1), and one V(3) atom.

[CIF] data_Li3V4O11F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.991 _cell_length_b 4.991 _cell_length_c 10.018 _cell_angle_alpha 90.506 _cell_angle_beta 97.979 _cell_angle_gamma 117.467 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3V4O11F _chemical_formula_sum 'Li3 V4 O11 F1' _cell_volume 218.528 _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 0.457 0.492 0.983 1.0 Li Li1 1 0.777 0.898 0.524 1.0 Li Li2 1 0.127 0.902 0.975 1.0 V V3 1 0.558 0.115 0.235 1.0 V V4 1 0.752 0.492 0.723 1.0 V V5 1 0.193 0.467 0.264 1.0 V V6 1 0.428 0.840 0.776 1.0 O O7 1 0.947 0.201 0.358 1.0 O O8 1 0.892 0.460 0.152 1.0 O O9 1 0.676 0.135 0.651 1.0 O O10 1 0.273 0.214 0.144 1.0 O O11 1 0.475 0.170 0.864 1.0 O O12 1 0.734 0.781 0.867 1.0 O O13 1 0.511 0.838 0.125 1.0 O O14 1 0.450 0.544 0.640 1.0 O O15 1 0.347 0.849 0.353 1.0 O O16 1 0.134 0.568 0.863 1.0 O O17 1 0.044 0.759 0.642 1.0 F F18 1 0.583 0.481 0.360 1.0 [/CIF]

N2SbBr6

Fm-3m

cubic

N2SbBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four SbBr6 clusters. In each SbBr6 cluster, Sb(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. Br(1) is bonded in a single-bond geometry to one Sb(1) atom.

N2SbBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia atoms and four SbBr6 clusters. In each SbBr6 cluster, Sb(1) is bonded in an octahedral geometry to six equivalent Br(1) atoms. All Sb(1)-Br(1) bond lengths are 2.59 Å. Br(1) is bonded in a single-bond geometry to one Sb(1) atom.

[CIF] data_Sb(Br3N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.637 _cell_length_b 7.637 _cell_length_c 7.637 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb(Br3N)2 _chemical_formula_sum 'Sb1 Br6 N2' _cell_volume 315.012 _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 Sb Sb0 1 0.000 0.000 0.000 1.0 Br Br1 1 0.760 0.240 0.240 1.0 Br Br2 1 0.240 0.760 0.760 1.0 Br Br3 1 0.240 0.760 0.240 1.0 Br Br4 1 0.760 0.240 0.760 1.0 Br Br5 1 0.240 0.240 0.760 1.0 Br Br6 1 0.760 0.760 0.240 1.0 N N7 1 0.250 0.250 0.250 1.0 N N8 1 0.750 0.750 0.750 1.0 [/CIF]

CaZnSn

P6_3mc

hexagonal

CaZnSn crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent Zn(1) and six equivalent Sn(1) atoms. Zn(1) is bonded in a 10-coordinate geometry to six equivalent Ca(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Ca(1) and four equivalent Zn(1) atoms.

CaZnSn crystallizes in the hexagonal P6_3mc space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent Zn(1) and six equivalent Sn(1) atoms. There are three shorter (3.04 Å) and three longer (3.58 Å) Ca(1)-Zn(1) bond lengths. There are three shorter (3.16 Å) and three longer (3.42 Å) Ca(1)-Sn(1) bond lengths. Zn(1) is bonded in a 10-coordinate geometry to six equivalent Ca(1) and four equivalent Sn(1) atoms. There are three shorter (2.77 Å) and one longer (3.09 Å) Zn(1)-Sn(1) bond length. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Ca(1) and four equivalent Zn(1) atoms.

[CIF] data_CaZnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.651 _cell_length_b 4.651 _cell_length_c 7.578 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnSn _chemical_formula_sum 'Ca2 Zn2 Sn2' _cell_volume 141.987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.245 1.0 Ca Ca1 1 0.000 0.000 0.745 1.0 Zn Zn2 1 0.333 0.667 0.057 1.0 Zn Zn3 1 0.667 0.333 0.557 1.0 Sn Sn4 1 0.333 0.667 0.464 1.0 Sn Sn5 1 0.667 0.333 0.964 1.0 [/CIF]

URh2Ge2

P4mm

tetragonal

URh2Ge2 crystallizes in the tetragonal P4mm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 6-coordinate geometry to one Rh(1), one Rh(2), and four equivalent Rh(3) atoms. In the second U site, U(2) is bonded in a 10-coordinate geometry to four equivalent Rh(3), one Ge(2), one Ge(3), and four equivalent Ge(1) atoms. There are three inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a distorted single-bond geometry to one U(1), four equivalent Rh(3), and four equivalent Ge(1) atoms. In the second Rh site, Rh(2) is bonded in a distorted single-bond geometry to one U(1) and four equivalent Ge(1) atoms. In the third Rh site, Rh(3) is bonded in a 9-coordinate geometry to two equivalent U(1), two equivalent U(2), two equivalent Rh(1), one Ge(1), and two equivalent Ge(2) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent U(2), one Rh(3), two equivalent Rh(1), two equivalent Rh(2), and two equivalent Ge(3) atoms. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to one U(2), four equivalent Rh(3), and one Ge(3) atom. In the third Ge site, Ge(3) is bonded in a 6-coordinate geometry to one U(2), one Ge(2), and four equivalent Ge(1) atoms.

URh2Ge2 crystallizes in the tetragonal P4mm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 6-coordinate geometry to one Rh(1), one Rh(2), and four equivalent Rh(3) atoms. The U(1)-Rh(1) bond length is 2.56 Å. The U(1)-Rh(2) bond length is 2.25 Å. All U(1)-Rh(3) bond lengths are 2.91 Å. In the second U site, U(2) is bonded in a 10-coordinate geometry to four equivalent Rh(3), one Ge(2), one Ge(3), and four equivalent Ge(1) atoms. All U(2)-Rh(3) bond lengths are 2.82 Å. The U(2)-Ge(2) bond length is 2.66 Å. The U(2)-Ge(3) bond length is 2.64 Å. All U(2)-Ge(1) bond lengths are 2.88 Å. There are three inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a distorted single-bond geometry to one U(1), four equivalent Rh(3), and four equivalent Ge(1) atoms. All Rh(1)-Rh(3) bond lengths are 2.75 Å. All Rh(1)-Ge(1) bond lengths are 2.96 Å. In the second Rh site, Rh(2) is bonded in a distorted single-bond geometry to one U(1) and four equivalent Ge(1) atoms. All Rh(2)-Ge(1) bond lengths are 2.81 Å. In the third Rh site, Rh(3) is bonded in a 9-coordinate geometry to two equivalent U(1), two equivalent U(2), two equivalent Rh(1), one Ge(1), and two equivalent Ge(2) atoms. The Rh(3)-Ge(1) bond length is 2.66 Å. Both Rh(3)-Ge(2) bond lengths are 2.87 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to two equivalent U(2), one Rh(3), two equivalent Rh(1), two equivalent Rh(2), and two equivalent Ge(3) atoms. Both Ge(1)-Ge(3) bond lengths are 2.80 Å. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to one U(2), four equivalent Rh(3), and one Ge(3) atom. The Ge(2)-Ge(3) bond length is 2.32 Å. In the third Ge site, Ge(3) is bonded in a 6-coordinate geometry to one U(2), one Ge(2), and four equivalent Ge(1) atoms.

[CIF] data_U(GeRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.031 _cell_length_b 5.031 _cell_length_c 7.613 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(GeRh)2 _chemical_formula_sum 'U2 Ge4 Rh4' _cell_volume 192.722 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.000 0.907 1.0 U U1 1 0.500 0.500 0.550 1.0 Ge Ge2 1 0.500 0.000 0.367 1.0 Ge Ge3 1 0.000 0.500 0.367 1.0 Ge Ge4 1 0.500 0.500 0.899 1.0 Ge Ge5 1 0.500 0.500 0.204 1.0 Rh Rh6 1 0.000 0.000 0.571 1.0 Rh Rh7 1 0.000 0.000 0.203 1.0 Rh Rh8 1 0.500 0.000 0.716 1.0 Rh Rh9 1 0.000 0.500 0.716 1.0 [/CIF]

N2S3S2O2F

C2/c

monoclinic

N2S3S2O2F is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight fluoro-hydroxy-oxo-sulfanylidene-lambda6-sulfane molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one S(2) and one S(5) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one S(2) and one S(3) atom. There are three inequivalent S sites. In the first S site, S(2) is bonded in a water-like geometry to one N(1) and one N(2) atom. In the second S site, S(3) is bonded in a single-bond geometry to one N(2) atom. In the third S site, S(5) is bonded in a single-bond geometry to one N(1) atom.

N2S3S2O2F is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight fluoro-hydroxy-oxo-sulfanylidene-lambda6-sulfane molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one S(2) and one S(5) atom. The N(1)-S(2) bond length is 1.59 Å. The N(1)-S(5) bond length is 1.60 Å. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one S(2) and one S(3) atom. The N(2)-S(2) bond length is 1.58 Å. The N(2)-S(3) bond length is 1.59 Å. There are three inequivalent S sites. In the first S site, S(2) is bonded in a water-like geometry to one N(1) and one N(2) atom. In the second S site, S(3) is bonded in a single-bond geometry to one N(2) atom. In the third S site, S(5) is bonded in a single-bond geometry to one N(1) atom.

[CIF] data_S5N2O2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.178 _cell_length_b 8.178 _cell_length_c 12.444 _cell_angle_alpha 79.548 _cell_angle_beta 79.548 _cell_angle_gamma 83.211 _symmetry_Int_Tables_number 1 _chemical_formula_structural S5N2O2F _chemical_formula_sum 'S20 N8 O8 F4' _cell_volume 801.700 _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 S S0 1 0.596 0.891 0.691 1.0 S S1 1 0.109 0.404 0.809 1.0 S S2 1 0.404 0.109 0.309 1.0 S S3 1 0.891 0.596 0.191 1.0 S S4 1 0.307 0.715 0.538 1.0 S S5 1 0.285 0.693 0.962 1.0 S S6 1 0.693 0.285 0.462 1.0 S S7 1 0.715 0.307 0.038 1.0 S S8 1 0.990 0.731 0.485 1.0 S S9 1 0.269 0.010 0.015 1.0 S S10 1 0.010 0.269 0.515 1.0 S S11 1 0.731 0.990 0.985 1.0 S S12 1 0.396 0.033 0.665 1.0 S S13 1 0.967 0.604 0.835 1.0 S S14 1 0.604 0.967 0.335 1.0 S S15 1 0.033 0.396 0.165 1.0 S S16 1 0.178 0.561 0.393 1.0 S S17 1 0.439 0.822 0.107 1.0 S S18 1 0.822 0.439 0.607 1.0 S S19 1 0.561 0.178 0.893 1.0 N N20 1 0.330 0.595 0.449 1.0 N N21 1 0.405 0.670 0.051 1.0 N N22 1 0.670 0.405 0.551 1.0 N N23 1 0.595 0.330 0.949 1.0 N N24 1 0.117 0.787 0.552 1.0 N N25 1 0.213 0.883 0.948 1.0 N N26 1 0.883 0.213 0.448 1.0 N N27 1 0.787 0.117 0.052 1.0 O O28 1 0.594 0.717 0.681 1.0 O O29 1 0.283 0.406 0.819 1.0 O O30 1 0.406 0.283 0.319 1.0 O O31 1 0.717 0.594 0.181 1.0 O O32 1 0.752 0.966 0.653 1.0 O O33 1 0.034 0.248 0.847 1.0 O O34 1 0.248 0.034 0.347 1.0 O O35 1 0.966 0.752 0.153 1.0 F F36 1 0.586 0.871 0.835 1.0 F F37 1 0.129 0.414 0.665 1.0 F F38 1 0.414 0.129 0.165 1.0 F F39 1 0.871 0.586 0.335 1.0 [/CIF]

Zr3Al

P6_3/mmc

hexagonal

Zr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to eight equivalent Zr(1) and four equivalent Al(1) atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent Al(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Zr8Al4 cuboctahedra, edges with six equivalent Al(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, faces with four equivalent Al(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Zr8Al4 cuboctahedra. Al(1) is bonded to twelve equivalent Zr(1) atoms to form AlZr12 cuboctahedra that share corners with six equivalent Al(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, edges with eighteen equivalent Zr(1)Zr8Al4 cuboctahedra, faces with eight equivalent Al(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Al4 cuboctahedra.

Zr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to eight equivalent Zr(1) and four equivalent Al(1) atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent Al(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Zr8Al4 cuboctahedra, edges with six equivalent Al(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, faces with four equivalent Al(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Zr8Al4 cuboctahedra. There are a spread of Zr(1)-Zr(1) bond distances ranging from 3.00-3.20 Å. There are two shorter (3.07 Å) and two longer (3.10 Å) Zr(1)-Al(1) bond lengths. Al(1) is bonded to twelve equivalent Zr(1) atoms to form AlZr12 cuboctahedra that share corners with six equivalent Al(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Zr8Al4 cuboctahedra, edges with eighteen equivalent Zr(1)Zr8Al4 cuboctahedra, faces with eight equivalent Al(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Al4 cuboctahedra.

[CIF] data_Zr3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.201 _cell_length_b 6.201 _cell_length_c 5.063 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al _chemical_formula_sum 'Zr6 Al2' _cell_volume 168.610 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.172 0.344 0.250 1.0 Zr Zr1 1 0.656 0.828 0.250 1.0 Zr Zr2 1 0.172 0.828 0.250 1.0 Zr Zr3 1 0.828 0.656 0.750 1.0 Zr Zr4 1 0.344 0.172 0.750 1.0 Zr Zr5 1 0.828 0.172 0.750 1.0 Al Al6 1 0.333 0.667 0.750 1.0 Al Al7 1 0.667 0.333 0.250 1.0 [/CIF]

ReO3Cl

P2_1/c

monoclinic

ReO3Cl is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReO3Cl clusters. Re(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one Cl(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Re(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Re(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Re(1) atom. Cl(1) is bonded in a single-bond geometry to one Re(1) atom.

ReO3Cl is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReO3Cl clusters. Re(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one Cl(1) atom. The Re(1)-O(1) bond length is 1.71 Å. The Re(1)-O(2) bond length is 1.71 Å. The Re(1)-O(3) bond length is 1.71 Å. The Re(1)-Cl(1) bond length is 2.22 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Re(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Re(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Re(1) atom. Cl(1) is bonded in a single-bond geometry to one Re(1) atom.

[CIF] data_ReClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.048 _cell_length_b 5.590 _cell_length_c 9.017 _cell_angle_alpha 57.030 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReClO3 _chemical_formula_sum 'Re4 Cl4 O12' _cell_volume 382.570 _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 Re Re0 1 0.273 0.424 0.771 1.0 Re Re1 1 0.773 0.576 0.729 1.0 Re Re2 1 0.727 0.576 0.229 1.0 Re Re3 1 0.227 0.424 0.271 1.0 Cl Cl4 1 0.426 0.151 0.733 1.0 Cl Cl5 1 0.926 0.849 0.767 1.0 Cl Cl6 1 0.574 0.849 0.267 1.0 Cl Cl7 1 0.074 0.151 0.233 1.0 O O8 1 0.328 0.427 0.952 1.0 O O9 1 0.828 0.573 0.548 1.0 O O10 1 0.672 0.573 0.048 1.0 O O11 1 0.172 0.427 0.452 1.0 O O12 1 0.095 0.300 0.810 1.0 O O13 1 0.595 0.700 0.690 1.0 O O14 1 0.905 0.700 0.190 1.0 O O15 1 0.405 0.300 0.310 1.0 O O16 1 0.270 0.771 0.595 1.0 O O17 1 0.770 0.229 0.905 1.0 O O18 1 0.730 0.229 0.405 1.0 O O19 1 0.230 0.771 0.095 1.0 [/CIF]

Ba3YRu2O9

P6_3/mmc

hexagonal

Ba3YRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Y(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Y(1)O6 octahedra, and faces with six equivalent Ru(1)O6 octahedra. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Y(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Y(1), and one Ru(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ru(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°.

Ba3YRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Y(1)O6 octahedra, and faces with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(1)-O(2) bond lengths are 2.91 Å. There are six shorter (2.98 Å) and three longer (3.13 Å) Ba(1)-O(1) bond lengths. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Y(1)O6 octahedra, and faces with six equivalent Ru(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 2.98 Å. All Ba(2)-O(2) bond lengths are 2.98 Å. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y(1)-O(1) bond lengths are 2.23 Å. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form RuO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Y(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ru(1)-O(1) bond lengths are 1.97 Å. All Ru(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Y(1), and one Ru(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ru(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°.

[CIF] data_Ba3YRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.962 _cell_length_b 5.962 _cell_length_c 14.617 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3YRu2O9 _chemical_formula_sum 'Ba6 Y2 Ru4 O18' _cell_volume 449.988 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.333 0.667 0.595 1.0 Ba Ba1 1 0.667 0.333 0.095 1.0 Ba Ba2 1 0.667 0.333 0.405 1.0 Ba Ba3 1 0.333 0.667 0.905 1.0 Ba Ba4 1 0.000 0.000 0.750 1.0 Ba Ba5 1 0.000 0.000 0.250 1.0 Y Y6 1 0.000 0.000 0.000 1.0 Y Y7 1 0.000 0.000 0.500 1.0 Ru Ru8 1 0.667 0.333 0.664 1.0 Ru Ru9 1 0.333 0.667 0.164 1.0 Ru Ru10 1 0.667 0.333 0.836 1.0 Ru Ru11 1 0.333 0.667 0.336 1.0 O O12 1 0.176 0.824 0.088 1.0 O O13 1 0.176 0.352 0.088 1.0 O O14 1 0.648 0.824 0.088 1.0 O O15 1 0.352 0.176 0.588 1.0 O O16 1 0.824 0.648 0.912 1.0 O O17 1 0.824 0.176 0.588 1.0 O O18 1 0.824 0.648 0.588 1.0 O O19 1 0.176 0.824 0.412 1.0 O O20 1 0.648 0.824 0.412 1.0 O O21 1 0.352 0.176 0.912 1.0 O O22 1 0.824 0.176 0.912 1.0 O O23 1 0.176 0.352 0.412 1.0 O O24 1 0.490 0.980 0.250 1.0 O O25 1 0.510 0.490 0.750 1.0 O O26 1 0.980 0.490 0.750 1.0 O O27 1 0.020 0.510 0.250 1.0 O O28 1 0.490 0.510 0.250 1.0 O O29 1 0.510 0.020 0.750 1.0 [/CIF]

Na2ZrS3

C2/m

monoclinic

Na2ZrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Na(2)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with three equivalent Na(1)S6 octahedra, edges with three equivalent Na(3)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Na site, Na(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Na(3)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with six equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the third Na site, Na(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Na(2)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and edges with six equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Na(3)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, edges with three equivalent Na(2)S6 octahedra, edges with three equivalent Zr(1)S6 octahedra, and edges with four equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second S site, S(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.

Na2ZrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Na(2)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with three equivalent Na(1)S6 octahedra, edges with three equivalent Na(3)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Na(1)-S(1) bond lengths are 2.88 Å. There are two shorter (2.78 Å) and two longer (2.96 Å) Na(1)-S(2) bond lengths. In the second Na site, Na(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Na(3)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with six equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both Na(2)-S(1) bond lengths are 2.81 Å. All Na(2)-S(2) bond lengths are 2.81 Å. In the third Na site, Na(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Na(2)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and edges with six equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Na(3)-S(1) bond lengths are 2.74 Å. All Na(3)-S(2) bond lengths are 2.94 Å. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Na(3)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, edges with three equivalent Na(2)S6 octahedra, edges with three equivalent Zr(1)S6 octahedra, and edges with four equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Both Zr(1)-S(1) bond lengths are 2.60 Å. There are two shorter (2.57 Å) and two longer (2.58 Å) Zr(1)-S(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second S site, S(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°.

[CIF] data_Na2ZrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.657 _cell_length_b 6.657 _cell_length_c 6.922 _cell_angle_alpha 80.683 _cell_angle_beta 80.683 _cell_angle_gamma 120.044 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZrS3 _chemical_formula_sum 'Na4 Zr2 S6' _cell_volume 251.249 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.659 0.341 0.500 1.0 Na Na1 1 0.341 0.659 0.500 1.0 Na Na2 1 0.500 0.500 0.000 1.0 Na Na3 1 0.000 0.000 0.500 1.0 Zr Zr4 1 0.832 0.168 0.000 1.0 Zr Zr5 1 0.168 0.832 0.000 1.0 S S6 1 0.785 0.785 0.223 1.0 S S7 1 0.215 0.215 0.777 1.0 S S8 1 0.425 0.064 0.223 1.0 S S9 1 0.575 0.936 0.777 1.0 S S10 1 0.936 0.575 0.777 1.0 S S11 1 0.064 0.425 0.223 1.0 [/CIF]

Na4NbGa(SiO4)3

R3c

trigonal

Na4NbGa(SiO4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Ga(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form GaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-36°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Na(2), two equivalent Na(1), one Ga(1), and one Si(1) atom to form distorted ONa3GaSi trigonal bipyramids that share corners with six equivalent O(4)Na3NbSi trigonal bipyramids, an edgeedge with one O(4)Na3NbSi trigonal bipyramid, and faces with two equivalent O(3)Na3GaSi trigonal bipyramids. In the second O site, O(4) is bonded to one Na(2), two equivalent Na(1), one Nb(1), and one Si(1) atom to form distorted ONa3NbSi trigonal bipyramids that share corners with six equivalent O(3)Na3GaSi trigonal bipyramids, an edgeedge with one O(3)Na3GaSi trigonal bipyramid, and faces with two equivalent O(4)Na3NbSi trigonal bipyramids. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Ga(1), and one Si(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Nb(1), and one Si(1) atom.

Na4NbGa(SiO4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There is one shorter (2.56 Å) and one longer (2.91 Å) Na(1)-O(1) bond length. There is one shorter (2.77 Å) and one longer (2.93 Å) Na(1)-O(2) bond length. There is one shorter (2.40 Å) and one longer (2.47 Å) Na(1)-O(3) bond length. There is one shorter (2.51 Å) and one longer (2.61 Å) Na(1)-O(4) bond length. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. All Na(2)-O(3) bond lengths are 2.45 Å. All Na(2)-O(4) bond lengths are 2.62 Å. Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. All Nb(1)-O(2) bond lengths are 1.96 Å. All Nb(1)-O(4) bond lengths are 2.05 Å. Ga(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form GaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. All Ga(1)-O(1) bond lengths are 1.95 Å. All Ga(1)-O(3) bond lengths are 2.08 Å. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-36°. The Si(1)-O(1) bond length is 1.62 Å. The Si(1)-O(2) bond length is 1.68 Å. The Si(1)-O(3) bond length is 1.62 Å. The Si(1)-O(4) bond length is 1.66 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Na(2), two equivalent Na(1), one Ga(1), and one Si(1) atom to form distorted ONa3GaSi trigonal bipyramids that share corners with six equivalent O(4)Na3NbSi trigonal bipyramids, an edgeedge with one O(4)Na3NbSi trigonal bipyramid, and faces with two equivalent O(3)Na3GaSi trigonal bipyramids. In the second O site, O(4) is bonded to one Na(2), two equivalent Na(1), one Nb(1), and one Si(1) atom to form distorted ONa3NbSi trigonal bipyramids that share corners with six equivalent O(3)Na3GaSi trigonal bipyramids, an edgeedge with one O(3)Na3GaSi trigonal bipyramid, and faces with two equivalent O(4)Na3NbSi trigonal bipyramids. In the third O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Ga(1), and one Si(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(1), one Nb(1), and one Si(1) atom.

[CIF] data_Na4NbGa(SiO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.061 _cell_length_b 9.061 _cell_length_c 9.063 _cell_angle_alpha 60.006 _cell_angle_beta 60.006 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4NbGa(SiO4)3 _chemical_formula_sum 'Na8 Nb2 Ga2 Si6 O24' _cell_volume 526.198 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.351 0.351 0.947 1.0 Ga Ga1 1 0.851 0.851 0.447 1.0 Na Na2 1 0.238 0.621 0.256 1.0 Na Na3 1 0.885 0.238 0.256 1.0 Na Na4 1 0.621 0.885 0.256 1.0 Na Na5 1 0.121 0.738 0.756 1.0 Na Na6 1 0.385 0.121 0.756 1.0 Na Na7 1 0.738 0.385 0.756 1.0 Na Na8 1 0.495 0.495 0.514 1.0 Na Na9 1 0.995 0.995 0.014 1.0 Nb Nb10 1 0.647 0.647 0.060 1.0 Nb Nb11 1 0.147 0.147 0.560 1.0 O O12 1 0.274 0.141 0.069 1.0 O O13 1 0.516 0.274 0.069 1.0 O O14 1 0.141 0.516 0.069 1.0 O O15 1 0.641 0.774 0.569 1.0 O O16 1 0.016 0.641 0.569 1.0 O O17 1 0.774 0.016 0.569 1.0 O O18 1 0.727 0.858 0.923 1.0 O O19 1 0.492 0.727 0.923 1.0 O O20 1 0.858 0.492 0.923 1.0 O O21 1 0.358 0.227 0.423 1.0 O O22 1 0.992 0.358 0.423 1.0 O O23 1 0.227 0.992 0.423 1.0 O O24 1 0.575 0.227 0.766 1.0 O O25 1 0.432 0.575 0.766 1.0 O O26 1 0.227 0.432 0.766 1.0 O O27 1 0.727 0.075 0.266 1.0 O O28 1 0.932 0.727 0.266 1.0 O O29 1 0.075 0.932 0.266 1.0 O O30 1 0.428 0.777 0.234 1.0 O O31 1 0.561 0.428 0.234 1.0 O O32 1 0.777 0.561 0.234 1.0 O O33 1 0.277 0.928 0.734 1.0 O O34 1 0.061 0.277 0.734 1.0 O O35 1 0.928 0.061 0.734 1.0 Si Si36 1 0.247 0.963 0.244 1.0 Si Si37 1 0.545 0.247 0.244 1.0 Si Si38 1 0.963 0.545 0.244 1.0 Si Si39 1 0.463 0.747 0.744 1.0 Si Si40 1 0.045 0.463 0.744 1.0 Si Si41 1 0.747 0.045 0.744 1.0 [/CIF]

YbNi2Ge2

I4/mmm

tetragonal

YbNi2Ge2 crystallizes in the tetragonal I4/mmm space group. Yb(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Ge(1) atoms. Ni(1) is bonded in a 4-coordinate geometry to four equivalent Yb(1) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Yb(1), four equivalent Ni(1), and one Ge(1) atom.

YbNi2Ge2 crystallizes in the tetragonal I4/mmm space group. Yb(1) is bonded in a 16-coordinate geometry to eight equivalent Ni(1) and eight equivalent Ge(1) atoms. All Yb(1)-Ni(1) bond lengths are 3.17 Å. All Yb(1)-Ge(1) bond lengths are 3.11 Å. Ni(1) is bonded in a 4-coordinate geometry to four equivalent Yb(1) and four equivalent Ge(1) atoms. All Ni(1)-Ge(1) bond lengths are 2.33 Å. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Yb(1), four equivalent Ni(1), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.54 Å.

[CIF] data_Yb(NiGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.010 _cell_length_b 4.010 _cell_length_c 5.665 _cell_angle_alpha 110.729 _cell_angle_beta 110.729 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(NiGe)2 _chemical_formula_sum 'Yb1 Ni2 Ge2' _cell_volume 78.849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.750 0.250 0.500 1.0 Ni Ni2 1 0.250 0.750 0.500 1.0 Ge Ge3 1 0.371 0.371 0.741 1.0 Ge Ge4 1 0.629 0.629 0.259 1.0 [/CIF]

CsSmMnSe3

Cmcm

orthorhombic

CsSmMnSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Sm(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form SmSe6 octahedra that share corners with two equivalent Sm(1)Se6 octahedra, edges with two equivalent Sm(1)Se6 octahedra, and edges with four equivalent Mn(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. Mn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra and edges with four equivalent Sm(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Sm(1), and one Mn(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Sm(1), and two equivalent Mn(1) atoms.

CsSmMnSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Both Cs(1)-Se(2) bond lengths are 3.72 Å. There are four shorter (3.79 Å) and two longer (4.04 Å) Cs(1)-Se(1) bond lengths. Sm(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form SmSe6 octahedra that share corners with two equivalent Sm(1)Se6 octahedra, edges with two equivalent Sm(1)Se6 octahedra, and edges with four equivalent Mn(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. Both Sm(1)-Se(2) bond lengths are 2.95 Å. All Sm(1)-Se(1) bond lengths are 2.96 Å. Mn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra and edges with four equivalent Sm(1)Se6 octahedra. Both Mn(1)-Se(1) bond lengths are 2.49 Å. Both Mn(1)-Se(2) bond lengths are 2.61 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Sm(1), and one Mn(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Sm(1), and two equivalent Mn(1) atoms.

[CIF] data_CsSmMnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.290 _cell_length_b 8.373 _cell_length_c 11.319 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 104.844 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSmMnSe3 _chemical_formula_sum 'Cs2 Sm2 Mn2 Se6' _cell_volume 393.031 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.260 0.519 0.250 1.0 Cs Cs1 1 0.740 0.481 0.750 1.0 Sm Sm2 1 0.000 0.000 0.000 1.0 Sm Sm3 1 0.000 0.000 0.500 1.0 Mn Mn4 1 0.539 0.079 0.250 1.0 Mn Mn5 1 0.461 0.921 0.750 1.0 Se Se6 1 0.618 0.236 0.439 1.0 Se Se7 1 0.382 0.763 0.561 1.0 Se Se8 1 0.382 0.763 0.939 1.0 Se Se9 1 0.948 0.895 0.250 1.0 Se Se10 1 0.052 0.105 0.750 1.0 Se Se11 1 0.618 0.236 0.061 1.0 [/CIF]

CsPr(CO3)2

P-1

triclinic

CsPr(CO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(6), one O(8), one O(9), and two equivalent O(11) atoms. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to one O(10), one O(4), one O(6), and one O(7) atom. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(3), one O(6), one O(9), two equivalent O(2), and two equivalent O(5) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(7), one O(8), and two equivalent O(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(8), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pr(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pr(1), one Pr(2), and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(2), one Pr(2), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Pr(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Cs(2), one Pr(2), and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1), one Pr(2), and one C(1) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Cs(1), one Pr(1), and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Cs(2), one Pr(1), one Pr(2), and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Pr(1), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Pr(2) and one C(2) atom.

CsPr(CO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(6), one O(8), one O(9), and two equivalent O(11) atoms. The Cs(1)-O(6) bond length is 3.26 Å. The Cs(1)-O(8) bond length is 2.99 Å. The Cs(1)-O(9) bond length is 3.29 Å. There is one shorter (3.03 Å) and one longer (3.07 Å) Cs(1)-O(11) bond length. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to one O(10), one O(4), one O(6), and one O(7) atom. The Cs(2)-O(10) bond length is 3.03 Å. The Cs(2)-O(4) bond length is 3.08 Å. The Cs(2)-O(6) bond length is 3.09 Å. The Cs(2)-O(7) bond length is 3.25 Å. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(3), one O(6), one O(9), two equivalent O(2), and two equivalent O(5) atoms. The Pr(1)-O(10) bond length is 2.65 Å. The Pr(1)-O(11) bond length is 2.48 Å. The Pr(1)-O(3) bond length is 2.59 Å. The Pr(1)-O(6) bond length is 2.54 Å. The Pr(1)-O(9) bond length is 2.45 Å. There is one shorter (2.61 Å) and one longer (2.67 Å) Pr(1)-O(2) bond length. There is one shorter (2.54 Å) and one longer (2.57 Å) Pr(1)-O(5) bond length. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(7), one O(8), and two equivalent O(1) atoms. The Pr(2)-O(10) bond length is 2.52 Å. The Pr(2)-O(12) bond length is 2.42 Å. The Pr(2)-O(3) bond length is 2.59 Å. The Pr(2)-O(4) bond length is 2.53 Å. The Pr(2)-O(7) bond length is 2.47 Å. The Pr(2)-O(8) bond length is 2.49 Å. There is one shorter (2.45 Å) and one longer (2.60 Å) Pr(2)-O(1) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(8), and one O(9) atom. The C(1)-O(1) bond length is 1.32 Å. The C(1)-O(8) bond length is 1.30 Å. The C(1)-O(9) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. The C(2)-O(10) bond length is 1.32 Å. The C(2)-O(11) bond length is 1.30 Å. The C(2)-O(12) bond length is 1.28 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. The C(3)-O(5) bond length is 1.31 Å. The C(3)-O(6) bond length is 1.30 Å. The C(3)-O(7) bond length is 1.29 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The C(4)-O(2) bond length is 1.30 Å. The C(4)-O(3) bond length is 1.31 Å. The C(4)-O(4) bond length is 1.29 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pr(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pr(1), one Pr(2), and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(2), one Pr(2), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Pr(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Cs(2), one Pr(2), and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1), one Pr(2), and one C(1) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Cs(1), one Pr(1), and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Cs(2), one Pr(1), one Pr(2), and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Pr(1), and one C(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Pr(2) and one C(2) atom.

[CIF] data_CsPr(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.715 _cell_length_b 9.040 _cell_length_c 9.043 _cell_angle_alpha 98.938 _cell_angle_beta 114.647 _cell_angle_gamma 96.318 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPr(CO3)2 _chemical_formula_sum 'Cs4 Pr4 C8 O24' _cell_volume 627.388 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.755 0.970 0.969 1.0 Cs Cs1 1 0.245 0.030 0.031 1.0 Cs Cs2 1 0.759 0.473 0.810 1.0 Cs Cs3 1 0.241 0.527 0.190 1.0 Pr Pr4 1 0.740 0.952 0.478 1.0 Pr Pr5 1 0.260 0.048 0.522 1.0 Pr Pr6 1 0.759 0.459 0.285 1.0 Pr Pr7 1 0.241 0.541 0.715 1.0 C C8 1 0.030 0.290 0.295 1.0 C C9 1 0.970 0.710 0.705 1.0 C C10 1 0.459 0.258 0.858 1.0 C C11 1 0.003 0.212 0.726 1.0 C C12 1 0.997 0.788 0.274 1.0 C C13 1 0.541 0.742 0.142 1.0 C C14 1 0.418 0.768 0.604 1.0 C C15 1 0.582 0.232 0.396 1.0 O O16 1 0.065 0.400 0.425 1.0 O O17 1 0.503 0.126 0.436 1.0 O O18 1 0.277 0.791 0.617 1.0 O O19 1 0.723 0.209 0.383 1.0 O O20 1 0.529 0.356 0.366 1.0 O O21 1 0.471 0.644 0.634 1.0 O O22 1 0.935 0.600 0.575 1.0 O O23 1 0.497 0.874 0.564 1.0 O O24 1 0.957 0.882 0.372 1.0 O O25 1 0.043 0.118 0.628 1.0 O O26 1 0.865 0.164 0.741 1.0 O O27 1 0.135 0.836 0.259 1.0 O O28 1 0.905 0.653 0.197 1.0 O O29 1 0.095 0.347 0.803 1.0 O O30 1 0.099 0.705 0.843 1.0 O O31 1 0.881 0.815 0.695 1.0 O O32 1 0.397 0.321 0.728 1.0 O O33 1 0.603 0.679 0.272 1.0 O O34 1 0.438 0.111 0.828 1.0 O O35 1 0.562 0.889 0.172 1.0 O O36 1 0.462 0.659 0.993 1.0 O O37 1 0.538 0.341 0.007 1.0 O O38 1 0.119 0.185 0.305 1.0 O O39 1 0.901 0.295 0.157 1.0 [/CIF]

C2SbO5

Pnma

orthorhombic

C2SbO5 crystallizes in the orthorhombic Pnma space group. C(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing SbO6 pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Sb(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one C(1) and one Sb(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one C(1) and one Sb(1) atom.

C2SbO5 crystallizes in the orthorhombic Pnma space group. C(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.27 Å. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing SbO6 pentagonal pyramids. There is one shorter (1.94 Å) and one longer (1.99 Å) Sb(1)-O(1) bond length. Both Sb(1)-O(2) bond lengths are 2.44 Å. Both Sb(1)-O(3) bond lengths are 2.30 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Sb(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one C(1) and one Sb(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one C(1) and one Sb(1) atom.

[CIF] data_SbC2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.741 _cell_length_b 6.197 _cell_length_c 11.229 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbC2O5 _chemical_formula_sum 'Sb4 C8 O20' _cell_volume 399.457 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.307 0.560 0.750 1.0 Sb Sb1 1 0.693 0.440 0.250 1.0 Sb Sb2 1 0.193 0.060 0.250 1.0 Sb Sb3 1 0.807 0.940 0.750 1.0 C C4 1 0.108 0.063 0.524 1.0 C C5 1 0.892 0.937 0.476 1.0 C C6 1 0.392 0.563 0.476 1.0 C C7 1 0.892 0.937 0.024 1.0 C C8 1 0.608 0.437 0.524 1.0 C C9 1 0.108 0.063 0.976 1.0 C C10 1 0.608 0.437 0.976 1.0 C C11 1 0.392 0.563 0.024 1.0 O O12 1 0.482 0.828 0.750 1.0 O O13 1 0.518 0.172 0.250 1.0 O O14 1 0.018 0.328 0.250 1.0 O O15 1 0.982 0.672 0.750 1.0 O O16 1 0.111 0.113 0.632 1.0 O O17 1 0.889 0.887 0.368 1.0 O O18 1 0.389 0.613 0.368 1.0 O O19 1 0.889 0.887 0.132 1.0 O O20 1 0.611 0.387 0.632 1.0 O O21 1 0.111 0.113 0.868 1.0 O O22 1 0.611 0.387 0.868 1.0 O O23 1 0.389 0.613 0.132 1.0 O O24 1 0.267 0.106 0.051 1.0 O O25 1 0.733 0.894 0.949 1.0 O O26 1 0.233 0.606 0.949 1.0 O O27 1 0.733 0.894 0.551 1.0 O O28 1 0.767 0.394 0.051 1.0 O O29 1 0.267 0.106 0.449 1.0 O O30 1 0.767 0.394 0.449 1.0 O O31 1 0.233 0.606 0.551 1.0 [/CIF]

CaFe2(AsO5)2

C2/m

monoclinic

CaFe2(AsO5)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. As(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one As(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one As(1) atom.

CaFe2(AsO5)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Both Ca(1)-O(1) bond lengths are 2.40 Å. All Ca(1)-O(2) bond lengths are 2.47 Å. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. Both Fe(1)-O(2) bond lengths are 2.03 Å. Both Fe(1)-O(3) bond lengths are 1.87 Å. Both Fe(1)-O(4) bond lengths are 2.08 Å. As(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. The As(1)-O(1) bond length is 1.68 Å. The As(1)-O(4) bond length is 1.77 Å. Both As(1)-O(2) bond lengths are 1.73 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one As(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one As(1) atom.

[CIF] data_CaFe2(AsO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.390 _cell_length_b 5.390 _cell_length_c 7.773 _cell_angle_alpha 70.278 _cell_angle_beta 70.278 _cell_angle_gamma 68.727 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFe2(AsO5)2 _chemical_formula_sum 'Ca1 Fe2 As2 O10' _cell_volume 192.039 _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 Fe Fe1 1 0.500 0.000 0.500 1.0 Fe Fe2 1 0.000 0.500 0.500 1.0 As As3 1 0.578 0.578 0.212 1.0 As As4 1 0.422 0.422 0.788 1.0 O O5 1 0.268 0.268 0.003 1.0 O O6 1 0.732 0.732 0.997 1.0 O O7 1 0.684 0.223 0.254 1.0 O O8 1 0.316 0.777 0.746 1.0 O O9 1 0.777 0.316 0.746 1.0 O O10 1 0.223 0.684 0.254 1.0 O O11 1 0.839 0.839 0.563 1.0 O O12 1 0.161 0.161 0.437 1.0 O O13 1 0.670 0.670 0.375 1.0 O O14 1 0.330 0.330 0.625 1.0 [/CIF]

CrB4

Pnnm

orthorhombic

CrB4 crystallizes in the orthorhombic Pnnm space group. Cr(1) is bonded to six equivalent B(1) and six equivalent B(2) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to three equivalent Cr(1), one B(1), and four equivalent B(2) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Cr(1) and four equivalent B(1) atoms.

CrB4 crystallizes in the orthorhombic Pnnm space group. Cr(1) is bonded to six equivalent B(1) and six equivalent B(2) atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. There are two shorter (2.15 Å) and four longer (2.25 Å) Cr(1)-B(1) bond lengths. There are two shorter (2.04 Å) and four longer (2.16 Å) Cr(1)-B(2) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to three equivalent Cr(1), one B(1), and four equivalent B(2) atoms. The B(1)-B(1) bond length is 2.10 Å. There are a spread of B(1)-B(2) bond distances ranging from 1.72-1.85 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Cr(1) and four equivalent B(1) atoms.

[CIF] data_CrB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.846 _cell_length_b 4.706 _cell_length_c 5.447 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrB4 _chemical_formula_sum 'Cr2 B8' _cell_volume 72.954 _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 0.500 0.500 0.500 1.0 Cr Cr1 1 0.000 0.000 0.000 1.0 B B2 1 0.500 0.663 0.868 1.0 B B3 1 0.500 0.337 0.132 1.0 B B4 1 0.000 0.163 0.632 1.0 B B5 1 0.000 0.837 0.368 1.0 B B6 1 0.500 0.725 0.180 1.0 B B7 1 0.500 0.275 0.820 1.0 B B8 1 0.000 0.225 0.320 1.0 B B9 1 0.000 0.775 0.680 1.0 [/CIF]

Li10SnP2S12

P1

triclinic

Li10SnP2S12 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(10), one S(17), one S(3), one S(4), and one S(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one S(12), one S(19), one S(2), and one S(20) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one S(13), one S(14), one S(22), one S(7), and one S(8) atom. In the fourth Li site, Li(4) is bonded to one S(15), one S(16), one S(23), one S(24), one S(5), and one S(6) atom to form distorted LiS6 octahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Li(11)S4 tetrahedra, a cornercorner with one Li(12)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Li(9)S4 tetrahedra, corners with two equivalent P(2)S4 tetrahedra, an edgeedge with one Li(13)S4 tetrahedra, an edgeedge with one Li(17)S4 tetrahedra, an edgeedge with one Li(5)S4 tetrahedra, an edgeedge with one Sn(2)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. In the fifth Li site, Li(5) is bonded to one S(20), one S(24), one S(6), and one S(9) atom to form distorted LiS4 tetrahedra that share corners with two equivalent Li(8)S5 square pyramids, a cornercorner with one P(2)S4 tetrahedra, a cornercorner with one P(4)S4 tetrahedra, an edgeedge with one Li(4)S6 octahedra, an edgeedge with one Li(11)S4 tetrahedra, and an edgeedge with one Sn(1)S4 tetrahedra. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(13), one S(19), one S(2), and one S(23) atom. In the seventh Li site, Li(7) is bonded to one S(15), one S(17), one S(22), and one S(7) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(20)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(15)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, and an edgeedge with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Li site, Li(8) is bonded to one S(10), one S(13), one S(2), one S(20), and one S(24) atom to form distorted LiS5 square pyramids that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, corners with two equivalent Li(5)S4 tetrahedra, an edgeedge with one Sn(1)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. In the ninth Li site, Li(9) is bonded to one S(1), one S(14), one S(19), and one S(23) atom to form LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the tenth Li site, Li(10) is bonded to one S(11), one S(21), one S(22), one S(3), and one S(4) atom to form distorted LiS5 trigonal bipyramids that share a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(15)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, an edgeedge with one Li(12)S4 tetrahedra, an edgeedge with one Li(20)S4 tetrahedra, and an edgeedge with one P(2)S4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one S(1), one S(14), one S(20), and one S(24) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, corners with two equivalent Li(8)S5 square pyramids, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(9)S4 tetrahedra, an edgeedge with one Li(5)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the twelfth Li site, Li(12) is bonded to one S(16), one S(18), one S(21), and one S(4) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one P(2)S4 tetrahedra, a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra, corners with two equivalent Li(20)S4 tetrahedra, an edgeedge with one Sn(2)S4 tetrahedra, and an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 72°. In the thirteenth Li site, Li(13) is bonded to one S(10), one S(15), one S(3), and one S(5) atom to form LiS4 tetrahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, an edgeedge with one Li(4)S6 octahedra, and an edgeedge with one P(2)S4 tetrahedra. In the fourteenth Li site, Li(14) is bonded in a 4-coordinate geometry to one S(19), one S(23), one S(6), and one S(9) atom. In the fifteenth Li site, Li(15) is bonded to one S(12), one S(17), one S(22), and one S(8) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Sn(2)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(7)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, and an edgeedge with one P(3)S4 tetrahedra. In the sixteenth Li site, Li(16) is bonded in a 5-coordinate geometry to one S(15), one S(18), one S(3), one S(6), and one S(9) atom. In the seventeenth Li site, Li(17) is bonded to one S(10), one S(16), one S(4), and one S(5) atom to form LiS4 tetrahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra, corners with two equivalent Li(13)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, an edgeedge with one Li(4)S6 octahedra, and an edgeedge with one P(2)S4 tetrahedra. In the eighteenth Li site, Li(18) is bonded in a 4-coordinate geometry to one S(11), one S(13), one S(2), and one S(7) atom. In the nineteenth Li site, Li(19) is bonded in a 4-coordinate geometry to one S(12), one S(18), one S(21), and one S(8) atom. In the twentieth Li site, Li(20) is bonded to one S(11), one S(18), one S(21), and one S(7) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Sn(2)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra, an edgeedge with one P(3)S4 tetrahedra, and an edgeedge with one Li(10)S5 trigonal bipyramid. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(10), one S(19), one S(20), and one S(9) atom to form distorted SnS4 tetrahedra that share a cornercorner with one Li(11)S4 tetrahedra, a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one Li(9)S4 tetrahedra, an edgeedge with one Li(8)S5 square pyramid, and an edgeedge with one Li(5)S4 tetrahedra. In the second Sn site, Sn(2) is bonded to one S(15), one S(16), one S(21), and one S(22) atom to form SnS4 tetrahedra that share a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(15)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one Li(20)S4 tetrahedra, corners with two equivalent Li(10)S5 trigonal bipyramids, an edgeedge with one Li(4)S6 octahedra, an edgeedge with one Li(12)S4 tetrahedra, and an edgeedge with one Li(7)S4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(2), one S(7), and one S(8) atom to form PS4 tetrahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Li(11)S4 tetrahedra, a cornercorner with one Li(15)S4 tetrahedra, a cornercorner with one Li(20)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, and a cornercorner with one Li(9)S4 tetrahedra. In the second P site, P(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form PS4 tetrahedra that share corners with two equivalent Li(4)S6 octahedra, a cornercorner with one Li(12)S4 tetrahedra, a cornercorner with one Li(5)S4 tetrahedra, an edgeedge with one Li(13)S4 tetrahedra, an edgeedge with one Li(17)S4 tetrahedra, and an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-53°. In the third P site, P(3) is bonded to one S(11), one S(12), one S(17), and one S(18) atom to form PS4 tetrahedra that share a cornercorner with one Li(12)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, an edgeedge with one Li(15)S4 tetrahedra, and an edgeedge with one Li(20)S4 tetrahedra. In the fourth P site, P(4) is bonded to one S(13), one S(14), one S(23), and one S(24) atom to form PS4 tetrahedra that share a cornercorner with one Li(5)S4 tetrahedra, an edgeedge with one Li(4)S6 octahedra, an edgeedge with one Li(8)S5 square pyramid, an edgeedge with one Li(11)S4 tetrahedra, and an edgeedge with one Li(9)S4 tetrahedra. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(9), and one P(1) atom. In the second S site, S(2) is bonded to one Li(18), one Li(2), one Li(6), one Li(8), and one P(1) atom to form distorted SLi4P square pyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(23)Li4P trigonal bipyramid, a cornercorner with one S(24)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(8)Li3P trigonal pyramid, an edgeedge with one S(19)Li4Sn square pyramid, an edgeedge with one S(20)Li4Sn square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, and an edgeedge with one S(7)Li4P trigonal bipyramid. In the third S site, S(3) is bonded to one Li(1), one Li(10), one Li(13), one Li(16), and one P(2) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(18)Li4P trigonal bipyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, and a cornercorner with one S(17)Li3P trigonal pyramid. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(10), one Li(12), one Li(17), and one P(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Li(13), one Li(17), one Li(4), and one P(2) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Li(14), one Li(16), one Li(4), one Li(5), and one P(2) atom. In the seventh S site, S(7) is bonded to one Li(18), one Li(20), one Li(3), one Li(7), and one P(1) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(18)Li4P trigonal bipyramid, a cornercorner with one S(14)Li3P trigonal pyramid, a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(8)Li3P trigonal pyramids, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, and an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the eighth S site, S(8) is bonded to one Li(15), one Li(19), one Li(3), and one P(1) atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(18)Li4P trigonal bipyramid, corners with two equivalent S(7)Li4P trigonal bipyramids, a cornercorner with one S(14)Li3P trigonal pyramid, a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(12)Li3P trigonal pyramids, and an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), one Li(16), one Li(5), and one Sn(1) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(13), one Li(17), one Li(8), and one Sn(1) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(10), one Li(18), one Li(20), and one P(3) atom. In the twelfth S site, S(12) is bonded to one Li(15), one Li(19), one Li(2), and one P(3) atom to form SLi3P trigonal pyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(19)Li4Sn square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, corners with two equivalent S(8)Li3P trigonal pyramids, an edgeedge with one S(18)Li4P trigonal bipyramid, and an edgeedge with one S(17)Li3P trigonal pyramid. In the thirteenth S site, S(13) is bonded to one Li(18), one Li(3), one Li(6), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(19)Li4Sn square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, a cornercorner with one S(8)Li3P trigonal pyramid, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(23)Li4P trigonal bipyramid, an edgeedge with one S(24)Li4P trigonal bipyramid, an edgeedge with one S(7)Li4P trigonal bipyramid, and an edgeedge with one S(14)Li3P trigonal pyramid. In the fourteenth S site, S(14) is bonded to one Li(11), one Li(3), one Li(9), and one P(4) atom to form SLi3P trigonal pyramids that share a cornercorner with one S(19)Li4Sn square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, a cornercorner with one S(7)Li4P trigonal bipyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, a cornercorner with one S(8)Li3P trigonal pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, an edgeedge with one S(23)Li4P trigonal bipyramid, and an edgeedge with one S(24)Li4P trigonal bipyramid. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Li(13), one Li(16), one Li(4), one Li(7), and one Sn(2) atom. In the sixteenth S site, S(16) is bonded in a distorted see-saw-like geometry to one Li(12), one Li(17), one Li(4), and one Sn(2) atom. In the seventeenth S site, S(17) is bonded to one Li(1), one Li(15), one Li(7), and one P(3) atom to form SLi3P trigonal pyramids that share a cornercorner with one S(18)Li4P trigonal bipyramid, a cornercorner with one S(3)Li4P trigonal bipyramid, a cornercorner with one S(7)Li4P trigonal bipyramid, corners with two equivalent S(22)Li4Sn trigonal bipyramids, a cornercorner with one S(8)Li3P trigonal pyramid, and an edgeedge with one S(12)Li3P trigonal pyramid. In the eighteenth S site, S(18) is bonded to one Li(12), one Li(16), one Li(19), one Li(20), and one P(3) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(3)Li4P trigonal bipyramid, a cornercorner with one S(7)Li4P trigonal bipyramid, a cornercorner with one S(17)Li3P trigonal pyramid, a cornercorner with one S(8)Li3P trigonal pyramid, and an edgeedge with one S(12)Li3P trigonal pyramid. In the nineteenth S site, S(19) is bonded to one Li(14), one Li(2), one Li(6), one Li(9), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(23)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(14)Li3P trigonal pyramid, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(20)Li4Sn square pyramid, and an edgeedge with one S(23)Li4P trigonal bipyramid. In the twentieth S site, S(20) is bonded to one Li(11), one Li(2), one Li(5), one Li(8), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(24)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(14)Li3P trigonal pyramid, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(19)Li4Sn square pyramid, and an edgeedge with one S(24)Li4P trigonal bipyramid. In the twenty-first S site, S(21) is bonded in a 5-coordinate geometry to one Li(10), one Li(12), one Li(19), one Li(20), and one Sn(2) atom. In the twenty-second S site, S(22) is bonded to one Li(10), one Li(15), one Li(3), one Li(7), and one Sn(2) atom to form SLi4Sn trigonal bipyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(3)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(14)Li3P trigonal pyramid, corners with two equivalent S(17)Li3P trigonal pyramids, an edgeedge with one S(7)Li4P trigonal bipyramid, and an edgeedge with one S(8)Li3P trigonal pyramid. In the twenty-third S site, S(23) is bonded to one Li(14), one Li(4), one Li(6), one Li(9), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(19)Li4Sn square pyramid, an edgeedge with one S(19)Li4Sn square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, an edgeedge with one S(24)Li4P trigonal bipyramid, and an edgeedge with one S(14)Li3P trigonal pyramid. In the twenty-fourth S site, S(24) is bonded to one Li(11), one Li(4), one Li(5), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, an edgeedge with one S(20)Li4Sn square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, an edgeedge with one S(23)Li4P trigonal bipyramid, and an edgeedge with one S(14)Li3P trigonal pyramid.

Li10SnP2S12 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(10), one S(17), one S(3), one S(4), and one S(9) atom. The Li(1)-S(10) bond length is 2.63 Å. The Li(1)-S(17) bond length is 2.54 Å. The Li(1)-S(3) bond length is 2.75 Å. The Li(1)-S(4) bond length is 2.72 Å. The Li(1)-S(9) bond length is 2.56 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one S(12), one S(19), one S(2), and one S(20) atom. The Li(2)-S(12) bond length is 2.51 Å. The Li(2)-S(19) bond length is 2.61 Å. The Li(2)-S(2) bond length is 2.57 Å. The Li(2)-S(20) bond length is 2.79 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one S(13), one S(14), one S(22), one S(7), and one S(8) atom. The Li(3)-S(13) bond length is 2.66 Å. The Li(3)-S(14) bond length is 2.56 Å. The Li(3)-S(22) bond length is 2.59 Å. The Li(3)-S(7) bond length is 2.81 Å. The Li(3)-S(8) bond length is 2.58 Å. In the fourth Li site, Li(4) is bonded to one S(15), one S(16), one S(23), one S(24), one S(5), and one S(6) atom to form distorted LiS6 octahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Li(11)S4 tetrahedra, a cornercorner with one Li(12)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Li(9)S4 tetrahedra, corners with two equivalent P(2)S4 tetrahedra, an edgeedge with one Li(13)S4 tetrahedra, an edgeedge with one Li(17)S4 tetrahedra, an edgeedge with one Li(5)S4 tetrahedra, an edgeedge with one Sn(2)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. The Li(4)-S(15) bond length is 2.68 Å. The Li(4)-S(16) bond length is 2.57 Å. The Li(4)-S(23) bond length is 2.75 Å. The Li(4)-S(24) bond length is 2.84 Å. The Li(4)-S(5) bond length is 2.79 Å. The Li(4)-S(6) bond length is 2.82 Å. In the fifth Li site, Li(5) is bonded to one S(20), one S(24), one S(6), and one S(9) atom to form distorted LiS4 tetrahedra that share corners with two equivalent Li(8)S5 square pyramids, a cornercorner with one P(2)S4 tetrahedra, a cornercorner with one P(4)S4 tetrahedra, an edgeedge with one Li(4)S6 octahedra, an edgeedge with one Li(11)S4 tetrahedra, and an edgeedge with one Sn(1)S4 tetrahedra. The Li(5)-S(20) bond length is 2.51 Å. The Li(5)-S(24) bond length is 2.47 Å. The Li(5)-S(6) bond length is 2.37 Å. The Li(5)-S(9) bond length is 2.55 Å. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(13), one S(19), one S(2), and one S(23) atom. The Li(6)-S(13) bond length is 2.58 Å. The Li(6)-S(19) bond length is 2.54 Å. The Li(6)-S(2) bond length is 2.69 Å. The Li(6)-S(23) bond length is 2.60 Å. In the seventh Li site, Li(7) is bonded to one S(15), one S(17), one S(22), and one S(7) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(20)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(15)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, and an edgeedge with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. The Li(7)-S(15) bond length is 2.58 Å. The Li(7)-S(17) bond length is 2.42 Å. The Li(7)-S(22) bond length is 2.54 Å. The Li(7)-S(7) bond length is 2.51 Å. In the eighth Li site, Li(8) is bonded to one S(10), one S(13), one S(2), one S(20), and one S(24) atom to form distorted LiS5 square pyramids that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, corners with two equivalent Li(5)S4 tetrahedra, an edgeedge with one Sn(1)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Li(8)-S(10) bond length is 2.85 Å. The Li(8)-S(13) bond length is 2.72 Å. The Li(8)-S(2) bond length is 2.70 Å. The Li(8)-S(20) bond length is 2.61 Å. The Li(8)-S(24) bond length is 2.55 Å. In the ninth Li site, Li(9) is bonded to one S(1), one S(14), one S(19), and one S(23) atom to form LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. The Li(9)-S(1) bond length is 2.40 Å. The Li(9)-S(14) bond length is 2.46 Å. The Li(9)-S(19) bond length is 2.43 Å. The Li(9)-S(23) bond length is 2.52 Å. In the tenth Li site, Li(10) is bonded to one S(11), one S(21), one S(22), one S(3), and one S(4) atom to form distorted LiS5 trigonal bipyramids that share a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(15)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, an edgeedge with one Li(12)S4 tetrahedra, an edgeedge with one Li(20)S4 tetrahedra, and an edgeedge with one P(2)S4 tetrahedra. The Li(10)-S(11) bond length is 2.92 Å. The Li(10)-S(21) bond length is 2.76 Å. The Li(10)-S(22) bond length is 2.52 Å. The Li(10)-S(3) bond length is 2.46 Å. The Li(10)-S(4) bond length is 2.74 Å. In the eleventh Li site, Li(11) is bonded to one S(1), one S(14), one S(20), and one S(24) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, corners with two equivalent Li(8)S5 square pyramids, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(9)S4 tetrahedra, an edgeedge with one Li(5)S4 tetrahedra, and an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The Li(11)-S(1) bond length is 2.39 Å. The Li(11)-S(14) bond length is 2.45 Å. The Li(11)-S(20) bond length is 2.45 Å. The Li(11)-S(24) bond length is 2.63 Å. In the twelfth Li site, Li(12) is bonded to one S(16), one S(18), one S(21), and one S(4) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(4)S6 octahedra, a cornercorner with one P(2)S4 tetrahedra, a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra, corners with two equivalent Li(20)S4 tetrahedra, an edgeedge with one Sn(2)S4 tetrahedra, and an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 72°. The Li(12)-S(16) bond length is 2.51 Å. The Li(12)-S(18) bond length is 2.67 Å. The Li(12)-S(21) bond length is 2.65 Å. The Li(12)-S(4) bond length is 2.53 Å. In the thirteenth Li site, Li(13) is bonded to one S(10), one S(15), one S(3), and one S(5) atom to form LiS4 tetrahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, an edgeedge with one Li(4)S6 octahedra, and an edgeedge with one P(2)S4 tetrahedra. The Li(13)-S(10) bond length is 2.47 Å. The Li(13)-S(15) bond length is 2.44 Å. The Li(13)-S(3) bond length is 2.48 Å. The Li(13)-S(5) bond length is 2.54 Å. In the fourteenth Li site, Li(14) is bonded in a 4-coordinate geometry to one S(19), one S(23), one S(6), and one S(9) atom. The Li(14)-S(19) bond length is 2.64 Å. The Li(14)-S(23) bond length is 2.58 Å. The Li(14)-S(6) bond length is 2.43 Å. The Li(14)-S(9) bond length is 2.53 Å. In the fifteenth Li site, Li(15) is bonded to one S(12), one S(17), one S(22), and one S(8) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Sn(2)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(7)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, and an edgeedge with one P(3)S4 tetrahedra. The Li(15)-S(12) bond length is 2.48 Å. The Li(15)-S(17) bond length is 2.43 Å. The Li(15)-S(22) bond length is 2.43 Å. The Li(15)-S(8) bond length is 2.41 Å. In the sixteenth Li site, Li(16) is bonded in a 5-coordinate geometry to one S(15), one S(18), one S(3), one S(6), and one S(9) atom. The Li(16)-S(15) bond length is 2.46 Å. The Li(16)-S(18) bond length is 2.82 Å. The Li(16)-S(3) bond length is 2.54 Å. The Li(16)-S(6) bond length is 2.96 Å. The Li(16)-S(9) bond length is 2.61 Å. In the seventeenth Li site, Li(17) is bonded to one S(10), one S(16), one S(4), and one S(5) atom to form LiS4 tetrahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Sn(1)S4 tetrahedra, a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra, corners with two equivalent Li(13)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, an edgeedge with one Li(4)S6 octahedra, and an edgeedge with one P(2)S4 tetrahedra. The Li(17)-S(10) bond length is 2.50 Å. The Li(17)-S(16) bond length is 2.43 Å. The Li(17)-S(4) bond length is 2.52 Å. The Li(17)-S(5) bond length is 2.57 Å. In the eighteenth Li site, Li(18) is bonded in a 4-coordinate geometry to one S(11), one S(13), one S(2), and one S(7) atom. The Li(18)-S(11) bond length is 2.65 Å. The Li(18)-S(13) bond length is 2.67 Å. The Li(18)-S(2) bond length is 2.51 Å. The Li(18)-S(7) bond length is 2.45 Å. In the nineteenth Li site, Li(19) is bonded in a 4-coordinate geometry to one S(12), one S(18), one S(21), and one S(8) atom. The Li(19)-S(12) bond length is 2.54 Å. The Li(19)-S(18) bond length is 2.63 Å. The Li(19)-S(21) bond length is 2.59 Å. The Li(19)-S(8) bond length is 2.44 Å. In the twentieth Li site, Li(20) is bonded to one S(11), one S(18), one S(21), and one S(7) atom to form distorted LiS4 tetrahedra that share a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Sn(2)S4 tetrahedra, a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra, an edgeedge with one P(3)S4 tetrahedra, and an edgeedge with one Li(10)S5 trigonal bipyramid. The Li(20)-S(11) bond length is 2.56 Å. The Li(20)-S(18) bond length is 2.60 Å. The Li(20)-S(21) bond length is 2.56 Å. The Li(20)-S(7) bond length is 2.51 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(10), one S(19), one S(20), and one S(9) atom to form distorted SnS4 tetrahedra that share a cornercorner with one Li(11)S4 tetrahedra, a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one Li(9)S4 tetrahedra, an edgeedge with one Li(8)S5 square pyramid, and an edgeedge with one Li(5)S4 tetrahedra. The Sn(1)-S(10) bond length is 2.41 Å. The Sn(1)-S(19) bond length is 2.39 Å. The Sn(1)-S(20) bond length is 2.41 Å. The Sn(1)-S(9) bond length is 2.42 Å. In the second Sn site, Sn(2) is bonded to one S(15), one S(16), one S(21), and one S(22) atom to form SnS4 tetrahedra that share a cornercorner with one Li(13)S4 tetrahedra, a cornercorner with one Li(15)S4 tetrahedra, a cornercorner with one Li(17)S4 tetrahedra, a cornercorner with one Li(20)S4 tetrahedra, corners with two equivalent Li(10)S5 trigonal bipyramids, an edgeedge with one Li(4)S6 octahedra, an edgeedge with one Li(12)S4 tetrahedra, and an edgeedge with one Li(7)S4 tetrahedra. The Sn(2)-S(15) bond length is 2.43 Å. The Sn(2)-S(16) bond length is 2.39 Å. The Sn(2)-S(21) bond length is 2.44 Å. The Sn(2)-S(22) bond length is 2.42 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(2), one S(7), and one S(8) atom to form PS4 tetrahedra that share a cornercorner with one Li(8)S5 square pyramid, a cornercorner with one Li(11)S4 tetrahedra, a cornercorner with one Li(15)S4 tetrahedra, a cornercorner with one Li(20)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, and a cornercorner with one Li(9)S4 tetrahedra. The P(1)-S(1) bond length is 2.05 Å. The P(1)-S(2) bond length is 2.08 Å. The P(1)-S(7) bond length is 2.08 Å. The P(1)-S(8) bond length is 2.04 Å. In the second P site, P(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form PS4 tetrahedra that share corners with two equivalent Li(4)S6 octahedra, a cornercorner with one Li(12)S4 tetrahedra, a cornercorner with one Li(5)S4 tetrahedra, an edgeedge with one Li(13)S4 tetrahedra, an edgeedge with one Li(17)S4 tetrahedra, and an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-53°. The P(2)-S(3) bond length is 2.07 Å. The P(2)-S(4) bond length is 2.07 Å. The P(2)-S(5) bond length is 2.06 Å. The P(2)-S(6) bond length is 2.05 Å. In the third P site, P(3) is bonded to one S(11), one S(12), one S(17), and one S(18) atom to form PS4 tetrahedra that share a cornercorner with one Li(12)S4 tetrahedra, a cornercorner with one Li(7)S4 tetrahedra, a cornercorner with one Li(10)S5 trigonal bipyramid, an edgeedge with one Li(15)S4 tetrahedra, and an edgeedge with one Li(20)S4 tetrahedra. The P(3)-S(11) bond length is 2.06 Å. The P(3)-S(12) bond length is 2.06 Å. The P(3)-S(17) bond length is 2.06 Å. The P(3)-S(18) bond length is 2.08 Å. In the fourth P site, P(4) is bonded to one S(13), one S(14), one S(23), and one S(24) atom to form PS4 tetrahedra that share a cornercorner with one Li(5)S4 tetrahedra, an edgeedge with one Li(4)S6 octahedra, an edgeedge with one Li(8)S5 square pyramid, an edgeedge with one Li(11)S4 tetrahedra, and an edgeedge with one Li(9)S4 tetrahedra. The P(4)-S(13) bond length is 2.06 Å. The P(4)-S(14) bond length is 2.06 Å. The P(4)-S(23) bond length is 2.07 Å. The P(4)-S(24) bond length is 2.06 Å. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(9), and one P(1) atom. In the second S site, S(2) is bonded to one Li(18), one Li(2), one Li(6), one Li(8), and one P(1) atom to form distorted SLi4P square pyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(23)Li4P trigonal bipyramid, a cornercorner with one S(24)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(8)Li3P trigonal pyramid, an edgeedge with one S(19)Li4Sn square pyramid, an edgeedge with one S(20)Li4Sn square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, and an edgeedge with one S(7)Li4P trigonal bipyramid. In the third S site, S(3) is bonded to one Li(1), one Li(10), one Li(13), one Li(16), and one P(2) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(18)Li4P trigonal bipyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, and a cornercorner with one S(17)Li3P trigonal pyramid. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(10), one Li(12), one Li(17), and one P(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Li(13), one Li(17), one Li(4), and one P(2) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Li(14), one Li(16), one Li(4), one Li(5), and one P(2) atom. In the seventh S site, S(7) is bonded to one Li(18), one Li(20), one Li(3), one Li(7), and one P(1) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(18)Li4P trigonal bipyramid, a cornercorner with one S(14)Li3P trigonal pyramid, a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(8)Li3P trigonal pyramids, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, and an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the eighth S site, S(8) is bonded to one Li(15), one Li(19), one Li(3), and one P(1) atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(18)Li4P trigonal bipyramid, corners with two equivalent S(7)Li4P trigonal bipyramids, a cornercorner with one S(14)Li3P trigonal pyramid, a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(12)Li3P trigonal pyramids, and an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), one Li(16), one Li(5), and one Sn(1) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(13), one Li(17), one Li(8), and one Sn(1) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(10), one Li(18), one Li(20), and one P(3) atom. In the twelfth S site, S(12) is bonded to one Li(15), one Li(19), one Li(2), and one P(3) atom to form SLi3P trigonal pyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(19)Li4Sn square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, corners with two equivalent S(8)Li3P trigonal pyramids, an edgeedge with one S(18)Li4P trigonal bipyramid, and an edgeedge with one S(17)Li3P trigonal pyramid. In the thirteenth S site, S(13) is bonded to one Li(18), one Li(3), one Li(6), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(19)Li4Sn square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, a cornercorner with one S(8)Li3P trigonal pyramid, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(23)Li4P trigonal bipyramid, an edgeedge with one S(24)Li4P trigonal bipyramid, an edgeedge with one S(7)Li4P trigonal bipyramid, and an edgeedge with one S(14)Li3P trigonal pyramid. In the fourteenth S site, S(14) is bonded to one Li(11), one Li(3), one Li(9), and one P(4) atom to form SLi3P trigonal pyramids that share a cornercorner with one S(19)Li4Sn square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, a cornercorner with one S(7)Li4P trigonal bipyramid, a cornercorner with one S(22)Li4Sn trigonal bipyramid, a cornercorner with one S(8)Li3P trigonal pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, an edgeedge with one S(23)Li4P trigonal bipyramid, and an edgeedge with one S(24)Li4P trigonal bipyramid. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Li(13), one Li(16), one Li(4), one Li(7), and one Sn(2) atom. In the sixteenth S site, S(16) is bonded in a distorted see-saw-like geometry to one Li(12), one Li(17), one Li(4), and one Sn(2) atom. In the seventeenth S site, S(17) is bonded to one Li(1), one Li(15), one Li(7), and one P(3) atom to form SLi3P trigonal pyramids that share a cornercorner with one S(18)Li4P trigonal bipyramid, a cornercorner with one S(3)Li4P trigonal bipyramid, a cornercorner with one S(7)Li4P trigonal bipyramid, corners with two equivalent S(22)Li4Sn trigonal bipyramids, a cornercorner with one S(8)Li3P trigonal pyramid, and an edgeedge with one S(12)Li3P trigonal pyramid. In the eighteenth S site, S(18) is bonded to one Li(12), one Li(16), one Li(19), one Li(20), and one P(3) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(3)Li4P trigonal bipyramid, a cornercorner with one S(7)Li4P trigonal bipyramid, a cornercorner with one S(17)Li3P trigonal pyramid, a cornercorner with one S(8)Li3P trigonal pyramid, and an edgeedge with one S(12)Li3P trigonal pyramid. In the nineteenth S site, S(19) is bonded to one Li(14), one Li(2), one Li(6), one Li(9), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(23)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(14)Li3P trigonal pyramid, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(20)Li4Sn square pyramid, and an edgeedge with one S(23)Li4P trigonal bipyramid. In the twentieth S site, S(20) is bonded to one Li(11), one Li(2), one Li(5), one Li(8), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(24)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(14)Li3P trigonal pyramid, an edgeedge with one S(2)Li4P square pyramid, an edgeedge with one S(19)Li4Sn square pyramid, and an edgeedge with one S(24)Li4P trigonal bipyramid. In the twenty-first S site, S(21) is bonded in a 5-coordinate geometry to one Li(10), one Li(12), one Li(19), one Li(20), and one Sn(2) atom. In the twenty-second S site, S(22) is bonded to one Li(10), one Li(15), one Li(3), one Li(7), and one Sn(2) atom to form SLi4Sn trigonal bipyramids that share a cornercorner with one S(13)Li4P trigonal bipyramid, a cornercorner with one S(3)Li4P trigonal bipyramid, a cornercorner with one S(12)Li3P trigonal pyramid, a cornercorner with one S(14)Li3P trigonal pyramid, corners with two equivalent S(17)Li3P trigonal pyramids, an edgeedge with one S(7)Li4P trigonal bipyramid, and an edgeedge with one S(8)Li3P trigonal pyramid. In the twenty-third S site, S(23) is bonded to one Li(14), one Li(4), one Li(6), one Li(9), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(19)Li4Sn square pyramid, an edgeedge with one S(19)Li4Sn square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, an edgeedge with one S(24)Li4P trigonal bipyramid, and an edgeedge with one S(14)Li3P trigonal pyramid. In the twenty-fourth S site, S(24) is bonded to one Li(11), one Li(4), one Li(5), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one S(2)Li4P square pyramid, a cornercorner with one S(20)Li4Sn square pyramid, an edgeedge with one S(20)Li4Sn square pyramid, an edgeedge with one S(13)Li4P trigonal bipyramid, an edgeedge with one S(23)Li4P trigonal bipyramid, and an edgeedge with one S(14)Li3P trigonal pyramid.

[CIF] data_Li10Sn(PS6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.665 _cell_length_b 8.950 _cell_length_c 13.142 _cell_angle_alpha 91.999 _cell_angle_beta 90.608 _cell_angle_gamma 90.078 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li10Sn(PS6)2 _chemical_formula_sum 'Li20 Sn2 P4 S24' _cell_volume 1018.492 _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 0.989 0.517 0.950 1.0 Li Li1 1 0.964 0.517 0.428 1.0 Li Li2 1 0.511 0.964 0.547 1.0 Li Li3 1 0.497 0.996 0.052 1.0 Li Li4 1 0.262 0.287 0.158 1.0 Li Li5 1 0.742 0.748 0.283 1.0 Li Li6 1 0.214 0.817 0.753 1.0 Li Li7 1 0.231 0.759 0.253 1.0 Li Li8 1 0.753 0.219 0.352 1.0 Li Li9 1 0.462 0.515 0.751 1.0 Li Li10 1 0.230 0.227 0.367 1.0 Li Li11 1 0.736 0.258 0.858 1.0 Li Li12 1 0.245 0.761 0.006 1.0 Li Li13 1 0.740 0.261 0.131 1.0 Li Li14 1 0.765 0.727 0.688 1.0 Li Li15 1 0.220 0.259 0.920 1.0 Li Li16 1 0.748 0.761 0.008 1.0 Li Li17 1 0.244 0.720 0.485 1.0 Li Li18 1 0.784 0.216 0.625 1.0 Li Li19 1 0.241 0.213 0.649 1.0 Sn Sn20 1 0.996 0.490 0.183 1.0 Sn Sn21 1 0.510 0.990 0.815 1.0 P P22 1 0.993 0.965 0.502 1.0 P P23 1 0.492 0.516 0.993 1.0 P P24 1 0.009 0.483 0.684 1.0 P P25 1 0.488 0.009 0.311 1.0 S S26 1 0.989 0.175 0.444 1.0 S S27 1 0.005 0.795 0.391 1.0 S S28 1 0.297 0.531 0.902 1.0 S S29 1 0.683 0.530 0.901 1.0 S S30 1 0.495 0.694 0.096 1.0 S S31 1 0.487 0.312 0.059 1.0 S S32 1 0.194 0.948 0.588 1.0 S S33 1 0.802 0.946 0.590 1.0 S S34 1 0.008 0.285 0.058 1.0 S S35 1 0.001 0.723 0.098 1.0 S S36 1 0.210 0.486 0.602 1.0 S S37 1 0.817 0.491 0.590 1.0 S S38 1 0.485 0.802 0.374 1.0 S S39 1 0.496 0.177 0.422 1.0 S S40 1 0.272 0.988 0.910 1.0 S S41 1 0.726 0.002 0.930 1.0 S S42 1 0.993 0.661 0.787 1.0 S S43 1 0.003 0.283 0.760 1.0 S S44 1 0.766 0.465 0.280 1.0 S S45 1 0.214 0.478 0.298 1.0 S S46 1 0.519 0.214 0.716 1.0 S S47 1 0.491 0.780 0.695 1.0 S S48 1 0.684 0.016 0.222 1.0 S S49 1 0.294 0.031 0.220 1.0 [/CIF]

Cs2LiTlBr6

Fm-3m

cubic

Cs2LiTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Tl(1)Br6 octahedra. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Li(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), one Li(1), and one Tl(1) atom.

Cs2LiTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Li(1)Br6 octahedra, and faces with four equivalent Tl(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 3.96 Å. Li(1) is bonded to six equivalent Br(1) atoms to form LiBr6 octahedra that share corners with six equivalent Tl(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Li(1)-Br(1) bond lengths are 2.80 Å. Tl(1) is bonded to six equivalent Br(1) atoms to form TlBr6 octahedra that share corners with six equivalent Li(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tl(1)-Br(1) bond lengths are 2.80 Å. Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Li(1), and one Tl(1) atom.

[CIF] data_Cs2LiTlBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.927 _cell_length_b 7.927 _cell_length_c 7.927 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2LiTlBr6 _chemical_formula_sum 'Cs2 Li1 Tl1 Br6' _cell_volume 352.171 _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 Tl Tl3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.750 0.250 0.250 1.0 Br Br5 1 0.250 0.250 0.750 1.0 Br Br6 1 0.250 0.750 0.750 1.0 Br Br7 1 0.250 0.750 0.250 1.0 Br Br8 1 0.750 0.250 0.750 1.0 Br Br9 1 0.750 0.750 0.250 1.0 [/CIF]

AlFeY

Amm2

orthorhombic

AlFeY crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 16-coordinate geometry to one Y(1), three equivalent Y(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to three equivalent Y(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Y(1), three equivalent Y(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form distorted FeY6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Y6Fe6 cuboctahedra, corners with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Y6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Y6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Y6Fe6 cuboctahedra, faces with six equivalent Fe(2)Y6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Y6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeY6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Y6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Y6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlY6Fe6 cuboctahedra that share corners with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Y6Fe6 cuboctahedra, corners with eight equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Y6Fe6 cuboctahedra, edges with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Y6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlY6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Y6Fe6 cuboctahedra, corners with six equivalent Fe(2)Y6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Y6Fe6 cuboctahedra, faces with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlY6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Y6Fe6 cuboctahedra, corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Y6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Y6Fe6 cuboctahedra, faces with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Y6Al4Fe2 cuboctahedra.

AlFeY crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 16-coordinate geometry to one Y(1), three equivalent Y(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. The Y(1)-Y(1) bond length is 3.18 Å. There is one shorter (3.26 Å) and two longer (3.29 Å) Y(1)-Y(2) bond lengths. There is one shorter (3.08 Å) and two longer (3.19 Å) Y(1)-Fe(1) bond lengths. There are two shorter (3.12 Å) and two longer (3.15 Å) Y(1)-Fe(2) bond lengths. The Y(1)-Al(3) bond length is 3.13 Å. Both Y(1)-Al(1) bond lengths are 3.13 Å. Both Y(1)-Al(2) bond lengths are 3.14 Å. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to three equivalent Y(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Both Y(2)-Fe(2) bond lengths are 3.04 Å. There are two shorter (3.12 Å) and one longer (3.27 Å) Y(2)-Fe(1) bond length. The Y(2)-Al(1) bond length is 3.06 Å. Both Y(2)-Al(3) bond lengths are 3.19 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Y(2)-Al(2) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Y(1), three equivalent Y(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form distorted FeY6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Y6Fe6 cuboctahedra, corners with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Y6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Y6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Y6Fe6 cuboctahedra, faces with six equivalent Fe(2)Y6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Y6Al4Fe2 cuboctahedra. Both Fe(1)-Fe(2) bond lengths are 2.52 Å. The Fe(1)-Al(1) bond length is 2.59 Å. The Fe(1)-Al(3) bond length is 2.69 Å. Both Fe(1)-Al(2) bond lengths are 2.74 Å. In the second Fe site, Fe(2) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeY6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Y6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Y6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra. There is one shorter (2.64 Å) and one longer (2.76 Å) Fe(2)-Fe(2) bond length. There is one shorter (2.62 Å) and one longer (2.78 Å) Fe(2)-Al(1) bond length. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlY6Fe6 cuboctahedra that share corners with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Y6Fe6 cuboctahedra, corners with eight equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Y6Fe6 cuboctahedra, edges with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Y6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlY6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Y6Fe6 cuboctahedra, corners with six equivalent Fe(2)Y6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Y6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Y6Fe6 cuboctahedra, faces with four equivalent Al(2)Y6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra. There is one shorter (2.63 Å) and one longer (2.76 Å) Al(2)-Al(2) bond length. There is one shorter (2.65 Å) and one longer (2.76 Å) Al(2)-Al(3) bond length. In the third Al site, Al(3) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlY6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Y6Fe6 cuboctahedra, corners with four equivalent Fe(1)Y6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Y6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Y6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Y6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Y6Fe6 cuboctahedra, faces with four equivalent Fe(2)Y6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Y6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Y6Al4Fe2 cuboctahedra.

[CIF] data_YAlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.406 _cell_length_b 5.395 _cell_length_c 8.590 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.927 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAlFe _chemical_formula_sum 'Y4 Al4 Fe4' _cell_volume 217.142 _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 0.665 0.332 0.565 1.0 Y Y1 1 0.326 0.663 0.448 1.0 Y Y2 1 0.326 0.663 0.052 1.0 Y Y3 1 0.665 0.332 0.935 1.0 Al Al4 1 0.673 0.837 0.750 1.0 Al Al5 1 0.837 0.675 0.250 1.0 Al Al6 1 0.837 0.162 0.250 1.0 Al Al7 1 0.328 0.164 0.250 1.0 Fe Fe8 1 0.015 0.008 0.513 1.0 Fe Fe9 1 0.015 0.008 0.987 1.0 Fe Fe10 1 0.157 0.323 0.750 1.0 Fe Fe11 1 0.157 0.834 0.750 1.0 [/CIF]

Fe10O11F9

P1

triclinic

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(8), one F(1), one F(5), and one F(8) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(10)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(9), one F(1), one F(5), and one F(7) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(8)O4F2 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(2), one F(3), one F(6), and one F(7) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(7)O4F2 octahedra, corners with four equivalent Fe(8)O4F2 octahedra, an edgeedge with one Fe(2)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(6), one F(2), one F(6), and one F(9) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(9)O3F3 octahedra, corners with four equivalent Fe(7)O4F2 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(7), one F(2), one F(4), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(9)O3F3 octahedra, corners with four equivalent Fe(10)O4F2 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the sixth Fe site, Fe(6) is bonded to one O(4), one O(5), one O(8), one O(9), one F(1), and one F(5) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, an edgeedge with one Fe(10)O4F2 octahedra, and an edgeedge with one Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(11), one O(2), one O(6), one F(3), and one F(6) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(9)O3F3 octahedra, and an edgeedge with one Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(10), one O(5), one O(9), one F(3), and one F(7) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O3F3 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, an edgeedge with one Fe(6)O4F2 octahedra, and an edgeedge with one Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(6), one O(7), one F(2), one F(4), and one F(9) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(10)O4F2 octahedra, and an edgeedge with one Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the tenth Fe site, Fe(10) is bonded to one O(3), one O(4), one O(7), one O(8), one F(4), and one F(8) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(9)O3F3 octahedra, and an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom.

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(8), one F(1), one F(5), and one F(8) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(10)O4F2 octahedra, corners with four equivalent Fe(6)O4F2 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(4) bond length is 2.00 Å. The Fe(1)-O(8) bond length is 1.97 Å. The Fe(1)-F(1) bond length is 2.02 Å. The Fe(1)-F(5) bond length is 2.07 Å. The Fe(1)-F(8) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), one O(9), one F(1), one F(5), and one F(7) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(6)O4F2 octahedra, corners with four equivalent Fe(8)O4F2 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. The Fe(2)-O(1) bond length is 1.90 Å. The Fe(2)-O(5) bond length is 1.98 Å. The Fe(2)-O(9) bond length is 2.00 Å. The Fe(2)-F(1) bond length is 2.05 Å. The Fe(2)-F(5) bond length is 2.08 Å. The Fe(2)-F(7) bond length is 2.03 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(2), one F(3), one F(6), and one F(7) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(7)O4F2 octahedra, corners with four equivalent Fe(8)O4F2 octahedra, an edgeedge with one Fe(2)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Fe(3)-O(1) bond length is 1.96 Å. The Fe(3)-O(10) bond length is 1.92 Å. The Fe(3)-O(2) bond length is 1.93 Å. The Fe(3)-F(3) bond length is 2.07 Å. The Fe(3)-F(6) bond length is 2.12 Å. The Fe(3)-F(7) bond length is 2.15 Å. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(6), one F(2), one F(6), and one F(9) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(9)O3F3 octahedra, corners with four equivalent Fe(7)O4F2 octahedra, an edgeedge with one Fe(5)O2F4 octahedra, and an edgeedge with one Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Fe(4)-O(11) bond length is 1.96 Å. The Fe(4)-O(2) bond length is 1.92 Å. The Fe(4)-O(6) bond length is 1.96 Å. The Fe(4)-F(2) bond length is 2.13 Å. The Fe(4)-F(6) bond length is 2.06 Å. The Fe(4)-F(9) bond length is 2.18 Å. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(7), one F(2), one F(4), one F(8), and one F(9) atom to form FeO2F4 octahedra that share corners with four equivalent Fe(9)O3F3 octahedra, corners with four equivalent Fe(10)O4F2 octahedra, an edgeedge with one Fe(1)O3F3 octahedra, and an edgeedge with one Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. The Fe(5)-O(3) bond length is 1.93 Å. The Fe(5)-O(7) bond length is 1.90 Å. The Fe(5)-F(2) bond length is 2.02 Å. The Fe(5)-F(4) bond length is 2.07 Å. The Fe(5)-F(8) bond length is 2.06 Å. The Fe(5)-F(9) bond length is 2.07 Å. In the sixth Fe site, Fe(6) is bonded to one O(4), one O(5), one O(8), one O(9), one F(1), and one F(5) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(1)O3F3 octahedra, corners with four equivalent Fe(2)O3F3 octahedra, an edgeedge with one Fe(10)O4F2 octahedra, and an edgeedge with one Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. The Fe(6)-O(4) bond length is 1.93 Å. The Fe(6)-O(5) bond length is 1.91 Å. The Fe(6)-O(8) bond length is 1.93 Å. The Fe(6)-O(9) bond length is 1.91 Å. The Fe(6)-F(1) bond length is 2.15 Å. The Fe(6)-F(5) bond length is 2.12 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(11), one O(2), one O(6), one F(3), and one F(6) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(3)O3F3 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(9)O3F3 octahedra, and an edgeedge with one Fe(8)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The Fe(7)-O(10) bond length is 1.97 Å. The Fe(7)-O(11) bond length is 1.98 Å. The Fe(7)-O(2) bond length is 1.96 Å. The Fe(7)-O(6) bond length is 2.00 Å. The Fe(7)-F(3) bond length is 2.19 Å. The Fe(7)-F(6) bond length is 2.27 Å. In the eighth Fe site, Fe(8) is bonded to one O(1), one O(10), one O(5), one O(9), one F(3), and one F(7) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(2)O3F3 octahedra, corners with four equivalent Fe(3)O3F3 octahedra, an edgeedge with one Fe(6)O4F2 octahedra, and an edgeedge with one Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. The Fe(8)-O(1) bond length is 1.98 Å. The Fe(8)-O(10) bond length is 1.94 Å. The Fe(8)-O(5) bond length is 2.03 Å. The Fe(8)-O(9) bond length is 2.00 Å. The Fe(8)-F(3) bond length is 2.10 Å. The Fe(8)-F(7) bond length is 2.27 Å. In the ninth Fe site, Fe(9) is bonded to one O(11), one O(6), one O(7), one F(2), one F(4), and one F(9) atom to form FeO3F3 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(4)O3F3 octahedra, an edgeedge with one Fe(10)O4F2 octahedra, and an edgeedge with one Fe(7)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Fe(9)-O(11) bond length is 1.94 Å. The Fe(9)-O(6) bond length is 1.92 Å. The Fe(9)-O(7) bond length is 1.97 Å. The Fe(9)-F(2) bond length is 2.17 Å. The Fe(9)-F(4) bond length is 2.18 Å. The Fe(9)-F(9) bond length is 2.11 Å. In the tenth Fe site, Fe(10) is bonded to one O(3), one O(4), one O(7), one O(8), one F(4), and one F(8) atom to form FeO4F2 octahedra that share corners with four equivalent Fe(5)O2F4 octahedra, corners with four equivalent Fe(1)O3F3 octahedra, an edgeedge with one Fe(9)O3F3 octahedra, and an edgeedge with one Fe(6)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. The Fe(10)-O(3) bond length is 1.97 Å. The Fe(10)-O(4) bond length is 1.98 Å. The Fe(10)-O(7) bond length is 1.98 Å. The Fe(10)-O(8) bond length is 2.00 Å. The Fe(10)-F(4) bond length is 2.16 Å. The Fe(10)-F(8) bond length is 2.28 Å. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(10), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(6), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(7), and one Fe(9) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(7), and one Fe(8) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(10), one Fe(5), and one Fe(9) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(8) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(10), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Fe(4), one Fe(5), and one Fe(9) atom.

[CIF] data_Fe10O11F9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.741 _cell_length_b 4.740 _cell_length_c 15.352 _cell_angle_alpha 89.955 _cell_angle_beta 89.817 _cell_angle_gamma 86.494 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe10O11F9 _chemical_formula_sum 'Fe10 O11 F9' _cell_volume 344.340 _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 0.987 0.994 0.998 1.0 Fe Fe1 1 0.993 0.989 0.204 1.0 Fe Fe2 1 0.951 0.007 0.399 1.0 Fe Fe3 1 0.990 0.990 0.593 1.0 Fe Fe4 1 0.018 0.959 0.805 1.0 Fe Fe5 1 0.492 0.494 0.101 1.0 Fe Fe6 1 0.534 0.515 0.504 1.0 Fe Fe7 1 0.530 0.518 0.295 1.0 Fe Fe8 1 0.482 0.499 0.695 1.0 Fe Fe9 1 0.520 0.534 0.907 1.0 O O10 1 0.803 0.816 0.297 1.0 O O11 1 0.803 0.814 0.498 1.0 O O12 1 0.817 0.807 0.902 1.0 O O13 1 0.303 0.697 0.007 1.0 O O14 1 0.303 0.691 0.194 1.0 O O15 1 0.299 0.698 0.600 1.0 O O16 1 0.323 0.680 0.801 1.0 O O17 1 0.692 0.306 0.005 1.0 O O18 1 0.693 0.302 0.193 1.0 O O19 1 0.684 0.327 0.398 1.0 O O20 1 0.699 0.299 0.604 1.0 F F21 1 0.804 0.805 0.100 1.0 F F22 1 0.811 0.796 0.703 1.0 F F23 1 0.295 0.715 0.396 1.0 F F24 1 0.713 0.290 0.801 1.0 F F25 1 0.185 0.186 0.100 1.0 F F26 1 0.192 0.200 0.496 1.0 F F27 1 0.192 0.200 0.299 1.0 F F28 1 0.201 0.193 0.900 1.0 F F29 1 0.191 0.182 0.704 1.0 [/CIF]

MgAl(Bi3O5)4

P1

triclinic

MgAl(Bi3O5)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(20), one O(3), and one O(9) atom. Al(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are twelve inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(17), one O(4), and one O(5) atom. In the second Bi site, Bi(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(18), and one O(6) atom. In the third Bi site, Bi(3) is bonded in a 5-coordinate geometry to one O(14), one O(18), one O(19), one O(2), and one O(7) atom. In the fourth Bi site, Bi(4) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(7), one O(8), and one O(9) atom. In the fifth Bi site, Bi(5) is bonded in a 4-coordinate geometry to one O(12), one O(13), one O(16), and one O(9) atom. In the sixth Bi site, Bi(6) is bonded in a 4-coordinate geometry to one O(10), one O(20), one O(5), and one O(6) atom. In the seventh Bi site, Bi(7) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(18), one O(20), one O(4), and one O(7) atom. In the eighth Bi site, Bi(8) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(15), and one O(19) atom. In the ninth Bi site, Bi(9) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(17), one O(2), and one O(5) atom. In the tenth Bi site, Bi(10) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(14), one O(20), and one O(3) atom. In the eleventh Bi site, Bi(11) is bonded in a 4-coordinate geometry to one O(10), one O(15), one O(18), and one O(8) atom. In the twelfth Bi site, Bi(12) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(19), one O(7), and one O(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Al(1), and one Bi(8) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Al(1), one Bi(3), and one Bi(9) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Al(1), and one Bi(10) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Al(1), one Bi(1), and one Bi(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Bi(1), one Bi(6), and one Bi(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Bi(2) and one Bi(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Bi(12), one Bi(3), one Bi(4), and one Bi(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Bi(11), one Bi(12), and one Bi(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(4), and one Bi(5) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Bi(11), one Bi(12), and one Bi(6) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Bi(10), one Bi(2), one Bi(7), and one Bi(9) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Bi(10), one Bi(5), one Bi(8), and one Bi(9) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(5), and one Bi(9) atom. In the fourteenth O site, O(14) is bonded in a trigonal non-coplanar geometry to one Bi(1), one Bi(10), and one Bi(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Bi(1), one Bi(11), and one Bi(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Bi(12), one Bi(5), and one Bi(7) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Bi(1), one Bi(4), and one Bi(9) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Bi(11), one Bi(2), one Bi(3), and one Bi(7) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Bi(12), one Bi(3), and one Bi(8) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Mg(1), one Bi(10), one Bi(6), and one Bi(7) atom.

MgAl(Bi3O5)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(20), one O(3), and one O(9) atom. The Mg(1)-O(1) bond length is 1.99 Å. The Mg(1)-O(20) bond length is 1.96 Å. The Mg(1)-O(3) bond length is 2.06 Å. The Mg(1)-O(9) bond length is 1.99 Å. Al(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Al(1)-O(1) bond length is 1.81 Å. The Al(1)-O(2) bond length is 1.77 Å. The Al(1)-O(3) bond length is 1.77 Å. The Al(1)-O(4) bond length is 1.75 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(17), one O(4), and one O(5) atom. The Bi(1)-O(14) bond length is 2.48 Å. The Bi(1)-O(15) bond length is 2.20 Å. The Bi(1)-O(17) bond length is 2.22 Å. The Bi(1)-O(4) bond length is 2.60 Å. The Bi(1)-O(5) bond length is 2.12 Å. In the second Bi site, Bi(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(18), and one O(6) atom. The Bi(2)-O(11) bond length is 2.58 Å. The Bi(2)-O(13) bond length is 2.24 Å. The Bi(2)-O(18) bond length is 2.15 Å. The Bi(2)-O(6) bond length is 2.14 Å. In the third Bi site, Bi(3) is bonded in a 5-coordinate geometry to one O(14), one O(18), one O(19), one O(2), and one O(7) atom. The Bi(3)-O(14) bond length is 2.48 Å. The Bi(3)-O(18) bond length is 2.80 Å. The Bi(3)-O(19) bond length is 2.23 Å. The Bi(3)-O(2) bond length is 2.30 Å. The Bi(3)-O(7) bond length is 2.10 Å. In the fourth Bi site, Bi(4) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(7), one O(8), and one O(9) atom. The Bi(4)-O(17) bond length is 2.20 Å. The Bi(4)-O(7) bond length is 2.41 Å. The Bi(4)-O(8) bond length is 2.17 Å. The Bi(4)-O(9) bond length is 2.15 Å. In the fifth Bi site, Bi(5) is bonded in a 4-coordinate geometry to one O(12), one O(13), one O(16), and one O(9) atom. The Bi(5)-O(12) bond length is 2.45 Å. The Bi(5)-O(13) bond length is 2.41 Å. The Bi(5)-O(16) bond length is 2.22 Å. The Bi(5)-O(9) bond length is 2.26 Å. In the sixth Bi site, Bi(6) is bonded in a 4-coordinate geometry to one O(10), one O(20), one O(5), and one O(6) atom. The Bi(6)-O(10) bond length is 2.18 Å. The Bi(6)-O(20) bond length is 2.73 Å. The Bi(6)-O(5) bond length is 2.11 Å. The Bi(6)-O(6) bond length is 2.16 Å. In the seventh Bi site, Bi(7) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(18), one O(20), one O(4), and one O(7) atom. The Bi(7)-O(11) bond length is 2.16 Å. The Bi(7)-O(16) bond length is 2.78 Å. The Bi(7)-O(18) bond length is 2.67 Å. The Bi(7)-O(20) bond length is 2.24 Å. The Bi(7)-O(4) bond length is 2.21 Å. The Bi(7)-O(7) bond length is 2.62 Å. In the eighth Bi site, Bi(8) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(15), and one O(19) atom. The Bi(8)-O(1) bond length is 2.16 Å. The Bi(8)-O(12) bond length is 2.12 Å. The Bi(8)-O(15) bond length is 2.58 Å. The Bi(8)-O(19) bond length is 2.29 Å. In the ninth Bi site, Bi(9) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(17), one O(2), and one O(5) atom. The Bi(9)-O(11) bond length is 2.50 Å. The Bi(9)-O(12) bond length is 2.32 Å. The Bi(9)-O(13) bond length is 2.21 Å. The Bi(9)-O(17) bond length is 2.18 Å. The Bi(9)-O(2) bond length is 2.35 Å. The Bi(9)-O(5) bond length is 2.80 Å. In the tenth Bi site, Bi(10) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(14), one O(20), and one O(3) atom. The Bi(10)-O(11) bond length is 2.37 Å. The Bi(10)-O(12) bond length is 2.68 Å. The Bi(10)-O(14) bond length is 2.07 Å. The Bi(10)-O(20) bond length is 2.26 Å. The Bi(10)-O(3) bond length is 2.42 Å. In the eleventh Bi site, Bi(11) is bonded in a 4-coordinate geometry to one O(10), one O(15), one O(18), and one O(8) atom. The Bi(11)-O(10) bond length is 2.20 Å. The Bi(11)-O(15) bond length is 2.09 Å. The Bi(11)-O(18) bond length is 2.19 Å. The Bi(11)-O(8) bond length is 2.58 Å. In the twelfth Bi site, Bi(12) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(19), one O(7), and one O(8) atom. The Bi(12)-O(10) bond length is 2.52 Å. The Bi(12)-O(16) bond length is 2.13 Å. The Bi(12)-O(19) bond length is 2.25 Å. The Bi(12)-O(7) bond length is 2.73 Å. The Bi(12)-O(8) bond length is 2.16 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Al(1), and one Bi(8) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Al(1), one Bi(3), and one Bi(9) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Al(1), and one Bi(10) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Al(1), one Bi(1), and one Bi(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Bi(1), one Bi(6), and one Bi(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Bi(2) and one Bi(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Bi(12), one Bi(3), one Bi(4), and one Bi(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Bi(11), one Bi(12), and one Bi(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(4), and one Bi(5) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Bi(11), one Bi(12), and one Bi(6) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Bi(10), one Bi(2), one Bi(7), and one Bi(9) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Bi(10), one Bi(5), one Bi(8), and one Bi(9) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(5), and one Bi(9) atom. In the fourteenth O site, O(14) is bonded in a trigonal non-coplanar geometry to one Bi(1), one Bi(10), and one Bi(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Bi(1), one Bi(11), and one Bi(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Bi(12), one Bi(5), and one Bi(7) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Bi(1), one Bi(4), and one Bi(9) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Bi(11), one Bi(2), one Bi(3), and one Bi(7) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Bi(12), one Bi(3), and one Bi(8) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Mg(1), one Bi(10), one Bi(6), and one Bi(7) atom.

[CIF] data_MgAl(Bi3O5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.690 _cell_length_b 9.102 _cell_length_c 8.787 _cell_angle_alpha 108.126 _cell_angle_beta 110.507 _cell_angle_gamma 107.467 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl(Bi3O5)4 _chemical_formula_sum 'Mg1 Al1 Bi12 O20' _cell_volume 549.410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.157 0.112 0.331 1.0 Al Al1 1 0.991 0.991 0.969 1.0 Bi Bi2 1 0.816 0.637 0.503 1.0 Bi Bi3 1 0.245 0.769 0.887 1.0 Bi Bi4 1 0.782 0.272 0.081 1.0 Bi Bi5 1 0.632 0.484 0.794 1.0 Bi Bi6 1 0.144 0.419 0.545 1.0 Bi Bi7 1 0.689 0.850 0.219 1.0 Bi Bi8 1 0.252 0.090 0.740 1.0 Bi Bi9 1 0.295 0.448 0.160 1.0 Bi Bi10 1 0.528 0.812 0.657 1.0 Bi Bi11 1 0.114 0.755 0.304 1.0 Bi Bi12 1 0.504 0.158 0.303 1.0 Bi Bi13 1 0.855 0.211 0.709 1.0 O O14 1 0.178 0.200 0.154 1.0 O O15 1 0.792 0.017 0.944 1.0 O O16 1 0.049 0.883 0.100 1.0 O O17 1 0.023 0.950 0.777 1.0 O O18 1 0.661 0.761 0.407 1.0 O O19 1 0.402 0.780 0.143 1.0 O O20 1 0.599 0.221 0.819 1.0 O O21 1 0.754 0.383 0.637 1.0 O O22 1 0.355 0.318 0.571 1.0 O O23 1 0.753 0.119 0.374 1.0 O O24 1 0.240 0.838 0.622 1.0 O O25 1 0.277 0.565 0.398 1.0 O O26 1 0.422 0.674 0.794 1.0 O O27 1 0.849 0.581 0.224 1.0 O O28 1 0.574 0.389 0.281 1.0 O O29 1 0.128 0.340 0.756 1.0 O O30 1 0.681 0.661 0.675 1.0 O O31 1 0.441 0.040 0.015 1.0 O O32 1 0.993 0.393 0.012 1.0 O O33 1 0.059 0.974 0.439 1.0 [/CIF]

VFeVAl

Cmm2

orthorhombic

VFeVAl crystallizes in the orthorhombic Cmm2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to two equivalent V(2) and two equivalent Fe(1) atoms. In the second V site, V(2) is bonded in a distorted body-centered cubic geometry to two equivalent V(1), four equivalent V(2), and two equivalent Al(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent Al(1) atoms. Al(1) is bonded in a 2-coordinate geometry to two equivalent V(2) and two equivalent Fe(1) atoms.

VFeVAl crystallizes in the orthorhombic Cmm2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to two equivalent V(2) and two equivalent Fe(1) atoms. Both V(1)-V(2) bond lengths are 2.56 Å. Both V(1)-Fe(1) bond lengths are 2.49 Å. In the second V site, V(2) is bonded in a distorted body-centered cubic geometry to two equivalent V(1), four equivalent V(2), and two equivalent Al(1) atoms. All V(2)-V(2) bond lengths are 2.61 Å. Both V(2)-Al(1) bond lengths are 2.69 Å. Fe(1) is bonded in a 4-coordinate geometry to two equivalent V(1) and two equivalent Al(1) atoms. Both Fe(1)-Al(1) bond lengths are 2.48 Å. Al(1) is bonded in a 2-coordinate geometry to two equivalent V(2) and two equivalent Fe(1) atoms.

[CIF] data_AlV2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.609 _cell_length_b 2.609 _cell_length_c 8.084 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 106.271 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2Fe _chemical_formula_sum 'Al1 V2 Fe1' _cell_volume 52.832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.000 0.000 0.014 1.0 V V1 1 0.000 0.000 0.492 1.0 V V2 1 0.500 0.500 0.742 1.0 Fe Fe3 1 0.500 0.500 0.252 1.0 [/CIF]

YbCeRh2

Fm-3m

cubic

YbCeRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. Ce(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 Yb(1) and four equivalent Ce(1) atoms.

YbCeRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Yb(1)-Rh(1) bond lengths are 2.93 Å. Ce(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Ce(1)-Rh(1) bond lengths are 2.93 Å. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Ce(1) atoms.

[CIF] data_YbCeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.780 _cell_length_b 4.780 _cell_length_c 4.780 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCeRh2 _chemical_formula_sum 'Yb1 Ce1 Rh2' _cell_volume 77.236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Ce Ce1 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]

MgCo4(CuO4)3

Im-3

cubic

MgCo4(CuO4)3 crystallizes in the cubic Im-3 space group. Mg(1) is bonded to twelve equivalent O(1) atoms to form MgO12 cuboctahedra that share faces with eight equivalent Co(1)O6 octahedra. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Co(1), and one Cu(1) atom.

MgCo4(CuO4)3 crystallizes in the cubic Im-3 space group. Mg(1) is bonded to twelve equivalent O(1) atoms to form MgO12 cuboctahedra that share faces with eight equivalent Co(1)O6 octahedra. All Mg(1)-O(1) bond lengths are 2.53 Å. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Co(1)-O(1) bond lengths are 1.93 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.87 Å. O(1) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Co(1), and one Cu(1) atom.

[CIF] data_MgCo4(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.238 _cell_length_b 6.238 _cell_length_c 6.238 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo4(CuO4)3 _chemical_formula_sum 'Mg1 Co4 Cu3 O12' _cell_volume 186.886 _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 Co Co1 1 0.000 0.500 0.000 1.0 Co Co2 1 0.500 0.000 0.000 1.0 Co Co3 1 0.500 0.500 0.500 1.0 Co Co4 1 0.000 0.000 0.500 1.0 Cu Cu5 1 0.500 0.000 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 0.306 0.134 0.828 1.0 O O9 1 0.694 0.866 0.172 1.0 O O10 1 0.694 0.522 0.828 1.0 O O11 1 0.478 0.172 0.306 1.0 O O12 1 0.172 0.306 0.478 1.0 O O13 1 0.828 0.306 0.134 1.0 O O14 1 0.866 0.172 0.694 1.0 O O15 1 0.828 0.694 0.522 1.0 O O16 1 0.306 0.478 0.172 1.0 O O17 1 0.522 0.828 0.694 1.0 O O18 1 0.172 0.694 0.866 1.0 O O19 1 0.134 0.828 0.306 1.0 [/CIF]

Li3BiS3

Pna2_1

orthorhombic

Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing LiS4 tetrahedra. In the third Li site, Li(3) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted corner-sharing LiS4 tetrahedra. Bi(1) is bonded in a distorted T-shaped geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Bi(1) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Li(2), one Li(3), two equivalent Li(1), and one Bi(1) atom. In the third S site, S(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Bi(1) atom to form distorted corner-sharing SLi4Bi square pyramids.

Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. The Li(1)-S(3) bond length is 2.58 Å. There is one shorter (2.85 Å) and one longer (2.94 Å) Li(1)-S(1) bond length. There is one shorter (2.51 Å) and one longer (2.52 Å) Li(1)-S(2) bond length. In the second Li site, Li(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing LiS4 tetrahedra. The Li(2)-S(1) bond length is 2.43 Å. The Li(2)-S(2) bond length is 2.46 Å. There is one shorter (2.43 Å) and one longer (2.48 Å) Li(2)-S(3) bond length. In the third Li site, Li(3) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted corner-sharing LiS4 tetrahedra. The Li(3)-S(2) bond length is 2.53 Å. The Li(3)-S(3) bond length is 2.44 Å. There is one shorter (2.51 Å) and one longer (2.55 Å) Li(3)-S(1) bond length. Bi(1) is bonded in a distorted T-shaped geometry to one S(1), one S(2), and one S(3) atom. The Bi(1)-S(1) bond length is 2.60 Å. The Bi(1)-S(2) bond length is 2.57 Å. The Bi(1)-S(3) bond length is 2.59 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Bi(1) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Li(2), one Li(3), two equivalent Li(1), and one Bi(1) atom. In the third S site, S(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Bi(1) atom to form distorted corner-sharing SLi4Bi square pyramids.

[CIF] data_Li3BiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.845 _cell_length_b 7.820 _cell_length_c 10.436 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3BiS3 _chemical_formula_sum 'Li12 Bi4 S12' _cell_volume 558.583 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.040 0.067 0.771 1.0 Li Li1 1 0.342 0.094 0.316 1.0 Li Li2 1 0.377 0.248 0.620 1.0 Li Li3 1 0.877 0.252 0.120 1.0 Li Li4 1 0.842 0.406 0.816 1.0 Li Li5 1 0.540 0.433 0.271 1.0 Li Li6 1 0.460 0.567 0.771 1.0 Li Li7 1 0.158 0.594 0.316 1.0 Li Li8 1 0.123 0.748 0.620 1.0 Li Li9 1 0.623 0.752 0.120 1.0 Li Li10 1 0.658 0.906 0.816 1.0 Li Li11 1 0.960 0.933 0.271 1.0 Bi Bi12 1 0.901 0.283 0.497 1.0 Bi Bi13 1 0.401 0.217 0.997 1.0 Bi Bi14 1 0.599 0.783 0.497 1.0 Bi Bi15 1 0.099 0.717 0.997 1.0 S S16 1 0.155 0.038 0.509 1.0 S S17 1 0.696 0.149 0.316 1.0 S S18 1 0.704 0.173 0.692 1.0 S S19 1 0.204 0.327 0.192 1.0 S S20 1 0.196 0.351 0.816 1.0 S S21 1 0.655 0.462 0.009 1.0 S S22 1 0.345 0.538 0.509 1.0 S S23 1 0.804 0.649 0.316 1.0 S S24 1 0.796 0.673 0.692 1.0 S S25 1 0.296 0.827 0.192 1.0 S S26 1 0.304 0.851 0.816 1.0 S S27 1 0.845 0.962 0.009 1.0 [/CIF]

BHg2Cl

F-43m

cubic

BHg2Cl crystallizes in the cubic F-43m space group. The structure consists of four 7440-42-8 atoms inside a Hg2Cl framework. In the Hg2Cl framework, there are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Hg(2) and four equivalent Cl(1) atoms. In the second Hg site, Hg(2) is bonded to four equivalent Hg(1) atoms to form HgHg4 tetrahedra that share corners with four equivalent Cl(1)Hg4 tetrahedra, corners with twelve equivalent Hg(2)Hg4 tetrahedra, and edges with six equivalent Cl(1)Hg4 tetrahedra. Cl(1) is bonded to four equivalent Hg(1) atoms to form ClHg4 tetrahedra that share corners with four equivalent Hg(2)Hg4 tetrahedra, corners with twelve equivalent Cl(1)Hg4 tetrahedra, and edges with six equivalent Hg(2)Hg4 tetrahedra.

BHg2Cl crystallizes in the cubic F-43m space group. The structure consists of four 7440-42-8 atoms inside a Hg2Cl framework. In the Hg2Cl framework, there are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Hg(2) and four equivalent Cl(1) atoms. All Hg(1)-Hg(2) bond lengths are 3.09 Å. All Hg(1)-Cl(1) bond lengths are 3.09 Å. In the second Hg site, Hg(2) is bonded to four equivalent Hg(1) atoms to form HgHg4 tetrahedra that share corners with four equivalent Cl(1)Hg4 tetrahedra, corners with twelve equivalent Hg(2)Hg4 tetrahedra, and edges with six equivalent Cl(1)Hg4 tetrahedra. Cl(1) is bonded to four equivalent Hg(1) atoms to form ClHg4 tetrahedra that share corners with four equivalent Hg(2)Hg4 tetrahedra, corners with twelve equivalent Cl(1)Hg4 tetrahedra, and edges with six equivalent Hg(2)Hg4 tetrahedra.

[CIF] data_Hg2BCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.047 _cell_length_b 5.047 _cell_length_c 5.047 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2BCl _chemical_formula_sum 'Hg2 B1 Cl1' _cell_volume 90.890 _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 Hg Hg0 1 0.000 0.000 0.000 1.0 Hg Hg1 1 0.750 0.750 0.750 1.0 B B2 1 0.500 0.500 0.500 1.0 Cl Cl3 1 0.250 0.250 0.250 1.0 [/CIF]

Pd3Zn

Pm-3m

cubic

Pd3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Pd(1) is bonded to eight equivalent Pd(1) and four equivalent Zn(1) atoms to form distorted PdZn4Pd8 cuboctahedra that share corners with twelve equivalent Pd(1)Zn4Pd8 cuboctahedra, edges with eight equivalent Zn(1)Pd12 cuboctahedra, edges with sixteen equivalent Pd(1)Zn4Pd8 cuboctahedra, faces with four equivalent Zn(1)Pd12 cuboctahedra, and faces with fourteen equivalent Pd(1)Zn4Pd8 cuboctahedra. Zn(1) is bonded to twelve equivalent Pd(1) atoms to form ZnPd12 cuboctahedra that share corners with twelve equivalent Zn(1)Pd12 cuboctahedra, edges with twenty-four equivalent Pd(1)Zn4Pd8 cuboctahedra, faces with six equivalent Zn(1)Pd12 cuboctahedra, and faces with twelve equivalent Pd(1)Zn4Pd8 cuboctahedra.

Pd3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Pd(1) is bonded to eight equivalent Pd(1) and four equivalent Zn(1) atoms to form distorted PdZn4Pd8 cuboctahedra that share corners with twelve equivalent Pd(1)Zn4Pd8 cuboctahedra, edges with eight equivalent Zn(1)Pd12 cuboctahedra, edges with sixteen equivalent Pd(1)Zn4Pd8 cuboctahedra, faces with four equivalent Zn(1)Pd12 cuboctahedra, and faces with fourteen equivalent Pd(1)Zn4Pd8 cuboctahedra. All Pd(1)-Pd(1) bond lengths are 2.74 Å. All Pd(1)-Zn(1) bond lengths are 2.74 Å. Zn(1) is bonded to twelve equivalent Pd(1) atoms to form ZnPd12 cuboctahedra that share corners with twelve equivalent Zn(1)Pd12 cuboctahedra, edges with twenty-four equivalent Pd(1)Zn4Pd8 cuboctahedra, faces with six equivalent Zn(1)Pd12 cuboctahedra, and faces with twelve equivalent Pd(1)Zn4Pd8 cuboctahedra.

[CIF] data_ZnPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.877 _cell_length_b 3.877 _cell_length_c 3.877 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnPd3 _chemical_formula_sum 'Zn1 Pd3' _cell_volume 58.271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.000 1.0 Pd Pd1 1 0.000 0.500 0.500 1.0 Pd Pd2 1 0.500 0.000 0.500 1.0 Pd Pd3 1 0.500 0.500 0.000 1.0 [/CIF]

RbK2InF6

Fm-3m

cubic

RbK2InF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent In(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. K(1) is bonded to twelve equivalent F(1) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Rb(1)F6 octahedra, and faces with four equivalent In(1)F6 octahedra. In(1) is bonded to six equivalent F(1) atoms to form InF6 octahedra that share corners with six equivalent Rb(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Rb(1), four equivalent K(1), and one In(1) atom.

RbK2InF6 crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent In(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Rb(1)-F(1) bond lengths are 2.63 Å. K(1) is bonded to twelve equivalent F(1) atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent K(1)F12 cuboctahedra, faces with six equivalent K(1)F12 cuboctahedra, faces with four equivalent Rb(1)F6 octahedra, and faces with four equivalent In(1)F6 octahedra. All K(1)-F(1) bond lengths are 3.36 Å. In(1) is bonded to six equivalent F(1) atoms to form InF6 octahedra that share corners with six equivalent Rb(1)F6 octahedra and faces with eight equivalent K(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All In(1)-F(1) bond lengths are 2.10 Å. F(1) is bonded in a linear geometry to one Rb(1), four equivalent K(1), and one In(1) atom.

[CIF] data_K2RbInF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.694 _cell_length_b 6.694 _cell_length_c 6.694 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2RbInF6 _chemical_formula_sum 'K2 Rb1 In1 F6' _cell_volume 212.121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.750 0.750 0.750 1.0 K K1 1 0.250 0.250 0.250 1.0 Rb Rb2 1 0.500 0.500 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 F F4 1 0.778 0.222 0.222 1.0 F F5 1 0.222 0.222 0.778 1.0 F F6 1 0.222 0.778 0.778 1.0 F F7 1 0.222 0.778 0.222 1.0 F F8 1 0.778 0.222 0.778 1.0 F F9 1 0.778 0.778 0.222 1.0 [/CIF]

SnBi

I-4m2

tetragonal

SnBi is beta Sn-derived structured and crystallizes in the tetragonal I-4m2 space group. Sn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1) and four equivalent Bi(1) atoms. Bi(1) is bonded in a 6-coordinate geometry to four equivalent Sn(1) and two equivalent Bi(1) atoms.

SnBi is beta Sn-derived structured and crystallizes in the tetragonal I-4m2 space group. Sn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1) and four equivalent Bi(1) atoms. Both Sn(1)-Sn(1) bond lengths are 3.27 Å. All Sn(1)-Bi(1) bond lengths are 3.19 Å. Bi(1) is bonded in a 6-coordinate geometry to four equivalent Sn(1) and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 3.27 Å.

[CIF] data_SnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.654 _cell_length_b 4.654 _cell_length_c 4.654 _cell_angle_alpha 97.074 _cell_angle_beta 97.074 _cell_angle_gamma 138.913 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnBi _chemical_formula_sum 'Sn1 Bi1' _cell_volume 62.033 _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 Sn Sn0 1 0.000 0.000 0.000 1.0 Bi Bi1 1 0.750 0.250 0.500 1.0 [/CIF]

LaY3Ti4O12

Pm

monoclinic

LaY3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(3), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Y(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one La(1), one Y(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OLaYTi2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one Y(1), and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded to one Y(2), one Y(3), and two equivalent Ti(2) atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent O(5)LaYTi2 tetrahedra and corners with two equivalent O(8)Y2Ti2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Y(2), one Y(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.

LaY3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The La(1)-O(5) bond length is 2.47 Å. The La(1)-O(6) bond length is 2.39 Å. Both La(1)-O(1) bond lengths are 2.63 Å. Both La(1)-O(2) bond lengths are 2.42 Å. Both La(1)-O(4) bond lengths are 2.75 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Y(1)-O(5) bond length is 2.26 Å. The Y(1)-O(6) bond length is 2.31 Å. Both Y(1)-O(1) bond lengths are 2.32 Å. Both Y(1)-O(2) bond lengths are 2.53 Å. Both Y(1)-O(3) bond lengths are 2.76 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Y(2)-O(7) bond length is 2.33 Å. The Y(2)-O(8) bond length is 2.27 Å. Both Y(2)-O(2) bond lengths are 2.70 Å. Both Y(2)-O(3) bond lengths are 2.50 Å. Both Y(2)-O(4) bond lengths are 2.33 Å. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Y(3)-O(7) bond length is 2.27 Å. The Y(3)-O(8) bond length is 2.33 Å. Both Y(3)-O(1) bond lengths are 2.67 Å. Both Y(3)-O(3) bond lengths are 2.35 Å. Both Y(3)-O(4) bond lengths are 2.54 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. The Ti(1)-O(1) bond length is 2.08 Å. The Ti(1)-O(2) bond length is 2.05 Å. The Ti(1)-O(3) bond length is 2.06 Å. The Ti(1)-O(4) bond length is 2.06 Å. The Ti(1)-O(6) bond length is 2.04 Å. The Ti(1)-O(8) bond length is 2.03 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. The Ti(2)-O(1) bond length is 2.07 Å. The Ti(2)-O(2) bond length is 2.03 Å. The Ti(2)-O(3) bond length is 2.06 Å. The Ti(2)-O(4) bond length is 2.07 Å. The Ti(2)-O(5) bond length is 2.06 Å. The Ti(2)-O(7) bond length is 2.03 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(3), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Y(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one La(1), one Y(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OLaYTi2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one Y(1), and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded to one Y(2), one Y(3), and two equivalent Ti(2) atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent O(5)LaYTi2 tetrahedra and corners with two equivalent O(8)Y2Ti2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Y(2), one Y(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.

[CIF] data_LaY3Ti4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.751 _cell_length_b 5.399 _cell_length_c 5.736 _cell_angle_alpha 89.999 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY3Ti4O12 _chemical_formula_sum 'La1 Y3 Ti4 O12' _cell_volume 240.044 _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 0.483 0.435 1.0 Y Y1 1 0.000 0.022 0.930 1.0 Y Y2 1 0.500 0.521 0.574 1.0 Y Y3 1 0.500 0.982 0.071 1.0 Ti Ti4 1 0.254 0.000 0.501 1.0 Ti Ti5 1 0.747 0.499 0.000 1.0 Ti Ti6 1 0.746 0.000 0.501 1.0 Ti Ti7 1 0.253 0.499 0.000 1.0 O O8 1 0.199 0.184 0.191 1.0 O O9 1 0.797 0.301 0.707 1.0 O O10 1 0.692 0.805 0.801 1.0 O O11 1 0.309 0.691 0.303 1.0 O O12 1 0.308 0.805 0.801 1.0 O O13 1 0.691 0.691 0.303 1.0 O O14 1 0.801 0.184 0.191 1.0 O O15 1 0.203 0.301 0.707 1.0 O O16 1 0.000 0.615 0.023 1.0 O O17 1 0.000 0.912 0.541 1.0 O O18 1 0.500 0.386 0.960 1.0 O O19 1 0.500 0.119 0.457 1.0 [/CIF]

K3Cr

Fm-3m

cubic

K3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(2) and four equivalent Cr(1) atoms to form a mixture of distorted face, corner, and edge-sharing KK4Cr4 tetrahedra. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms.

K3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(2) and four equivalent Cr(1) atoms to form a mixture of distorted face, corner, and edge-sharing KK4Cr4 tetrahedra. All K(1)-K(2) bond lengths are 4.02 Å. All K(1)-Cr(1) bond lengths are 4.02 Å. In the second K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent K(1) atoms.

[CIF] data_K3Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.564 _cell_length_b 6.564 _cell_length_c 6.564 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Cr _chemical_formula_sum 'K3 Cr1' _cell_volume 200.004 _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 K K1 1 0.750 0.750 0.750 1.0 K K2 1 0.500 0.500 0.500 1.0 Cr Cr3 1 0.000 0.000 0.000 1.0 [/CIF]

SrIrIn4

Pmma

orthorhombic

SrIrIn4 crystallizes in the orthorhombic Pmma space group. Sr(1) is bonded in a 13-coordinate geometry to one Ir(1), two equivalent In(2), two equivalent In(3), and eight equivalent In(1) atoms. Ir(1) is bonded in a 9-coordinate geometry to one Sr(1), two equivalent In(2), two equivalent In(3), and four equivalent In(1) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 12-coordinate geometry to four equivalent Sr(1), two equivalent Ir(1), two equivalent In(1), two equivalent In(2), and two equivalent In(3) atoms. In the second In site, In(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), two equivalent Ir(1), and four equivalent In(1) atoms. In the third In site, In(3) is bonded in a linear geometry to two equivalent Sr(1), two equivalent Ir(1), and four equivalent In(1) atoms.

SrIrIn4 crystallizes in the orthorhombic Pmma space group. Sr(1) is bonded in a 13-coordinate geometry to one Ir(1), two equivalent In(2), two equivalent In(3), and eight equivalent In(1) atoms. The Sr(1)-Ir(1) bond length is 3.20 Å. Both Sr(1)-In(2) bond lengths are 3.38 Å. Both Sr(1)-In(3) bond lengths are 3.73 Å. There are four shorter (3.54 Å) and four longer (3.58 Å) Sr(1)-In(1) bond lengths. Ir(1) is bonded in a 9-coordinate geometry to one Sr(1), two equivalent In(2), two equivalent In(3), and four equivalent In(1) atoms. Both Ir(1)-In(2) bond lengths are 2.90 Å. Both Ir(1)-In(3) bond lengths are 2.62 Å. All Ir(1)-In(1) bond lengths are 2.85 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 12-coordinate geometry to four equivalent Sr(1), two equivalent Ir(1), two equivalent In(1), two equivalent In(2), and two equivalent In(3) atoms. There is one shorter (3.18 Å) and one longer (3.19 Å) In(1)-In(1) bond length. There is one shorter (3.24 Å) and one longer (3.36 Å) In(1)-In(2) bond length. Both In(1)-In(3) bond lengths are 3.27 Å. In the second In site, In(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), two equivalent Ir(1), and four equivalent In(1) atoms. In the third In site, In(3) is bonded in a linear geometry to two equivalent Sr(1), two equivalent Ir(1), and four equivalent In(1) atoms.

[CIF] data_SrIn4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.352 _cell_length_b 7.692 _cell_length_c 8.709 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn4Ir _chemical_formula_sum 'Sr2 In8 Ir2' _cell_volume 291.505 _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 0.000 0.606 0.750 1.0 Sr Sr1 1 0.000 0.394 0.250 1.0 In In2 1 0.500 0.692 0.433 1.0 In In3 1 0.500 0.059 0.250 1.0 In In4 1 0.500 0.308 0.933 1.0 In In5 1 0.500 0.308 0.567 1.0 In In6 1 0.500 0.941 0.750 1.0 In In7 1 0.000 0.000 0.500 1.0 In In8 1 0.000 0.000 0.000 1.0 In In9 1 0.500 0.692 0.067 1.0 Ir Ir10 1 0.000 0.810 0.250 1.0 Ir Ir11 1 0.000 0.190 0.750 1.0 [/CIF]

Na7TiNb2Si4P2O25F(O2)2

P1

triclinic

Na7TiNb2Si4P2O25F(O2)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure consists of four water atoms inside a Na7TiNb2Si4P2O25F framework. In the Na7TiNb2Si4P2O25F framework, there are seven inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(14), one O(16), one O(5), one O(6), one O(8), and one F(1) atom to form NaO5F octahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Na(4)O8 hexagonal bipyramid, a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, edges with two equivalent Na(3)O5F octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ti(1)O5F octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Na site, Na(2) is bonded to one O(11), one O(16), one O(3), one O(5), one O(6), and one O(8) atom to form NaO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, edges with two equivalent Na(1)O5F octahedra, edges with two equivalent Na(3)O5F octahedra, and edges with two equivalent Ti(1)O5F octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Na site, Na(3) is bonded to one O(11), one O(14), one O(16), one O(3), one O(8), and one F(1) atom to form NaO5F octahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Na(4)O8 hexagonal bipyramid, a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, edges with two equivalent Na(1)O5F octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ti(1)O5F octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth Na site, Na(4) is bonded to one O(1), one O(10), one O(12), one O(13), one O(14), one O(4), and two equivalent O(2) atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent Na(4)O8 hexagonal bipyramids, a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one P(2)O4 tetrahedra, edges with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-69°. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(17), one O(19), and one O(21) atom. In the sixth Na site, Na(6) is bonded to one O(15), one O(18), one O(23), one O(24), one O(7), two equivalent O(9), and one F(1) atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent Na(6)O7F hexagonal bipyramids, a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one Na(7)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, an edgeedge with one Na(7)O4 tetrahedra, edges with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the seventh Na site, Na(7) is bonded to one O(20), one O(24), one O(25), and one O(9) atom to form NaO4 tetrahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Na(6)O7F hexagonal bipyramid. Ti(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(6), and one F(1) atom to form TiO5F octahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Na(4)O8 hexagonal bipyramid, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, edges with two equivalent Na(1)O5F octahedra, edges with two equivalent Na(3)O5F octahedra, and edges with two equivalent Na(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(17), one O(4), and one O(8) atom. In the second Nb site, Nb(2) is bonded to one O(15), one O(16), one O(18), one O(22), one O(23), and one O(7) atom to form distorted NbO6 octahedra that share a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Na(6)O7F hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-61°. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(12), one O(2), and one O(3) atom to form SiO4 tetrahedra that share a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one Si(2)O4 tetrahedra, and edges with two equivalent Na(4)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 58-63°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one Si(1)O4 tetrahedra, and edges with two equivalent Na(4)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 58-66°. In the third Si site, Si(3) is bonded to one O(11), one O(18), one O(23), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, corners with two equivalent Nb(2)O6 octahedra, a cornercorner with one Na(7)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Na(6)O7F hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 30-68°. In the fourth Si site, Si(4) is bonded to one O(15), one O(5), one O(7), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, corners with two equivalent Nb(2)O6 octahedra, a cornercorner with one Na(7)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and edges with two equivalent Na(6)O7F hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-64°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(21), one O(22), one O(24), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent Na(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second P site, P(2) is bonded to one O(13), one O(17), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Na(4)O8 hexagonal bipyramid and a cornercorner with one Na(7)O4 tetrahedra. There are twenty-five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Nb(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Na(4), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(4), one Nb(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(1), and one Si(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(6), one Nb(2), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Nb(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(7), two equivalent Na(6), one Si(3), and one Si(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Nb(1), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ti(1), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Nb(1), and one Si(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Na(4) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Na(4), and one Ti(1) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(6), one Nb(2), and one Si(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Nb(2) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(5), one Nb(1), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(6), one Nb(2), and one Si(3) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Na(5) and one P(2) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one Na(7) and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Na(5) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Nb(2) and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Na(6), one Nb(2), and one Si(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(6), one Na(7), and one P(1) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Na(7) and one P(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one Na(6), and one Ti(1) atom.

Na7TiNb2Si4P2O25F(O2)2 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure consists of four water atoms inside a Na7TiNb2Si4P2O25F framework. In the Na7TiNb2Si4P2O25F framework, there are seven inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(14), one O(16), one O(5), one O(6), one O(8), and one F(1) atom to form NaO5F octahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Na(4)O8 hexagonal bipyramid, a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, edges with two equivalent Na(3)O5F octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ti(1)O5F octahedra. The corner-sharing octahedral tilt angles are 56°. The Na(1)-O(14) bond length is 2.38 Å. The Na(1)-O(16) bond length is 2.36 Å. The Na(1)-O(5) bond length is 2.36 Å. The Na(1)-O(6) bond length is 2.29 Å. The Na(1)-O(8) bond length is 2.56 Å. The Na(1)-F(1) bond length is 2.37 Å. In the second Na site, Na(2) is bonded to one O(11), one O(16), one O(3), one O(5), one O(6), and one O(8) atom to form NaO6 octahedra that share a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, edges with two equivalent Na(1)O5F octahedra, edges with two equivalent Na(3)O5F octahedra, and edges with two equivalent Ti(1)O5F octahedra. The corner-sharing octahedral tilt angles are 55°. The Na(2)-O(11) bond length is 2.55 Å. The Na(2)-O(16) bond length is 2.33 Å. The Na(2)-O(3) bond length is 2.60 Å. The Na(2)-O(5) bond length is 2.60 Å. The Na(2)-O(6) bond length is 2.53 Å. The Na(2)-O(8) bond length is 2.35 Å. In the third Na site, Na(3) is bonded to one O(11), one O(14), one O(16), one O(3), one O(8), and one F(1) atom to form NaO5F octahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Na(4)O8 hexagonal bipyramid, a cornercorner with one Nb(2)O6 octahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, edges with two equivalent Na(1)O5F octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ti(1)O5F octahedra. The corner-sharing octahedral tilt angles are 61°. The Na(3)-O(11) bond length is 2.34 Å. The Na(3)-O(14) bond length is 2.45 Å. The Na(3)-O(16) bond length is 2.56 Å. The Na(3)-O(3) bond length is 2.31 Å. The Na(3)-O(8) bond length is 2.41 Å. The Na(3)-F(1) bond length is 2.28 Å. In the fourth Na site, Na(4) is bonded to one O(1), one O(10), one O(12), one O(13), one O(14), one O(4), and two equivalent O(2) atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent Na(4)O8 hexagonal bipyramids, a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one P(2)O4 tetrahedra, edges with two equivalent Si(1)O4 tetrahedra, and edges with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-69°. The Na(4)-O(1) bond length is 2.54 Å. The Na(4)-O(10) bond length is 2.84 Å. The Na(4)-O(12) bond length is 2.76 Å. The Na(4)-O(13) bond length is 2.37 Å. The Na(4)-O(14) bond length is 2.47 Å. The Na(4)-O(4) bond length is 2.56 Å. There is one shorter (2.77 Å) and one longer (2.78 Å) Na(4)-O(2) bond length. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(17), one O(19), and one O(21) atom. The Na(5)-O(1) bond length is 2.52 Å. The Na(5)-O(10) bond length is 2.58 Å. The Na(5)-O(12) bond length is 2.70 Å. The Na(5)-O(17) bond length is 2.47 Å. The Na(5)-O(19) bond length is 2.30 Å. The Na(5)-O(21) bond length is 2.29 Å. In the sixth Na site, Na(6) is bonded to one O(15), one O(18), one O(23), one O(24), one O(7), two equivalent O(9), and one F(1) atom to form distorted NaO7F hexagonal bipyramids that share corners with two equivalent Na(6)O7F hexagonal bipyramids, a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one Na(7)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, an edgeedge with one Na(7)O4 tetrahedra, edges with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-67°. The Na(6)-O(15) bond length is 2.60 Å. The Na(6)-O(18) bond length is 2.50 Å. The Na(6)-O(23) bond length is 2.67 Å. The Na(6)-O(24) bond length is 2.39 Å. The Na(6)-O(7) bond length is 2.77 Å. There is one shorter (2.77 Å) and one longer (2.78 Å) Na(6)-O(9) bond length. The Na(6)-F(1) bond length is 2.34 Å. In the seventh Na site, Na(7) is bonded to one O(20), one O(24), one O(25), and one O(9) atom to form NaO4 tetrahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one Na(6)O7F hexagonal bipyramid. The Na(7)-O(20) bond length is 2.29 Å. The Na(7)-O(24) bond length is 2.29 Å. The Na(7)-O(25) bond length is 2.29 Å. The Na(7)-O(9) bond length is 2.43 Å. Ti(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(6), and one F(1) atom to form TiO5F octahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Na(4)O8 hexagonal bipyramid, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, edges with two equivalent Na(1)O5F octahedra, edges with two equivalent Na(3)O5F octahedra, and edges with two equivalent Na(2)O6 octahedra. The Ti(1)-O(11) bond length is 2.01 Å. The Ti(1)-O(14) bond length is 1.72 Å. The Ti(1)-O(3) bond length is 2.07 Å. The Ti(1)-O(5) bond length is 2.05 Å. The Ti(1)-O(6) bond length is 2.04 Å. The Ti(1)-F(1) bond length is 2.20 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(17), one O(4), and one O(8) atom. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(10) bond length is 2.02 Å. The Nb(1)-O(12) bond length is 2.03 Å. The Nb(1)-O(17) bond length is 2.45 Å. The Nb(1)-O(4) bond length is 2.00 Å. The Nb(1)-O(8) bond length is 1.79 Å. In the second Nb site, Nb(2) is bonded to one O(15), one O(16), one O(18), one O(22), one O(23), and one O(7) atom to form distorted NbO6 octahedra that share a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Na(6)O7F hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-61°. The Nb(2)-O(15) bond length is 2.04 Å. The Nb(2)-O(16) bond length is 1.79 Å. The Nb(2)-O(18) bond length is 2.01 Å. The Nb(2)-O(22) bond length is 2.45 Å. The Nb(2)-O(23) bond length is 2.01 Å. The Nb(2)-O(7) bond length is 2.02 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(12), one O(2), and one O(3) atom to form SiO4 tetrahedra that share a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one Si(2)O4 tetrahedra, and edges with two equivalent Na(4)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 58-63°. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(12) bond length is 1.65 Å. The Si(1)-O(2) bond length is 1.67 Å. The Si(1)-O(3) bond length is 1.62 Å. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, a cornercorner with one Si(1)O4 tetrahedra, and edges with two equivalent Na(4)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 58-66°. The Si(2)-O(10) bond length is 1.63 Å. The Si(2)-O(2) bond length is 1.66 Å. The Si(2)-O(4) bond length is 1.64 Å. The Si(2)-O(6) bond length is 1.62 Å. In the third Si site, Si(3) is bonded to one O(11), one O(18), one O(23), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Na(3)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, corners with two equivalent Nb(2)O6 octahedra, a cornercorner with one Na(7)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and edges with two equivalent Na(6)O7F hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 30-68°. The Si(3)-O(11) bond length is 1.62 Å. The Si(3)-O(18) bond length is 1.63 Å. The Si(3)-O(23) bond length is 1.63 Å. The Si(3)-O(9) bond length is 1.67 Å. In the fourth Si site, Si(4) is bonded to one O(15), one O(5), one O(7), and one O(9) atom to form SiO4 tetrahedra that share a cornercorner with one Na(1)O5F octahedra, a cornercorner with one Na(2)O6 octahedra, a cornercorner with one Ti(1)O5F octahedra, corners with two equivalent Nb(2)O6 octahedra, a cornercorner with one Na(7)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and edges with two equivalent Na(6)O7F hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 34-64°. The Si(4)-O(15) bond length is 1.64 Å. The Si(4)-O(5) bond length is 1.63 Å. The Si(4)-O(7) bond length is 1.64 Å. The Si(4)-O(9) bond length is 1.68 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(21), one O(22), one O(24), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Na(6)O7F hexagonal bipyramid, a cornercorner with one Nb(2)O6 octahedra, and corners with two equivalent Na(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The P(1)-O(21) bond length is 1.57 Å. The P(1)-O(22) bond length is 1.58 Å. The P(1)-O(24) bond length is 1.52 Å. The P(1)-O(25) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(13), one O(17), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Na(4)O8 hexagonal bipyramid and a cornercorner with one Na(7)O4 tetrahedra. The P(2)-O(13) bond length is 1.55 Å. The P(2)-O(17) bond length is 1.55 Å. The P(2)-O(19) bond length is 1.57 Å. The P(2)-O(20) bond length is 1.57 Å. There are twenty-five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Nb(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Na(4), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(4), one Nb(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(1), and one Si(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(6), one Nb(2), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Nb(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(7), two equivalent Na(6), one Si(3), and one Si(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Nb(1), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ti(1), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Nb(1), and one Si(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Na(4) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Na(4), and one Ti(1) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(6), one Nb(2), and one Si(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Nb(2) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(5), one Nb(1), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(6), one Nb(2), and one Si(3) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Na(5) and one P(2) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one Na(7) and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Na(5) and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Nb(2) and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Na(6), one Nb(2), and one Si(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(6), one Na(7), and one P(1) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Na(7) and one P(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one Na(6), and one Ti(1) atom.

[CIF] data_Na7TiNb2Si4P2O29F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.545 _cell_length_b 7.280 _cell_length_c 14.725 _cell_angle_alpha 92.132 _cell_angle_beta 95.521 _cell_angle_gamma 90.446 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na7TiNb2Si4P2O29F _chemical_formula_sum 'Na7 Ti1 Nb2 Si4 P2 O29 F1' _cell_volume 591.238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.376 0.124 0.442 1.0 Na Na1 1 0.874 0.385 0.442 1.0 Na Na2 1 0.382 0.652 0.440 1.0 Na Na3 1 0.169 0.871 0.197 1.0 Na Na4 1 0.691 0.380 0.078 1.0 Na Na5 1 0.576 0.888 0.675 1.0 Na Na6 1 0.042 0.865 0.837 1.0 Ti Ti7 1 0.901 0.887 0.432 1.0 Nb Nb8 1 0.178 0.376 0.229 1.0 Nb Nb9 1 0.570 0.395 0.652 1.0 Si Si10 1 0.691 0.663 0.247 1.0 Si Si11 1 0.678 0.089 0.254 1.0 Si Si12 1 0.067 0.684 0.626 1.0 Si Si13 1 0.058 0.106 0.634 1.0 P P14 1 0.566 0.625 0.877 1.0 P P15 1 0.184 0.150 0.003 1.0 O O16 1 0.926 0.575 0.202 1.0 O O17 1 0.671 0.876 0.209 1.0 O O18 1 0.714 0.675 0.358 1.0 O O19 1 0.414 0.172 0.217 1.0 O O20 1 0.033 0.092 0.523 1.0 O O21 1 0.712 0.087 0.364 1.0 O O22 1 0.312 0.208 0.674 1.0 O O23 1 0.200 0.394 0.351 1.0 O O24 1 0.075 0.895 0.676 1.0 O O25 1 0.895 0.197 0.211 1.0 O O26 1 0.033 0.691 0.516 1.0 O O27 1 0.442 0.556 0.203 1.0 O O28 1 0.110 0.967 0.044 1.0 O O29 1 0.133 0.887 0.363 1.0 O O30 1 0.820 0.194 0.677 1.0 O O31 1 0.547 0.378 0.530 1.0 O O32 1 0.123 0.319 0.064 1.0 O O33 1 0.328 0.598 0.661 1.0 O O34 1 0.466 0.149 0.998 1.0 O O35 1 0.052 0.154 0.904 1.0 O O36 1 0.699 0.609 0.976 1.0 O O37 1 0.624 0.448 0.819 1.0 O O38 1 0.840 0.582 0.667 1.0 O O39 1 0.637 0.796 0.830 1.0 O O40 1 0.285 0.628 0.886 1.0 O O41 1 0.117 0.619 0.011 1.0 O O42 1 0.052 0.384 0.815 1.0 O O43 1 0.633 0.156 0.870 1.0 O O44 1 0.711 0.897 0.044 1.0 F F45 1 0.597 0.887 0.517 1.0 [/CIF]

Sm2SiTeO4

Pbcm

orthorhombic

Sm2SiTeO4 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to four equivalent Te(1), two equivalent O(2), and four equivalent O(1) atoms. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to three equivalent Te(1), two equivalent O(1), and four equivalent O(2) atoms. Si(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Te(1) is bonded in a 7-coordinate geometry to three equivalent Sm(2) and four equivalent Sm(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sm(2), two equivalent Sm(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sm(1), two equivalent Sm(2), and one Si(1) atom.

Sm2SiTeO4 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to four equivalent Te(1), two equivalent O(2), and four equivalent O(1) atoms. There are two shorter (3.29 Å) and two longer (3.65 Å) Sm(1)-Te(1) bond lengths. Both Sm(1)-O(2) bond lengths are 2.47 Å. There are two shorter (2.45 Å) and two longer (2.50 Å) Sm(1)-O(1) bond lengths. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to three equivalent Te(1), two equivalent O(1), and four equivalent O(2) atoms. There are a spread of Sm(2)-Te(1) bond distances ranging from 3.14-3.33 Å. Both Sm(2)-O(1) bond lengths are 2.60 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Sm(2)-O(2) bond lengths. Si(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Si(1)-O(1) bond lengths are 1.63 Å. Both Si(1)-O(2) bond lengths are 1.65 Å. Te(1) is bonded in a 7-coordinate geometry to three equivalent Sm(2) and four equivalent Sm(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sm(2), two equivalent Sm(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sm(1), two equivalent Sm(2), and one Si(1) atom.

[CIF] data_Sm2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.234 _cell_length_b 7.100 _cell_length_c 11.126 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2SiTeO4 _chemical_formula_sum 'Sm8 Si4 Te4 O16' _cell_volume 492.414 _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 Sm Sm0 1 0.388 0.750 0.500 1.0 Sm Sm1 1 0.388 0.750 0.000 1.0 Sm Sm2 1 0.612 0.250 0.500 1.0 Sm Sm3 1 0.612 0.250 0.000 1.0 Sm Sm4 1 0.888 0.964 0.750 1.0 Sm Sm5 1 0.888 0.536 0.250 1.0 Sm Sm6 1 0.112 0.464 0.750 1.0 Sm Sm7 1 0.112 0.036 0.250 1.0 Si Si8 1 0.113 0.250 0.000 1.0 Si Si9 1 0.887 0.750 0.000 1.0 Si Si10 1 0.887 0.750 0.500 1.0 Si Si11 1 0.113 0.250 0.500 1.0 Te Te12 1 0.596 0.583 0.750 1.0 Te Te13 1 0.596 0.917 0.250 1.0 Te Te14 1 0.404 0.083 0.750 1.0 Te Te15 1 0.404 0.417 0.250 1.0 O O16 1 0.270 0.075 0.465 1.0 O O17 1 0.270 0.425 0.535 1.0 O O18 1 0.730 0.575 0.035 1.0 O O19 1 0.730 0.925 0.965 1.0 O O20 1 0.730 0.925 0.535 1.0 O O21 1 0.730 0.575 0.465 1.0 O O22 1 0.270 0.425 0.965 1.0 O O23 1 0.270 0.075 0.035 1.0 O O24 1 0.050 0.767 0.384 1.0 O O25 1 0.050 0.767 0.116 1.0 O O26 1 0.950 0.267 0.116 1.0 O O27 1 0.950 0.233 0.884 1.0 O O28 1 0.950 0.233 0.616 1.0 O O29 1 0.950 0.267 0.384 1.0 O O30 1 0.050 0.733 0.884 1.0 O O31 1 0.050 0.733 0.616 1.0 [/CIF]

Ba2LaMn2O7

I4/mmm

tetragonal

Ba2LaMn2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Ba(1) and one Mn(1) atom to form distorted OBa5Mn octahedra that share corners with four equivalent O(1)Ba5Mn octahedra, corners with twelve equivalent O(2)Ba2La2Mn2 octahedra, edges with eight equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-58°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted OBa2La2Mn2 octahedra that share corners with six equivalent O(1)Ba5Mn octahedra, corners with eight equivalent O(2)Ba2La2Mn2 octahedra, edges with three equivalent O(2)Ba2La2Mn2 octahedra, faces with two equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms.

Ba2LaMn2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 2.83 Å. There is one shorter (2.78 Å) and four longer (2.84 Å) Ba(1)-O(1) bond lengths. La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. All La(1)-O(3) bond lengths are 2.83 Å. All La(1)-O(2) bond lengths are 2.70 Å. Mn(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Mn(1)-O(1) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 1.96 Å. All Mn(1)-O(2) bond lengths are 2.01 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Ba(1) and one Mn(1) atom to form distorted OBa5Mn octahedra that share corners with four equivalent O(1)Ba5Mn octahedra, corners with twelve equivalent O(2)Ba2La2Mn2 octahedra, edges with eight equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 4-58°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted OBa2La2Mn2 octahedra that share corners with six equivalent O(1)Ba5Mn octahedra, corners with eight equivalent O(2)Ba2La2Mn2 octahedra, edges with three equivalent O(2)Ba2La2Mn2 octahedra, faces with two equivalent O(1)Ba5Mn octahedra, and faces with four equivalent O(2)Ba2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms.

[CIF] data_Ba2LaMn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.868 _cell_length_b 10.868 _cell_length_c 10.868 _cell_angle_alpha 158.750 _cell_angle_beta 158.750 _cell_angle_gamma 30.230 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LaMn2O7 _chemical_formula_sum 'Ba2 La1 Mn2 O7' _cell_volume 168.527 _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 0.681 0.681 0.000 1.0 Ba Ba1 1 0.319 0.319 0.000 1.0 La La2 1 0.500 0.500 0.000 1.0 Mn Mn3 1 0.907 0.907 0.000 1.0 Mn Mn4 1 0.093 0.093 0.000 1.0 O O5 1 0.814 0.814 0.000 1.0 O O6 1 0.186 0.186 0.000 1.0 O O7 1 0.914 0.414 0.500 1.0 O O8 1 0.414 0.914 0.500 1.0 O O9 1 0.086 0.586 0.500 1.0 O O10 1 0.586 0.086 0.500 1.0 O O11 1 0.000 0.000 0.000 1.0 [/CIF]

MgMn4Cd2O8

P1

triclinic

MgMn4Cd2O8 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form distorted MgO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with two equivalent Cd(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-65°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cd(1)O4 tetrahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and one O(8) atom. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(8) atom. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cd(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form CdO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-77°. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Cd(2) atom to form OMn3Cd tetrahedra that share a cornercorner with one O(3)Mn3Cd tetrahedra, corners with two equivalent O(8)MgMn3Cd trigonal bipyramids, corners with three equivalent O(4)MgMn3Cd trigonal bipyramids, and an edgeedge with one O(3)Mn3Cd tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(3), one Mn(4), and one Cd(1) atom. In the third O site, O(3) is bonded to one Mn(2), one Mn(3), one Mn(4), and one Cd(2) atom to form OMn3Cd tetrahedra that share a cornercorner with one O(1)Mn3Cd tetrahedra, corners with two equivalent O(4)MgMn3Cd trigonal bipyramids, corners with three equivalent O(8)MgMn3Cd trigonal bipyramids, and an edgeedge with one O(1)Mn3Cd tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cd(1) atom to form distorted OMgMn3Cd trigonal bipyramids that share corners with two equivalent O(3)Mn3Cd tetrahedra, corners with three equivalent O(1)Mn3Cd tetrahedra, a cornercorner with one O(8)MgMn3Cd trigonal bipyramid, and a faceface with one O(8)MgMn3Cd trigonal bipyramid. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Cd(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Cd(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one Mn(4), and one Cd(1) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Mn(2), one Mn(3), one Mn(4), and one Cd(1) atom to form distorted OMgMn3Cd trigonal bipyramids that share corners with two equivalent O(1)Mn3Cd tetrahedra, corners with three equivalent O(3)Mn3Cd tetrahedra, a cornercorner with one O(4)MgMn3Cd trigonal bipyramid, and a faceface with one O(4)MgMn3Cd trigonal bipyramid.

MgMn4Cd2O8 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form distorted MgO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with two equivalent Cd(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-65°. The Mg(1)-O(4) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 1.96 Å. The Mg(1)-O(6) bond length is 1.97 Å. The Mg(1)-O(8) bond length is 2.11 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cd(1)O4 tetrahedra, and edges with two equivalent Mn(4)O6 octahedra. The Mn(1)-O(1) bond length is 1.98 Å. The Mn(1)-O(2) bond length is 1.99 Å. The Mn(1)-O(4) bond length is 2.11 Å. The Mn(1)-O(5) bond length is 1.98 Å. The Mn(1)-O(6) bond length is 2.46 Å. The Mn(1)-O(7) bond length is 2.52 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and one O(8) atom. The Mn(2)-O(1) bond length is 2.14 Å. The Mn(2)-O(3) bond length is 2.07 Å. The Mn(2)-O(4) bond length is 2.31 Å. The Mn(2)-O(7) bond length is 2.03 Å. The Mn(2)-O(8) bond length is 2.17 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(8) atom. The Mn(3)-O(1) bond length is 2.07 Å. The Mn(3)-O(2) bond length is 2.02 Å. The Mn(3)-O(3) bond length is 2.13 Å. The Mn(3)-O(4) bond length is 2.20 Å. The Mn(3)-O(8) bond length is 2.26 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cd(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. The Mn(4)-O(2) bond length is 2.48 Å. The Mn(4)-O(3) bond length is 1.99 Å. The Mn(4)-O(5) bond length is 2.37 Å. The Mn(4)-O(6) bond length is 2.00 Å. The Mn(4)-O(7) bond length is 1.99 Å. The Mn(4)-O(8) bond length is 2.15 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form CdO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-77°. The Cd(1)-O(2) bond length is 2.26 Å. The Cd(1)-O(4) bond length is 2.23 Å. The Cd(1)-O(7) bond length is 2.25 Å. The Cd(1)-O(8) bond length is 2.22 Å. In the second Cd site, Cd(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. The Cd(2)-O(1) bond length is 2.13 Å. The Cd(2)-O(3) bond length is 2.13 Å. The Cd(2)-O(5) bond length is 2.39 Å. The Cd(2)-O(6) bond length is 2.43 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Cd(2) atom to form OMn3Cd tetrahedra that share a cornercorner with one O(3)Mn3Cd tetrahedra, corners with two equivalent O(8)MgMn3Cd trigonal bipyramids, corners with three equivalent O(4)MgMn3Cd trigonal bipyramids, and an edgeedge with one O(3)Mn3Cd tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(3), one Mn(4), and one Cd(1) atom. In the third O site, O(3) is bonded to one Mn(2), one Mn(3), one Mn(4), and one Cd(2) atom to form OMn3Cd tetrahedra that share a cornercorner with one O(1)Mn3Cd tetrahedra, corners with two equivalent O(4)MgMn3Cd trigonal bipyramids, corners with three equivalent O(8)MgMn3Cd trigonal bipyramids, and an edgeedge with one O(1)Mn3Cd tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), one Mn(2), one Mn(3), and one Cd(1) atom to form distorted OMgMn3Cd trigonal bipyramids that share corners with two equivalent O(3)Mn3Cd tetrahedra, corners with three equivalent O(1)Mn3Cd tetrahedra, a cornercorner with one O(8)MgMn3Cd trigonal bipyramid, and a faceface with one O(8)MgMn3Cd trigonal bipyramid. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Cd(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(4), and one Cd(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one Mn(4), and one Cd(1) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Mn(2), one Mn(3), one Mn(4), and one Cd(1) atom to form distorted OMgMn3Cd trigonal bipyramids that share corners with two equivalent O(1)Mn3Cd tetrahedra, corners with three equivalent O(3)Mn3Cd tetrahedra, a cornercorner with one O(4)MgMn3Cd trigonal bipyramid, and a faceface with one O(4)MgMn3Cd trigonal bipyramid.

[CIF] data_MgMn4Cd2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.682 _cell_length_b 6.348 _cell_length_c 6.629 _cell_angle_alpha 120.926 _cell_angle_beta 123.088 _cell_angle_gamma 85.593 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn4Cd2O8 _chemical_formula_sum 'Mg1 Mn4 Cd2 O8' _cell_volume 193.814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.156 0.407 0.294 1.0 Mn Mn1 1 0.004 0.988 0.485 1.0 Mn Mn2 1 0.940 0.918 0.890 1.0 Mn Mn3 1 0.927 0.460 0.860 1.0 Mn Mn4 1 0.478 0.991 0.483 1.0 Cd Cd5 1 0.576 0.325 0.147 1.0 Cd Cd6 1 0.448 0.699 0.902 1.0 O O7 1 0.827 0.779 0.057 1.0 O O8 1 0.748 0.178 0.433 1.0 O O9 1 0.223 0.763 0.052 1.0 O O10 1 0.170 0.215 0.937 1.0 O O11 1 0.244 0.782 0.533 1.0 O O12 1 0.284 0.247 0.511 1.0 O O13 1 0.689 0.754 0.454 1.0 O O14 1 0.773 0.233 0.943 1.0 [/CIF]

Mn2RuSi

F-43m

cubic

Mn2RuSi crystallizes in the cubic F-43m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 14-coordinate geometry to four equivalent Mn(2), six equivalent Ru(1), and four equivalent Si(1) atoms. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1) and four equivalent Ru(1) atoms to form distorted edge-sharing MnMn4Ru4 tetrahedra. Ru(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(2), six equivalent Mn(1), and four equivalent Si(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(1) and four equivalent Ru(1) atoms.

Mn2RuSi crystallizes in the cubic F-43m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 14-coordinate geometry to four equivalent Mn(2), six equivalent Ru(1), and four equivalent Si(1) atoms. All Mn(1)-Mn(2) bond lengths are 2.51 Å. All Mn(1)-Ru(1) bond lengths are 2.90 Å. All Mn(1)-Si(1) bond lengths are 2.51 Å. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1) and four equivalent Ru(1) atoms to form distorted edge-sharing MnMn4Ru4 tetrahedra. All Mn(2)-Ru(1) bond lengths are 2.51 Å. Ru(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(2), six equivalent Mn(1), and four equivalent Si(1) atoms. All Ru(1)-Si(1) bond lengths are 2.51 Å. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(1) and four equivalent Ru(1) atoms.

[CIF] data_Mn2SiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.105 _cell_length_b 4.105 _cell_length_c 4.105 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2SiRu _chemical_formula_sum 'Mn2 Si1 Ru1' _cell_volume 48.900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.750 0.750 0.750 1.0 Si Si2 1 0.250 0.250 0.250 1.0 Ru Ru3 1 0.500 0.500 0.500 1.0 [/CIF]

Nd3Ru4Al12

P6_3/mmc

hexagonal

Nd3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. Nd(1) is bonded in a 15-coordinate geometry to four equivalent Ru(1), one Al(4), two equivalent Al(1), two equivalent Al(3), and six equivalent Al(2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a body-centered cubic geometry to two equivalent Al(4) and six equivalent Al(2) atoms. In the second Ru site, Ru(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to three equivalent Nd(1) and three equivalent Ru(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Nd(1), one Ru(2), and two equivalent Ru(1) atoms. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to two equivalent Nd(1) and two equivalent Ru(1) atoms. In the fourth Al site, Al(4) is bonded to three equivalent Nd(1) and two equivalent Ru(2) atoms to form distorted corner-sharing AlNd3Ru2 trigonal bipyramids.

Nd3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. Nd(1) is bonded in a 15-coordinate geometry to four equivalent Ru(1), one Al(4), two equivalent Al(1), two equivalent Al(3), and six equivalent Al(2) atoms. All Nd(1)-Ru(1) bond lengths are 3.39 Å. The Nd(1)-Al(4) bond length is 2.96 Å. Both Nd(1)-Al(1) bond lengths are 3.21 Å. Both Nd(1)-Al(3) bond lengths are 3.07 Å. There are two shorter (3.17 Å) and four longer (3.23 Å) Nd(1)-Al(2) bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a body-centered cubic geometry to two equivalent Al(4) and six equivalent Al(2) atoms. Both Ru(2)-Al(4) bond lengths are 2.41 Å. All Ru(2)-Al(2) bond lengths are 2.59 Å. In the second Ru site, Ru(1) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Both Ru(1)-Al(1) bond lengths are 2.55 Å. Both Ru(1)-Al(3) bond lengths are 2.59 Å. All Ru(1)-Al(2) bond lengths are 2.69 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal planar geometry to three equivalent Nd(1) and three equivalent Ru(1) atoms. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to three equivalent Nd(1), one Ru(2), and two equivalent Ru(1) atoms. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to two equivalent Nd(1) and two equivalent Ru(1) atoms. In the fourth Al site, Al(4) is bonded to three equivalent Nd(1) and two equivalent Ru(2) atoms to form distorted corner-sharing AlNd3Ru2 trigonal bipyramids.

[CIF] data_Nd3(Al3Ru)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.849 _cell_length_b 8.849 _cell_length_c 9.642 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3(Al3Ru)4 _chemical_formula_sum 'Nd6 Al24 Ru8' _cell_volume 653.900 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.193 0.386 0.250 1.0 Nd Nd1 1 0.807 0.614 0.750 1.0 Nd Nd2 1 0.614 0.807 0.250 1.0 Nd Nd3 1 0.386 0.193 0.750 1.0 Nd Nd4 1 0.193 0.807 0.250 1.0 Nd Nd5 1 0.807 0.193 0.750 1.0 Al Al6 1 0.333 0.667 0.003 1.0 Al Al7 1 0.667 0.333 0.997 1.0 Al Al8 1 0.667 0.333 0.503 1.0 Al Al9 1 0.333 0.667 0.497 1.0 Al Al10 1 0.162 0.325 0.575 1.0 Al Al11 1 0.838 0.675 0.425 1.0 Al Al12 1 0.675 0.838 0.575 1.0 Al Al13 1 0.838 0.675 0.075 1.0 Al Al14 1 0.325 0.162 0.425 1.0 Al Al15 1 0.162 0.325 0.925 1.0 Al Al16 1 0.162 0.838 0.575 1.0 Al Al17 1 0.325 0.162 0.075 1.0 Al Al18 1 0.838 0.162 0.425 1.0 Al Al19 1 0.675 0.838 0.925 1.0 Al Al20 1 0.838 0.162 0.075 1.0 Al Al21 1 0.162 0.838 0.925 1.0 Al Al22 1 0.563 0.125 0.250 1.0 Al Al23 1 0.437 0.875 0.750 1.0 Al Al24 1 0.875 0.437 0.250 1.0 Al Al25 1 0.125 0.563 0.750 1.0 Al Al26 1 0.563 0.437 0.250 1.0 Al Al27 1 0.437 0.563 0.750 1.0 Al Al28 1 0.000 1.000 0.250 1.0 Al Al29 1 0.000 0.000 0.750 1.0 Ru Ru30 1 0.500 0.000 1.000 1.0 Ru Ru31 1 1.000 0.500 1.000 1.0 Ru Ru32 1 0.500 0.000 0.500 1.0 Ru Ru33 1 0.500 0.500 1.000 1.0 Ru Ru34 1 1.000 0.500 0.500 1.0 Ru Ru35 1 0.500 0.500 0.500 1.0 Ru Ru36 1 1.000 0.000 1.000 1.0 Ru Ru37 1 1.000 1.000 0.500 1.0 [/CIF]

LiVOPO4

Pnma

orthorhombic

LiVOPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-73°. V(1) 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 four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent V(1) and one P(1) atom.

LiVOPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-73°. The Li(1)-O(1) bond length is 1.84 Å. The Li(1)-O(2) bond length is 2.03 Å. Both Li(1)-O(3) bond lengths are 1.98 Å. V(1) 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 four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. Both V(1)-O(2) bond lengths are 1.86 Å. Both V(1)-O(3) bond lengths are 2.00 Å. Both V(1)-O(4) bond lengths are 2.09 Å. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(4) bond length is 1.61 Å. Both P(1)-O(3) bond lengths are 1.57 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent V(1) and one P(1) atom.

[CIF] data_LiVPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.029 _cell_length_b 7.621 _cell_length_c 7.856 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVPO5 _chemical_formula_sum 'Li4 V4 P4 O20' _cell_volume 360.959 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.135 0.665 1.0 Li Li1 1 0.750 0.365 0.165 1.0 Li Li2 1 0.250 0.635 0.835 1.0 Li Li3 1 0.750 0.865 0.335 1.0 V V4 1 0.000 0.000 0.000 1.0 V V5 1 0.500 0.000 0.000 1.0 V V6 1 0.000 0.500 0.500 1.0 V V7 1 0.500 0.500 0.500 1.0 P P8 1 0.750 0.135 0.664 1.0 P P9 1 0.250 0.365 0.164 1.0 P P10 1 0.750 0.635 0.836 1.0 P P11 1 0.250 0.865 0.336 1.0 O O12 1 0.250 0.004 0.469 1.0 O O13 1 0.750 0.111 0.086 1.0 O O14 1 0.960 0.132 0.782 1.0 O O15 1 0.540 0.132 0.782 1.0 O O16 1 0.250 0.173 0.077 1.0 O O17 1 0.750 0.327 0.577 1.0 O O18 1 0.040 0.368 0.282 1.0 O O19 1 0.460 0.368 0.282 1.0 O O20 1 0.250 0.389 0.586 1.0 O O21 1 0.750 0.496 0.969 1.0 O O22 1 0.250 0.504 0.031 1.0 O O23 1 0.750 0.611 0.414 1.0 O O24 1 0.540 0.632 0.718 1.0 O O25 1 0.960 0.632 0.718 1.0 O O26 1 0.250 0.673 0.423 1.0 O O27 1 0.750 0.827 0.923 1.0 O O28 1 0.040 0.868 0.218 1.0 O O29 1 0.460 0.868 0.218 1.0 O O30 1 0.250 0.889 0.914 1.0 O O31 1 0.750 0.996 0.531 1.0 [/CIF]

Sc2Si3

P-6m2

hexagonal

Sc2Si3 crystallizes in the hexagonal P-6m2 space group. Sc(1) is bonded in a 9-coordinate geometry to three equivalent Si(1), three equivalent Si(2), and three equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to six equivalent Sc(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Si(1) atoms.

Sc2Si3 crystallizes in the hexagonal P-6m2 space group. Sc(1) is bonded in a 9-coordinate geometry to three equivalent Si(1), three equivalent Si(2), and three equivalent Si(3) atoms. All Sc(1)-Si(1) bond lengths are 2.90 Å. All Sc(1)-Si(2) bond lengths are 2.80 Å. All Sc(1)-Si(3) bond lengths are 2.90 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Si(3) atoms. All Si(1)-Si(3) bond lengths are 2.35 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to six equivalent Sc(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Si(1) atoms.

[CIF] data_Sc2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.075 _cell_length_b 4.083 _cell_length_c 6.405 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.004 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Si3 _chemical_formula_sum 'Sc2 Si3' _cell_volume 92.277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.000 0.014 1.0 Sc Sc1 1 0.000 0.000 0.486 1.0 Si Si2 1 0.333 0.667 0.750 1.0 Si Si3 1 0.667 0.334 0.250 1.0 Si Si4 1 0.666 0.333 0.750 1.0 [/CIF]

UCuSi

P-6m2

hexagonal

UCuSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. U(1) is bonded to six equivalent Cu(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing UCu6Si6 cuboctahedra. Cu(1) is bonded in a 9-coordinate geometry to six equivalent U(1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent U(1) and three equivalent Cu(1) atoms.

UCuSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. U(1) is bonded to six equivalent Cu(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing UCu6Si6 cuboctahedra. All U(1)-Cu(1) bond lengths are 3.04 Å. All U(1)-Si(1) bond lengths are 3.04 Å. Cu(1) is bonded in a 9-coordinate geometry to six equivalent U(1) and three equivalent Si(1) atoms. All Cu(1)-Si(1) bond lengths are 2.33 Å. Si(1) is bonded in a 9-coordinate geometry to six equivalent U(1) and three equivalent Cu(1) atoms.

[CIF] data_UCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.032 _cell_length_b 4.032 _cell_length_c 3.915 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCuSi _chemical_formula_sum 'U1 Cu1 Si1' _cell_volume 55.129 _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 U U0 1 0.333 0.667 0.000 1.0 Cu Cu1 1 0.667 0.333 0.500 1.0 Si Si2 1 0.000 0.000 0.500 1.0 [/CIF]

Rb3Gd

Pm-3m

cubic

Rb3Gd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to eight equivalent Rb(1) and four equivalent Gd(1) atoms to form RbRb8Gd4 cuboctahedra that share corners with twelve equivalent Rb(1)Rb8Gd4 cuboctahedra, edges with eight equivalent Gd(1)Rb12 cuboctahedra, edges with sixteen equivalent Rb(1)Rb8Gd4 cuboctahedra, faces with four equivalent Gd(1)Rb12 cuboctahedra, and faces with fourteen equivalent Rb(1)Rb8Gd4 cuboctahedra. Gd(1) is bonded to twelve equivalent Rb(1) atoms to form GdRb12 cuboctahedra that share corners with twelve equivalent Gd(1)Rb12 cuboctahedra, edges with twenty-four equivalent Rb(1)Rb8Gd4 cuboctahedra, faces with six equivalent Gd(1)Rb12 cuboctahedra, and faces with twelve equivalent Rb(1)Rb8Gd4 cuboctahedra.

Rb3Gd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Rb(1) is bonded to eight equivalent Rb(1) and four equivalent Gd(1) atoms to form RbRb8Gd4 cuboctahedra that share corners with twelve equivalent Rb(1)Rb8Gd4 cuboctahedra, edges with eight equivalent Gd(1)Rb12 cuboctahedra, edges with sixteen equivalent Rb(1)Rb8Gd4 cuboctahedra, faces with four equivalent Gd(1)Rb12 cuboctahedra, and faces with fourteen equivalent Rb(1)Rb8Gd4 cuboctahedra. All Rb(1)-Rb(1) bond lengths are 4.06 Å. All Rb(1)-Gd(1) bond lengths are 4.06 Å. Gd(1) is bonded to twelve equivalent Rb(1) atoms to form GdRb12 cuboctahedra that share corners with twelve equivalent Gd(1)Rb12 cuboctahedra, edges with twenty-four equivalent Rb(1)Rb8Gd4 cuboctahedra, faces with six equivalent Gd(1)Rb12 cuboctahedra, and faces with twelve equivalent Rb(1)Rb8Gd4 cuboctahedra.

[CIF] data_Rb3Gd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.743 _cell_length_b 5.743 _cell_length_c 5.743 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Gd _chemical_formula_sum 'Rb3 Gd1' _cell_volume 189.411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.500 0.500 1.0 Rb Rb1 1 0.500 0.000 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Gd Gd3 1 0.000 0.000 0.000 1.0 [/CIF]

YbGdZn2

C2/m

monoclinic

YbGdZn2 is Heusler structured and crystallizes in the monoclinic C2/m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Gd(1) atoms.

YbGdZn2 is Heusler structured and crystallizes in the monoclinic C2/m space group. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. There are four shorter (3.02 Å) and four longer (3.05 Å) Yb(1)-Zn(1) bond lengths. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. There are four shorter (3.02 Å) and four longer (3.05 Å) Gd(1)-Zn(1) bond lengths. Zn(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Gd(1) atoms.

[CIF] data_YbGdZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.904 _cell_length_b 4.904 _cell_length_c 4.931 _cell_angle_alpha 61.109 _cell_angle_beta 61.109 _cell_angle_gamma 90.813 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbGdZn2 _chemical_formula_sum 'Yb1 Gd1 Zn2' _cell_volume 86.019 _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 0.500 1.0 Gd Gd1 1 0.000 0.000 0.500 1.0 Zn Zn2 1 0.750 0.250 0.000 1.0 Zn Zn3 1 0.250 0.750 0.000 1.0 [/CIF]

K3NaP4(H2O7)2

C2/c

monoclinic

K3NaP4(H2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one K(2), one Na(1), and one P(2) atom. In the second O site, O(6) is bonded in a distorted water-like geometry to one P(2) and one H(2) atom. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one P(2) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one P(1), and one H(1) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one K(2), one P(1), and one H(1) atom. In the seventh O site, O(4) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom.

K3NaP4(H2O7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(1) atoms. The K(1)-O(3) bond length is 2.68 Å. The K(1)-O(7) bond length is 2.71 Å. There is one shorter (2.79 Å) and one longer (2.81 Å) K(1)-O(1) bond length. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. Both K(2)-O(3) bond lengths are 2.92 Å. Both K(2)-O(5) bond lengths are 3.27 Å. Both K(2)-O(7) bond lengths are 2.69 Å. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Both Na(1)-O(1) bond lengths are 2.46 Å. Both Na(1)-O(2) bond lengths are 2.47 Å. Both Na(1)-O(5) bond lengths are 2.46 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-63°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.60 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Na(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The P(2)-O(4) bond length is 1.65 Å. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.65 Å. The P(2)-O(7) bond length is 1.49 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one O(3) atom. The H(1)-O(2) bond length is 1.04 Å. The H(1)-O(3) bond length is 1.53 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one K(2), one Na(1), and one P(2) atom. In the second O site, O(6) is bonded in a distorted water-like geometry to one P(2) and one H(2) atom. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one P(2) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one P(1), and one H(1) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one K(2), one P(1), and one H(1) atom. In the seventh O site, O(4) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom.

[CIF] data_K3NaP4(H2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.434 _cell_length_b 9.434 _cell_length_c 11.354 _cell_angle_alpha 80.914 _cell_angle_beta 80.914 _cell_angle_gamma 45.903 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3NaP4(H2O7)2 _chemical_formula_sum 'K6 Na2 P8 H8 O28' _cell_volume 714.991 _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 0.448 0.832 0.512 1.0 K K1 1 0.168 0.552 0.988 1.0 K K2 1 0.552 0.168 0.488 1.0 K K3 1 0.832 0.448 0.012 1.0 K K4 1 0.862 0.138 0.750 1.0 K K5 1 0.138 0.862 0.250 1.0 Na Na6 1 0.000 0.500 0.500 1.0 Na Na7 1 0.500 0.000 0.000 1.0 P P8 1 0.175 0.220 0.244 1.0 P P9 1 0.780 0.825 0.256 1.0 P P10 1 0.825 0.780 0.756 1.0 P P11 1 0.220 0.175 0.744 1.0 P P12 1 0.818 0.322 0.397 1.0 P P13 1 0.678 0.182 0.103 1.0 P P14 1 0.182 0.678 0.603 1.0 P P15 1 0.322 0.818 0.897 1.0 H H16 1 0.123 0.477 0.268 1.0 H H17 1 0.523 0.877 0.232 1.0 H H18 1 0.877 0.523 0.732 1.0 H H19 1 0.477 0.123 0.768 1.0 H H20 1 0.610 0.512 0.259 1.0 H H21 1 0.488 0.390 0.241 1.0 H H22 1 0.390 0.488 0.741 1.0 H H23 1 0.512 0.610 0.759 1.0 O O24 1 0.186 0.260 0.111 1.0 O O25 1 0.740 0.814 0.389 1.0 O O26 1 0.814 0.740 0.889 1.0 O O27 1 0.260 0.186 0.611 1.0 O O28 1 0.197 0.339 0.313 1.0 O O29 1 0.661 0.803 0.187 1.0 O O30 1 0.803 0.661 0.687 1.0 O O31 1 0.339 0.197 0.813 1.0 O O32 1 0.315 0.006 0.294 1.0 O O33 1 0.994 0.685 0.206 1.0 O O34 1 0.685 0.994 0.706 1.0 O O35 1 0.006 0.315 0.794 1.0 O O36 1 0.950 0.318 0.280 1.0 O O37 1 0.682 0.050 0.220 1.0 O O38 1 0.050 0.682 0.720 1.0 O O39 1 0.318 0.950 0.780 1.0 O O40 1 0.827 0.390 0.504 1.0 O O41 1 0.610 0.173 0.996 1.0 O O42 1 0.173 0.610 0.496 1.0 O O43 1 0.390 0.827 0.004 1.0 O O44 1 0.598 0.511 0.345 1.0 O O45 1 0.489 0.402 0.155 1.0 O O46 1 0.402 0.489 0.655 1.0 O O47 1 0.511 0.598 0.845 1.0 O O48 1 0.855 0.139 0.403 1.0 O O49 1 0.861 0.145 0.097 1.0 O O50 1 0.145 0.861 0.597 1.0 O O51 1 0.139 0.855 0.903 1.0 [/CIF]

HfNbRu2

Fm-3m

cubic

HfNbRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. Nb(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Hf(1) and four equivalent Nb(1) atoms.

HfNbRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. All Hf(1)-Ru(1) bond lengths are 2.77 Å. Nb(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. All Nb(1)-Ru(1) bond lengths are 2.77 Å. Ru(1) is bonded in a body-centered cubic geometry to four equivalent Hf(1) and four equivalent Nb(1) atoms.

[CIF] data_HfNbRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.522 _cell_length_b 4.522 _cell_length_c 4.522 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbRu2 _chemical_formula_sum 'Hf1 Nb1 Ru2' _cell_volume 65.406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.500 0.500 0.500 1.0 Nb Nb1 1 0.000 0.000 0.000 1.0 Ru Ru2 1 0.250 0.250 0.250 1.0 Ru Ru3 1 0.750 0.750 0.750 1.0 [/CIF]

Tm3Ru

Pnma

orthorhombic

Tm3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ru(1) atoms. In the second Tm site, Tm(2) is bonded in a 3-coordinate geometry to three equivalent Ru(1) atoms. Ru(1) is bonded in a 8-coordinate geometry to two equivalent Tm(1) and six equivalent Tm(2) atoms.

Tm3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ru(1) atoms. There is one shorter (2.67 Å) and one longer (2.75 Å) Tm(1)-Ru(1) bond length. In the second Tm site, Tm(2) is bonded in a 3-coordinate geometry to three equivalent Ru(1) atoms. There are a spread of Tm(2)-Ru(1) bond distances ranging from 2.80-3.11 Å. Ru(1) is bonded in a 8-coordinate geometry to two equivalent Tm(1) and six equivalent Tm(2) atoms.

[CIF] data_Tm3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.200 _cell_length_b 7.208 _cell_length_c 8.946 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm3Ru _chemical_formula_sum 'Tm12 Ru4' _cell_volume 399.773 _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 Tm Tm0 1 0.629 0.043 0.250 1.0 Tm Tm1 1 0.371 0.957 0.750 1.0 Tm Tm2 1 0.129 0.457 0.750 1.0 Tm Tm3 1 0.871 0.543 0.250 1.0 Tm Tm4 1 0.169 0.175 0.064 1.0 Tm Tm5 1 0.831 0.825 0.936 1.0 Tm Tm6 1 0.669 0.325 0.936 1.0 Tm Tm7 1 0.831 0.825 0.564 1.0 Tm Tm8 1 0.331 0.675 0.064 1.0 Tm Tm9 1 0.169 0.175 0.436 1.0 Tm Tm10 1 0.331 0.675 0.436 1.0 Tm Tm11 1 0.669 0.325 0.564 1.0 Ru Ru12 1 0.467 0.385 0.250 1.0 Ru Ru13 1 0.533 0.615 0.750 1.0 Ru Ru14 1 0.967 0.115 0.750 1.0 Ru Ru15 1 0.033 0.885 0.250 1.0 [/CIF]

Ti(GeN)4

P-1

triclinic

Ti(GeN)4 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent N(2) atoms. In the second Ge site, Ge(2) is bonded in a distorted water-like geometry to one N(2) and one N(3) atom. In the third Ge site, Ge(3) is bonded in a 3-coordinate geometry to one N(4) and two equivalent N(1) atoms. In the fourth Ge site, Ge(4) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ge(1), and two equivalent Ge(3) atoms. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ge(2), and two equivalent Ge(1) atoms. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ge(2), and one Ge(4) atom. In the fourth N site, N(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ge(3), and two equivalent Ge(4) atoms.

Ti(GeN)4 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ti(1)-N(1) bond length is 2.13 Å. The Ti(1)-N(2) bond length is 2.12 Å. The Ti(1)-N(3) bond length is 1.85 Å. The Ti(1)-N(4) bond length is 2.15 Å. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one N(1) and two equivalent N(2) atoms. The Ge(1)-N(1) bond length is 1.93 Å. There is one shorter (1.96 Å) and one longer (2.02 Å) Ge(1)-N(2) bond length. In the second Ge site, Ge(2) is bonded in a distorted water-like geometry to one N(2) and one N(3) atom. The Ge(2)-N(2) bond length is 1.95 Å. The Ge(2)-N(3) bond length is 1.93 Å. In the third Ge site, Ge(3) is bonded in a 3-coordinate geometry to one N(4) and two equivalent N(1) atoms. The Ge(3)-N(4) bond length is 2.01 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Ge(3)-N(1) bond length. In the fourth Ge site, Ge(4) is bonded in a 3-coordinate geometry to one N(3) and two equivalent N(4) atoms. The Ge(4)-N(3) bond length is 1.96 Å. There is one shorter (2.00 Å) and one longer (2.08 Å) Ge(4)-N(4) bond length. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ge(1), and two equivalent Ge(3) atoms. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ge(2), and two equivalent Ge(1) atoms. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ge(2), and one Ge(4) atom. In the fourth N site, N(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ge(3), and two equivalent Ge(4) atoms.

[CIF] data_Ti(GeN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.234 _cell_length_b 7.022 _cell_length_c 7.802 _cell_angle_alpha 78.161 _cell_angle_beta 84.376 _cell_angle_gamma 63.627 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(GeN)4 _chemical_formula_sum 'Ti2 Ge8 N8' _cell_volume 251.414 _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 Ti Ti0 1 0.790 0.881 0.758 1.0 Ti Ti1 1 0.210 0.119 0.242 1.0 Ge Ge2 1 0.796 0.559 0.140 1.0 Ge Ge3 1 0.204 0.441 0.860 1.0 Ge Ge4 1 0.726 0.197 0.945 1.0 Ge Ge5 1 0.274 0.803 0.055 1.0 Ge Ge6 1 0.702 0.543 0.551 1.0 Ge Ge7 1 0.298 0.457 0.449 1.0 Ge Ge8 1 0.258 0.995 0.627 1.0 Ge Ge9 1 0.742 0.005 0.373 1.0 N N10 1 0.013 0.602 0.642 1.0 N N11 1 0.987 0.398 0.358 1.0 N N12 1 0.033 0.687 0.984 1.0 N N13 1 0.967 0.313 0.016 1.0 N N14 1 0.481 0.826 0.839 1.0 N N15 1 0.519 0.174 0.161 1.0 N N16 1 0.498 0.848 0.422 1.0 N N17 1 0.502 0.152 0.578 1.0 [/CIF]

Pm3Pr

I4/mmm

tetragonal

Pm3Pr is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pm sites. In the first Pm site, Pm(1) is bonded to four equivalent Pm(1), four equivalent Pm(2), and four equivalent Pr(1) atoms to form PmPm8Pr4 cuboctahedra that share corners with twelve equivalent Pm(1)Pm8Pr4 cuboctahedra, edges with eight equivalent Pm(1)Pm8Pr4 cuboctahedra, edges with eight equivalent Pm(2)Pm8Pr4 cuboctahedra, edges with eight equivalent Pr(1)Pm12 cuboctahedra, faces with four equivalent Pm(2)Pm8Pr4 cuboctahedra, faces with four equivalent Pr(1)Pm12 cuboctahedra, and faces with ten equivalent Pm(1)Pm8Pr4 cuboctahedra. In the second Pm site, Pm(2) is bonded to eight equivalent Pm(1) and four equivalent Pr(1) atoms to form PmPm8Pr4 cuboctahedra that share corners with four equivalent Pm(2)Pm8Pr4 cuboctahedra, corners with eight equivalent Pr(1)Pm12 cuboctahedra, edges with eight equivalent Pm(2)Pm8Pr4 cuboctahedra, edges with sixteen equivalent Pm(1)Pm8Pr4 cuboctahedra, faces with four equivalent Pm(2)Pm8Pr4 cuboctahedra, faces with six equivalent Pr(1)Pm12 cuboctahedra, and faces with eight equivalent Pm(1)Pm8Pr4 cuboctahedra. Pr(1) is bonded to four equivalent Pm(2) and eight equivalent Pm(1) atoms to form PrPm12 cuboctahedra that share corners with four equivalent Pr(1)Pm12 cuboctahedra, corners with eight equivalent Pm(2)Pm8Pr4 cuboctahedra, edges with eight equivalent Pr(1)Pm12 cuboctahedra, edges with sixteen equivalent Pm(1)Pm8Pr4 cuboctahedra, faces with four equivalent Pr(1)Pm12 cuboctahedra, faces with six equivalent Pm(2)Pm8Pr4 cuboctahedra, and faces with eight equivalent Pm(1)Pm8Pr4 cuboctahedra.

Pm3Pr is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pm sites. In the first Pm site, Pm(1) is bonded to four equivalent Pm(1), four equivalent Pm(2), and four equivalent Pr(1) atoms to form PmPm8Pr4 cuboctahedra that share corners with twelve equivalent Pm(1)Pm8Pr4 cuboctahedra, edges with eight equivalent Pm(1)Pm8Pr4 cuboctahedra, edges with eight equivalent Pm(2)Pm8Pr4 cuboctahedra, edges with eight equivalent Pr(1)Pm12 cuboctahedra, faces with four equivalent Pm(2)Pm8Pr4 cuboctahedra, faces with four equivalent Pr(1)Pm12 cuboctahedra, and faces with ten equivalent Pm(1)Pm8Pr4 cuboctahedra. All Pm(1)-Pm(1) bond lengths are 3.68 Å. All Pm(1)-Pm(2) bond lengths are 3.67 Å. All Pm(1)-Pr(1) bond lengths are 3.67 Å. In the second Pm site, Pm(2) is bonded to eight equivalent Pm(1) and four equivalent Pr(1) atoms to form PmPm8Pr4 cuboctahedra that share corners with four equivalent Pm(2)Pm8Pr4 cuboctahedra, corners with eight equivalent Pr(1)Pm12 cuboctahedra, edges with eight equivalent Pm(2)Pm8Pr4 cuboctahedra, edges with sixteen equivalent Pm(1)Pm8Pr4 cuboctahedra, faces with four equivalent Pm(2)Pm8Pr4 cuboctahedra, faces with six equivalent Pr(1)Pm12 cuboctahedra, and faces with eight equivalent Pm(1)Pm8Pr4 cuboctahedra. All Pm(2)-Pr(1) bond lengths are 3.68 Å. Pr(1) is bonded to four equivalent Pm(2) and eight equivalent Pm(1) atoms to form PrPm12 cuboctahedra that share corners with four equivalent Pr(1)Pm12 cuboctahedra, corners with eight equivalent Pm(2)Pm8Pr4 cuboctahedra, edges with eight equivalent Pr(1)Pm12 cuboctahedra, edges with sixteen equivalent Pm(1)Pm8Pr4 cuboctahedra, faces with four equivalent Pr(1)Pm12 cuboctahedra, faces with six equivalent Pm(2)Pm8Pr4 cuboctahedra, and faces with eight equivalent Pm(1)Pm8Pr4 cuboctahedra.

[CIF] data_Pm3Pr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.350 _cell_length_b 6.350 _cell_length_c 6.350 _cell_angle_alpha 131.594 _cell_angle_beta 131.594 _cell_angle_gamma 70.872 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pm3Pr _chemical_formula_sum 'Pm3 Pr1' _cell_volume 140.278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.750 0.250 0.500 1.0 Pm Pm1 1 0.250 0.750 0.500 1.0 Pm Pm2 1 0.500 0.500 0.000 1.0 Pr Pr3 1 0.000 0.000 0.000 1.0 [/CIF]

Zn(AuF4)2

P2_1/c

monoclinic

Zn(AuF4)2 crystallizes in the monoclinic P2_1/c space group. Au(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. Zn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Au(1) and one Zn(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Au(1) and one Zn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Au(1) and one Zn(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Au(1) atom.

Zn(AuF4)2 crystallizes in the monoclinic P2_1/c space group. Au(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. The Au(1)-F(1) bond length is 1.95 Å. The Au(1)-F(2) bond length is 1.95 Å. The Au(1)-F(3) bond length is 1.97 Å. The Au(1)-F(4) bond length is 1.92 Å. Zn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Zn(1)-F(1) bond lengths are 2.05 Å. Both Zn(1)-F(2) bond lengths are 2.05 Å. Both Zn(1)-F(3) bond lengths are 1.99 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Au(1) and one Zn(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Au(1) and one Zn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Au(1) and one Zn(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Au(1) atom.

[CIF] data_Zn(AuF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.416 _cell_length_b 5.519 _cell_length_c 10.877 _cell_angle_alpha 70.293 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(AuF4)2 _chemical_formula_sum 'Zn2 Au4 F16' _cell_volume 306.094 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.500 0.500 0.000 1.0 Zn Zn1 1 0.000 0.500 0.500 1.0 Au Au2 1 0.712 0.862 0.666 1.0 Au Au3 1 0.212 0.138 0.834 1.0 Au Au4 1 0.288 0.138 0.334 1.0 Au Au5 1 0.788 0.862 0.166 1.0 F F6 1 0.615 0.560 0.813 1.0 F F7 1 0.115 0.440 0.687 1.0 F F8 1 0.385 0.440 0.187 1.0 F F9 1 0.885 0.560 0.313 1.0 F F10 1 0.689 0.167 0.022 1.0 F F11 1 0.189 0.833 0.478 1.0 F F12 1 0.799 0.659 0.048 1.0 F F13 1 0.299 0.341 0.452 1.0 F F14 1 0.201 0.341 0.952 1.0 F F15 1 0.701 0.659 0.548 1.0 F F16 1 0.784 0.060 0.281 1.0 F F17 1 0.284 0.940 0.219 1.0 F F18 1 0.216 0.940 0.719 1.0 F F19 1 0.716 0.060 0.781 1.0 F F20 1 0.811 0.167 0.522 1.0 F F21 1 0.311 0.833 0.978 1.0 [/CIF]

BaCaSi

F-43m

cubic

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

BaCaSi is half-Heusler structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded in a distorted q6 geometry to four equivalent Ca(1) and six equivalent Si(1) atoms. All Ba(1)-Ca(1) bond lengths are 3.19 Å. All Ba(1)-Si(1) bond lengths are 3.68 Å. Ca(1) is bonded in a body-centered cubic geometry to four equivalent Ba(1) and four equivalent Si(1) atoms. All Ca(1)-Si(1) bond lengths are 3.19 Å. Si(1) is bonded in a 10-coordinate geometry to six equivalent Ba(1) and four equivalent Ca(1) atoms.

[CIF] data_BaCaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.207 _cell_length_b 5.207 _cell_length_c 5.207 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaSi _chemical_formula_sum 'Ba1 Ca1 Si1' _cell_volume 99.832 _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 Ca Ca1 1 0.250 0.250 0.250 1.0 Si Si2 1 0.000 0.000 0.000 1.0 [/CIF]

KTb2Cu(MoO4)4

C2/c

monoclinic

KTb2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms. Tb(1) is bonded in a 8-coordinate geometry to one O(2), one O(7), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(7) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(5), and one O(8) atom. Cu(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(8) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Tb(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Tb(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Tb(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Tb(1) and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one Tb(1), and one Mo(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one K(1), one Mo(2), and one Cu(1) atom.

KTb2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms. Both K(1)-O(1) bond lengths are 2.71 Å. Both K(1)-O(2) bond lengths are 3.23 Å. Both K(1)-O(3) bond lengths are 2.70 Å. Both K(1)-O(7) bond lengths are 3.15 Å. Both K(1)-O(8) bond lengths are 3.07 Å. Tb(1) is bonded in a 8-coordinate geometry to one O(2), one O(7), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Tb(1)-O(2) bond length is 2.41 Å. The Tb(1)-O(7) bond length is 2.31 Å. There is one shorter (2.41 Å) and one longer (2.50 Å) Tb(1)-O(4) bond length. There is one shorter (2.43 Å) and one longer (2.47 Å) Tb(1)-O(5) bond length. There is one shorter (2.38 Å) and one longer (2.41 Å) Tb(1)-O(6) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(7) atom. The Mo(1)-O(1) bond length is 1.79 Å. The Mo(1)-O(3) bond length is 1.77 Å. The Mo(1)-O(6) bond length is 1.88 Å. The Mo(1)-O(7) bond length is 1.82 Å. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(5), and one O(8) atom. The Mo(2)-O(2) bond length is 1.79 Å. The Mo(2)-O(4) bond length is 1.87 Å. The Mo(2)-O(5) bond length is 1.85 Å. The Mo(2)-O(8) bond length is 1.78 Å. Cu(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(8) atoms. Both Cu(1)-O(1) bond lengths are 2.07 Å. Both Cu(1)-O(8) bond lengths are 2.06 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Tb(1), and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Tb(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Tb(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Tb(1) and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one Tb(1), and one Mo(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one K(1), one Mo(2), and one Cu(1) atom.

[CIF] data_KTb2Cu(MoO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.906 _cell_length_b 6.906 _cell_length_c 19.743 _cell_angle_alpha 88.812 _cell_angle_beta 88.812 _cell_angle_gamma 134.720 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTb2Cu(MoO4)4 _chemical_formula_sum 'K2 Tb4 Cu2 Mo8 O32' _cell_volume 668.105 _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 0.971 0.029 0.750 1.0 K K1 1 0.029 0.971 0.250 1.0 Tb Tb2 1 0.146 0.851 0.468 1.0 Tb Tb3 1 0.851 0.146 0.968 1.0 Tb Tb4 1 0.854 0.149 0.532 1.0 Tb Tb5 1 0.149 0.854 0.032 1.0 Cu Cu6 1 0.309 0.691 0.250 1.0 Cu Cu7 1 0.691 0.309 0.750 1.0 Mo Mo8 1 0.733 0.251 0.147 1.0 Mo Mo9 1 0.548 0.425 0.591 1.0 Mo Mo10 1 0.267 0.749 0.853 1.0 Mo Mo11 1 0.452 0.575 0.409 1.0 Mo Mo12 1 0.425 0.548 0.091 1.0 Mo Mo13 1 0.749 0.267 0.353 1.0 Mo Mo14 1 0.251 0.733 0.647 1.0 Mo Mo15 1 0.575 0.452 0.909 1.0 O O16 1 0.935 0.530 0.287 1.0 O O17 1 0.324 0.229 0.101 1.0 O O18 1 0.470 0.065 0.213 1.0 O O19 1 0.267 0.987 0.673 1.0 O O20 1 0.492 0.830 0.458 1.0 O O21 1 0.255 0.216 0.963 1.0 O O22 1 0.987 0.267 0.173 1.0 O O23 1 0.062 0.585 0.567 1.0 O O24 1 0.903 0.602 0.132 1.0 O O25 1 0.938 0.415 0.433 1.0 O O26 1 0.676 0.771 0.899 1.0 O O27 1 0.585 0.062 0.067 1.0 O O28 1 0.097 0.398 0.868 1.0 O O29 1 0.698 0.516 0.672 1.0 O O30 1 0.216 0.255 0.463 1.0 O O31 1 0.065 0.470 0.713 1.0 O O32 1 0.229 0.324 0.601 1.0 O O33 1 0.733 0.013 0.327 1.0 O O34 1 0.508 0.170 0.542 1.0 O O35 1 0.013 0.733 0.827 1.0 O O36 1 0.516 0.698 0.172 1.0 O O37 1 0.530 0.935 0.787 1.0 O O38 1 0.484 0.302 0.828 1.0 O O39 1 0.302 0.484 0.328 1.0 O O40 1 0.398 0.097 0.368 1.0 O O41 1 0.745 0.784 0.037 1.0 O O42 1 0.602 0.903 0.632 1.0 O O43 1 0.830 0.492 0.958 1.0 O O44 1 0.784 0.745 0.537 1.0 O O45 1 0.415 0.938 0.933 1.0 O O46 1 0.771 0.676 0.399 1.0 O O47 1 0.170 0.508 0.042 1.0 [/CIF]