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Ho2(SeO3)3

P6_3/m

hexagonal

Ho2(SeO3)3 crystallizes in the hexagonal P6_3/m space group. Ho(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted face-sharing HoO6 octahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ho(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Se(1) atom.

Ho2(SeO3)3 crystallizes in the hexagonal P6_3/m space group. Ho(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted face-sharing HoO6 octahedra. All Ho(1)-O(1) bond lengths are 2.18 Å. All Ho(1)-O(2) bond lengths are 2.35 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. The Se(1)-O(2) bond length is 1.76 Å. Both Se(1)-O(1) bond lengths are 1.71 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ho(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Se(1) atom.

[CIF] data_Ho2(SeO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.534 _cell_length_b 8.534 _cell_length_c 8.189 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2(SeO3)3 _chemical_formula_sum 'Ho4 Se6 O18' _cell_volume 516.476 _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 Ho Ho0 1 0.333 0.667 0.039 1.0 Ho Ho1 1 0.333 0.667 0.461 1.0 Ho Ho2 1 0.667 0.333 0.539 1.0 Ho Ho3 1 0.667 0.333 0.961 1.0 Se Se4 1 0.029 0.733 0.750 1.0 Se Se5 1 0.267 0.297 0.750 1.0 Se Se6 1 0.703 0.971 0.750 1.0 Se Se7 1 0.297 0.029 0.250 1.0 Se Se8 1 0.733 0.703 0.250 1.0 Se Se9 1 0.971 0.267 0.250 1.0 O O10 1 0.162 0.750 0.913 1.0 O O11 1 0.162 0.750 0.587 1.0 O O12 1 0.130 0.500 0.250 1.0 O O13 1 0.371 0.870 0.250 1.0 O O14 1 0.250 0.411 0.587 1.0 O O15 1 0.250 0.411 0.913 1.0 O O16 1 0.589 0.838 0.587 1.0 O O17 1 0.589 0.838 0.913 1.0 O O18 1 0.500 0.629 0.250 1.0 O O19 1 0.500 0.371 0.750 1.0 O O20 1 0.411 0.162 0.413 1.0 O O21 1 0.411 0.162 0.087 1.0 O O22 1 0.750 0.589 0.087 1.0 O O23 1 0.750 0.589 0.413 1.0 O O24 1 0.629 0.130 0.750 1.0 O O25 1 0.870 0.500 0.750 1.0 O O26 1 0.838 0.250 0.087 1.0 O O27 1 0.838 0.250 0.413 1.0 [/CIF]

Li7(CoO3)2

C2/c

monoclinic

Li7(CoO3)2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O5 trigonal bipyramids, an edgeedge with one Li(1)O4 tetrahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and an edgeedge with one Li(2)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Li(4)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 37-68°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 38-62°.

Li7(CoO3)2 crystallizes in the monoclinic C2/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and an edgeedge with one Li(2)O4 trigonal pyramid. The Li(1)-O(2) bond length is 1.91 Å. The Li(1)-O(3) bond length is 1.94 Å. There is one shorter (2.03 Å) and one longer (2.06 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O5 trigonal bipyramids, an edgeedge with one Li(1)O4 tetrahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and an edgeedge with one Li(2)O4 trigonal pyramid. The Li(2)-O(1) bond length is 2.01 Å. The Li(2)-O(2) bond length is 2.12 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Li(2)-O(3) bond length. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Li(4)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. The Li(3)-O(1) bond length is 2.11 Å. There is one shorter (2.11 Å) and one longer (2.15 Å) Li(3)-O(2) bond length. There is one shorter (2.19 Å) and one longer (2.21 Å) Li(3)-O(3) bond length. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with four equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. Both Li(4)-O(1) bond lengths are 2.07 Å. Both Li(4)-O(2) bond lengths are 1.94 Å. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The Co(1)-O(1) bond length is 1.84 Å. The Co(1)-O(2) bond length is 1.86 Å. The Co(1)-O(3) bond length is 1.83 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(3), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 37-68°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 38-62°.

[CIF] data_Li7(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.552 _cell_length_b 6.552 _cell_length_c 9.980 _cell_angle_alpha 74.851 _cell_angle_beta 74.851 _cell_angle_gamma 46.046 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7(CoO3)2 _chemical_formula_sum 'Li14 Co4 O12' _cell_volume 295.764 _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 0.327 0.549 0.169 1.0 Li Li1 1 0.437 0.226 0.407 1.0 Li Li2 1 0.549 0.327 0.669 1.0 Li Li3 1 0.821 0.727 0.296 1.0 Li Li4 1 0.226 0.437 0.907 1.0 Li Li5 1 0.273 0.179 0.204 1.0 Li Li6 1 0.727 0.821 0.796 1.0 Li Li7 1 0.774 0.563 0.093 1.0 Li Li8 1 0.179 0.273 0.704 1.0 Li Li9 1 0.451 0.673 0.331 1.0 Li Li10 1 0.563 0.774 0.593 1.0 Li Li11 1 0.955 0.045 0.250 1.0 Li Li12 1 0.673 0.451 0.831 1.0 Li Li13 1 0.045 0.955 0.750 1.0 Co Co14 1 0.826 0.986 0.031 1.0 Co Co15 1 0.986 0.826 0.531 1.0 Co Co16 1 0.014 0.174 0.469 1.0 Co Co17 1 0.174 0.014 0.969 1.0 O O18 1 0.144 0.655 0.370 1.0 O O19 1 0.627 0.144 0.199 1.0 O O20 1 0.655 0.144 0.870 1.0 O O21 1 0.055 0.602 0.086 1.0 O O22 1 0.144 0.627 0.699 1.0 O O23 1 0.398 0.945 0.414 1.0 O O24 1 0.602 0.055 0.586 1.0 O O25 1 0.856 0.373 0.301 1.0 O O26 1 0.945 0.398 0.914 1.0 O O27 1 0.345 0.856 0.130 1.0 O O28 1 0.373 0.856 0.801 1.0 O O29 1 0.856 0.345 0.630 1.0 [/CIF]

Tm

Fm-3m

cubic

Tm is Copper structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded to twelve equivalent Tm(1) atoms to form a mixture of corner, edge, and face-sharing TmTm12 cuboctahedra.

Tm is Copper structured and crystallizes in the cubic Fm-3m space group. Tm(1) is bonded to twelve equivalent Tm(1) atoms to form a mixture of corner, edge, and face-sharing TmTm12 cuboctahedra. All Tm(1)-Tm(1) bond lengths are 3.49 Å.

[CIF] data_Tm _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.490 _cell_length_b 3.490 _cell_length_c 3.490 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm _chemical_formula_sum Tm1 _cell_volume 30.066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.000 0.000 0.000 1.0 [/CIF]

Mg6ZnSn

Amm2

orthorhombic

Mg6ZnSn crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Zn(1), and two equivalent Sn(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Zn2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zn(1), and two equivalent Sn(1) atoms to form distorted MgMg8Zn2Sn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent Sn(1) atoms. Sn(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form distorted SnMg10Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zn2 cuboctahedra.

Mg6ZnSn crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Zn(1), and two equivalent Sn(1) atoms. There is one shorter (3.18 Å) and one longer (3.21 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.17 Å. Both Mg(1)-Mg(4) bond lengths are 3.12 Å. The Mg(1)-Zn(1) bond length is 2.97 Å. Both Mg(1)-Sn(1) bond lengths are 3.12 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Zn2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.13 Å. All Mg(2)-Mg(3) bond lengths are 3.13 Å. Both Mg(2)-Zn(1) bond lengths are 3.15 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zn(1), and two equivalent Sn(1) atoms to form distorted MgMg8Zn2Sn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra. There is one shorter (3.06 Å) and one longer (3.22 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.16 Å) and one longer (3.23 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Zn(1) bond lengths are 3.02 Å. There is one shorter (3.15 Å) and one longer (3.24 Å) Mg(3)-Sn(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra. Both Mg(4)-Sn(1) bond lengths are 3.14 Å. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent Sn(1) atoms. Both Zn(1)-Sn(1) bond lengths are 3.31 Å. Sn(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form distorted SnMg10Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zn2Sn2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zn2 cuboctahedra.

[CIF] data_Mg6ZnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.067 _cell_length_b 6.276 _cell_length_c 6.389 _cell_angle_alpha 119.419 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6ZnSn _chemical_formula_sum 'Mg6 Zn1 Sn1' _cell_volume 176.984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.329 0.164 1.0 Mg Mg1 1 0.000 0.835 0.164 1.0 Mg Mg2 1 0.000 0.331 0.662 1.0 Mg Mg3 1 0.500 0.154 0.821 1.0 Mg Mg4 1 0.500 0.667 0.821 1.0 Mg Mg5 1 0.500 0.166 0.332 1.0 Sn Sn6 1 0.500 0.663 0.327 1.0 Zn Zn7 1 0.000 0.854 0.708 1.0 [/CIF]

LaAgAs2

Pbcm

orthorhombic

LaAgAs2 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms. In the second La site, La(2) is bonded to two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms to form distorted LaAg4As8 cuboctahedra that share corners with four equivalent La(2)Ag4As8 cuboctahedra, edges with four equivalent La(2)Ag4As8 cuboctahedra, edges with four equivalent Ag(1)La4Ag4As4 cuboctahedra, edges with four equivalent Ag(2)La4Ag4As4 cuboctahedra, faces with two equivalent Ag(1)La4Ag4As4 cuboctahedra, and faces with two equivalent Ag(2)La4Ag4As4 cuboctahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), and two equivalent As(2) atoms to form distorted AgLa4Ag4As4 cuboctahedra that share corners with four equivalent Ag(1)La4Ag4As4 cuboctahedra, edges with four equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent Ag(1)La4Ag4As4 cuboctahedra, and faces with six equivalent Ag(2)La4Ag4As4 cuboctahedra. In the second Ag site, Ag(2) is bonded to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), and two equivalent As(2) atoms to form distorted AgLa4Ag4As4 cuboctahedra that share corners with four equivalent Ag(2)La4Ag4As4 cuboctahedra, edges with four equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent Ag(2)La4Ag4As4 cuboctahedra, and faces with six equivalent Ag(1)La4Ag4As4 cuboctahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), and two equivalent Ag(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), and two equivalent Ag(2) atoms. In the third As site, As(3) is bonded in a distorted hexagonal planar geometry to two equivalent La(1), two equivalent La(2), and two equivalent As(3) atoms.

LaAgAs2 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms. Both La(1)-Ag(1) bond lengths are 3.58 Å. Both La(1)-Ag(2) bond lengths are 3.57 Å. Both La(1)-As(1) bond lengths are 3.12 Å. There is one shorter (3.13 Å) and one longer (3.15 Å) La(1)-As(2) bond length. There are two shorter (3.30 Å) and two longer (3.33 Å) La(1)-As(3) bond lengths. In the second La site, La(2) is bonded to two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms to form distorted LaAg4As8 cuboctahedra that share corners with four equivalent La(2)Ag4As8 cuboctahedra, edges with four equivalent La(2)Ag4As8 cuboctahedra, edges with four equivalent Ag(1)La4Ag4As4 cuboctahedra, edges with four equivalent Ag(2)La4Ag4As4 cuboctahedra, faces with two equivalent Ag(1)La4Ag4As4 cuboctahedra, and faces with two equivalent Ag(2)La4Ag4As4 cuboctahedra. Both La(2)-Ag(1) bond lengths are 3.50 Å. Both La(2)-Ag(2) bond lengths are 3.50 Å. There is one shorter (3.09 Å) and one longer (3.10 Å) La(2)-As(1) bond length. Both La(2)-As(2) bond lengths are 3.09 Å. There are two shorter (3.16 Å) and two longer (3.30 Å) La(2)-As(3) bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), and two equivalent As(2) atoms to form distorted AgLa4Ag4As4 cuboctahedra that share corners with four equivalent Ag(1)La4Ag4As4 cuboctahedra, edges with four equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent Ag(1)La4Ag4As4 cuboctahedra, and faces with six equivalent Ag(2)La4Ag4As4 cuboctahedra. Both Ag(1)-Ag(1) bond lengths are 2.94 Å. There is one shorter (2.93 Å) and one longer (2.97 Å) Ag(1)-Ag(2) bond length. Both Ag(1)-As(1) bond lengths are 2.80 Å. Both Ag(1)-As(2) bond lengths are 2.79 Å. In the second Ag site, Ag(2) is bonded to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), two equivalent Ag(2), two equivalent As(1), and two equivalent As(2) atoms to form distorted AgLa4Ag4As4 cuboctahedra that share corners with four equivalent Ag(2)La4Ag4As4 cuboctahedra, edges with four equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent La(2)Ag4As8 cuboctahedra, faces with two equivalent Ag(2)La4Ag4As4 cuboctahedra, and faces with six equivalent Ag(1)La4Ag4As4 cuboctahedra. Both Ag(2)-Ag(2) bond lengths are 2.94 Å. Both Ag(2)-As(1) bond lengths are 2.80 Å. Both Ag(2)-As(2) bond lengths are 2.80 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), and two equivalent Ag(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ag(1), and two equivalent Ag(2) atoms. In the third As site, As(3) is bonded in a distorted hexagonal planar geometry to two equivalent La(1), two equivalent La(2), and two equivalent As(3) atoms. There is one shorter (2.57 Å) and one longer (2.60 Å) As(3)-As(3) bond length.

[CIF] data_LaAgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.878 _cell_length_b 5.906 _cell_length_c 21.478 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAgAs2 _chemical_formula_sum 'La8 Ag8 As16' _cell_volume 745.654 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.750 0.514 0.886 1.0 La La1 1 0.250 0.486 0.114 1.0 La La2 1 0.250 0.514 0.614 1.0 La La3 1 0.750 0.486 0.386 1.0 La La4 1 0.750 0.016 0.619 1.0 La La5 1 0.250 0.984 0.381 1.0 La La6 1 0.250 0.016 0.881 1.0 La La7 1 0.750 0.984 0.119 1.0 Ag Ag8 1 0.000 0.235 0.250 1.0 Ag Ag9 1 0.500 0.765 0.750 1.0 Ag Ag10 1 0.000 0.765 0.750 1.0 Ag Ag11 1 0.500 0.235 0.250 1.0 Ag Ag12 1 0.000 0.732 0.250 1.0 Ag Ag13 1 0.500 0.268 0.750 1.0 Ag Ag14 1 0.000 0.268 0.750 1.0 Ag Ag15 1 0.500 0.732 0.250 1.0 As As16 1 0.750 0.517 0.663 1.0 As As17 1 0.250 0.483 0.337 1.0 As As18 1 0.250 0.517 0.837 1.0 As As19 1 0.750 0.483 0.163 1.0 As As20 1 0.750 0.016 0.836 1.0 As As21 1 0.250 0.984 0.164 1.0 As As22 1 0.250 0.016 0.664 1.0 As As23 1 0.750 0.984 0.336 1.0 As As24 1 0.031 0.218 0.499 1.0 As As25 1 0.531 0.782 0.501 1.0 As As26 1 0.969 0.218 0.001 1.0 As As27 1 0.469 0.782 0.999 1.0 As As28 1 0.969 0.782 0.501 1.0 As As29 1 0.469 0.218 0.499 1.0 As As30 1 0.031 0.782 0.999 1.0 As As31 1 0.531 0.218 0.001 1.0 [/CIF]

NiSi2P3

Imm2

orthorhombic

NiSi2P3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. Ni(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form NiP4 tetrahedra that share corners with two equivalent Ni(1)P4 tetrahedra and corners with ten equivalent Si(1)P4 tetrahedra. Si(1) is bonded to one P(1) and three equivalent P(2) atoms to form SiP4 tetrahedra that share corners with five equivalent Ni(1)P4 tetrahedra and corners with seven equivalent Si(1)P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ni(1) and two equivalent Si(1) atoms to form PSi2Ni2 tetrahedra that share corners with two equivalent P(1)Si2Ni2 tetrahedra and corners with ten equivalent P(2)Si3Ni tetrahedra. In the second P site, P(2) is bonded to one Ni(1) and three equivalent Si(1) atoms to form PSi3Ni tetrahedra that share corners with five equivalent P(1)Si2Ni2 tetrahedra and corners with seven equivalent P(2)Si3Ni tetrahedra.

NiSi2P3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. Ni(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form NiP4 tetrahedra that share corners with two equivalent Ni(1)P4 tetrahedra and corners with ten equivalent Si(1)P4 tetrahedra. Both Ni(1)-P(1) bond lengths are 2.17 Å. Both Ni(1)-P(2) bond lengths are 2.20 Å. Si(1) is bonded to one P(1) and three equivalent P(2) atoms to form SiP4 tetrahedra that share corners with five equivalent Ni(1)P4 tetrahedra and corners with seven equivalent Si(1)P4 tetrahedra. The Si(1)-P(1) bond length is 2.25 Å. There are two shorter (2.26 Å) and one longer (2.27 Å) Si(1)-P(2) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Ni(1) and two equivalent Si(1) atoms to form PSi2Ni2 tetrahedra that share corners with two equivalent P(1)Si2Ni2 tetrahedra and corners with ten equivalent P(2)Si3Ni tetrahedra. In the second P site, P(2) is bonded to one Ni(1) and three equivalent Si(1) atoms to form PSi3Ni tetrahedra that share corners with five equivalent P(1)Si2Ni2 tetrahedra and corners with seven equivalent P(2)Si3Ni tetrahedra.

[CIF] data_Si2NiP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.508 _cell_length_b 5.281 _cell_length_c 6.379 _cell_angle_alpha 114.453 _cell_angle_beta 105.959 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2NiP3 _chemical_formula_sum 'Si2 Ni1 P3' _cell_volume 102.535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.835 0.078 0.670 1.0 Si Si1 1 0.165 0.408 0.330 1.0 Ni Ni2 1 0.500 0.752 0.000 1.0 P P3 1 0.000 0.995 0.000 1.0 P P4 1 0.338 0.349 0.676 1.0 P P5 1 0.662 0.674 0.324 1.0 [/CIF]

Ba3Fe2O5Cl2

I2_12_12_1

orthorhombic

Ba3Fe2O5Cl2 crystallizes in the orthorhombic I2_12_12_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(4), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent Cl(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the fourth O site, O(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom to form corner-sharing OBa3Fe tetrahedra. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms.

Ba3Fe2O5Cl2 crystallizes in the orthorhombic I2_12_12_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(4), and four equivalent Cl(1) atoms. The Ba(1)-O(2) bond length is 2.67 Å. Both Ba(1)-O(1) bond lengths are 2.66 Å. Both Ba(1)-O(4) bond lengths are 3.31 Å. There are two shorter (3.32 Å) and two longer (3.55 Å) Ba(1)-Cl(1) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent Cl(1) atoms. The Ba(2)-O(4) bond length is 2.69 Å. Both Ba(2)-O(1) bond lengths are 2.65 Å. Both Ba(2)-O(3) bond lengths are 3.31 Å. There are two shorter (3.33 Å) and two longer (3.55 Å) Ba(2)-Cl(1) bond lengths. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent Cl(1) atoms. The Ba(3)-O(3) bond length is 2.69 Å. Both Ba(3)-O(1) bond lengths are 2.65 Å. Both Ba(3)-O(2) bond lengths are 3.31 Å. There are two shorter (3.32 Å) and two longer (3.56 Å) Ba(3)-Cl(1) bond lengths. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. The Fe(1)-O(1) bond length is 1.86 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 1.89 Å. The Fe(1)-O(4) bond length is 1.89 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the fourth O site, O(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom to form corner-sharing OBa3Fe tetrahedra. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms.

[CIF] data_Ba3Fe2Cl2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.778 _cell_length_b 8.778 _cell_length_c 8.778 _cell_angle_alpha 109.328 _cell_angle_beta 109.580 _cell_angle_gamma 109.506 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Fe2Cl2O5 _chemical_formula_sum 'Ba6 Fe4 Cl4 O10' _cell_volume 520.734 _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 0.405 0.250 0.655 1.0 Ba Ba1 1 0.656 0.406 0.250 1.0 Ba Ba2 1 0.750 0.844 0.094 1.0 Ba Ba3 1 0.095 0.750 0.845 1.0 Ba Ba4 1 0.250 0.656 0.406 1.0 Ba Ba5 1 0.844 0.094 0.750 1.0 Fe Fe6 1 0.309 0.499 1.000 1.0 Fe Fe7 1 0.501 0.001 0.310 1.0 Fe Fe8 1 0.191 0.191 0.190 1.0 Fe Fe9 1 0.999 0.309 0.500 1.0 Cl Cl10 1 0.614 0.614 0.614 1.0 Cl Cl11 1 0.500 0.000 0.886 1.0 Cl Cl12 1 0.886 0.500 1.000 1.0 Cl Cl13 1 1.000 0.886 0.500 1.0 O O14 1 0.521 0.500 1.000 1.0 O O15 1 0.500 0.000 0.521 1.0 O O16 1 1.000 0.521 0.500 1.0 O O17 1 0.979 0.979 0.979 1.0 O O18 1 0.142 0.250 0.392 1.0 O O19 1 0.250 0.390 0.140 1.0 O O20 1 0.358 0.750 0.108 1.0 O O21 1 0.391 0.141 0.250 1.0 O O22 1 0.750 0.110 0.360 1.0 O O23 1 0.109 0.359 0.750 1.0 [/CIF]

Pd6GeBi

R-3m

trigonal

Pd6GeBi crystallizes in the trigonal R-3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to three equivalent Pd(2), four equivalent Pd(3), one Ge(1), and three equivalent Bi(1) atoms. In the second Pd site, Pd(2) is bonded in a 14-coordinate geometry to three equivalent Pd(1), three equivalent Pd(2), four equivalent Pd(3), three equivalent Ge(1), and one Bi(1) atom. In the third Pd site, Pd(3) is bonded in a 11-coordinate geometry to four equivalent Pd(1), four equivalent Pd(2), and three equivalent Bi(1) atoms. Ge(1) is bonded in a body-centered cubic geometry to two equivalent Pd(1) and six equivalent Pd(2) atoms. Bi(1) is bonded in a 14-coordinate geometry to two equivalent Pd(2), six equivalent Pd(1), and six equivalent Pd(3) atoms.

Pd6GeBi crystallizes in the trigonal R-3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to three equivalent Pd(2), four equivalent Pd(3), one Ge(1), and three equivalent Bi(1) atoms. All Pd(1)-Pd(2) bond lengths are 3.16 Å. There are three shorter (2.69 Å) and one longer (2.96 Å) Pd(1)-Pd(3) bond length. The Pd(1)-Ge(1) bond length is 2.49 Å. All Pd(1)-Bi(1) bond lengths are 2.90 Å. In the second Pd site, Pd(2) is bonded in a 14-coordinate geometry to three equivalent Pd(1), three equivalent Pd(2), four equivalent Pd(3), three equivalent Ge(1), and one Bi(1) atom. All Pd(2)-Pd(2) bond lengths are 3.02 Å. There is one shorter (2.70 Å) and three longer (2.90 Å) Pd(2)-Pd(3) bond lengths. All Pd(2)-Ge(1) bond lengths are 2.74 Å. The Pd(2)-Bi(1) bond length is 2.96 Å. In the third Pd site, Pd(3) is bonded in a 11-coordinate geometry to four equivalent Pd(1), four equivalent Pd(2), and three equivalent Bi(1) atoms. All Pd(3)-Bi(1) bond lengths are 3.16 Å. Ge(1) is bonded in a body-centered cubic geometry to two equivalent Pd(1) and six equivalent Pd(2) atoms. Bi(1) is bonded in a 14-coordinate geometry to two equivalent Pd(2), six equivalent Pd(1), and six equivalent Pd(3) atoms.

[CIF] data_GeBiPd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.860 _cell_length_b 7.860 _cell_length_c 7.860 _cell_angle_alpha 33.742 _cell_angle_beta 33.742 _cell_angle_gamma 33.742 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeBiPd6 _chemical_formula_sum 'Ge1 Bi1 Pd6' _cell_volume 133.469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.500 0.500 0.500 1.0 Bi Bi1 1 0.000 0.000 0.000 1.0 Pd Pd2 1 0.612 0.612 0.612 1.0 Pd Pd3 1 0.133 0.133 0.133 1.0 Pd Pd4 1 0.867 0.867 0.867 1.0 Pd Pd5 1 0.388 0.388 0.388 1.0 Pd Pd6 1 0.255 0.255 0.255 1.0 Pd Pd7 1 0.745 0.745 0.745 1.0 [/CIF]

KCeHf2O6

Fm-3m

cubic

KCeHf2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ce(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Ce(1) is bonded to twelve equivalent O(1) atoms to form CeO12 cuboctahedra that share corners with twelve equivalent Ce(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ce(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ce(1), and two equivalent Hf(1) atoms.

KCeHf2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent Ce(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.92 Å. Ce(1) is bonded to twelve equivalent O(1) atoms to form CeO12 cuboctahedra that share corners with twelve equivalent Ce(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. All Ce(1)-O(1) bond lengths are 2.92 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ce(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.06 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ce(1), and two equivalent Hf(1) atoms.

[CIF] data_KCeHf2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.831 _cell_length_b 5.831 _cell_length_c 5.831 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCeHf2O6 _chemical_formula_sum 'K1 Ce1 Hf2 O6' _cell_volume 140.209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.500 0.500 1.0 Ce Ce1 1 0.000 0.000 0.000 1.0 Hf Hf2 1 0.250 0.250 0.250 1.0 Hf Hf3 1 0.750 0.750 0.750 1.0 O O4 1 0.000 0.000 0.500 1.0 O O5 1 0.500 0.500 0.000 1.0 O O6 1 0.000 0.500 0.500 1.0 O O7 1 0.500 0.000 0.000 1.0 O O8 1 0.000 0.500 0.000 1.0 O O9 1 0.500 0.000 0.500 1.0 [/CIF]

NaCuFe2(VO4)3

P1

triclinic

NaCuFe2(VO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(18), and one O(2) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(14), one O(17), one O(18), one O(2), and one O(7) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(23), one O(3), and one O(6) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the second V site, V(2) is bonded to one O(2), one O(24), one O(4), and one O(5) atom to form VO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. In the third V site, V(3) is bonded to one O(12), one O(15), one O(17), and one O(7) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-62°. In the fourth V site, V(4) is bonded to one O(11), one O(16), one O(18), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-61°. In the fifth V site, V(5) is bonded to one O(13), one O(19), one O(22), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-50°. In the sixth V site, V(6) is bonded to one O(10), one O(14), one O(20), and one O(21) atom to form VO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-49°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(17), one O(23), one O(24), one O(5), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(18), one O(23), one O(24), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Cu(1)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(20), one O(21), one O(3), one O(4), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, and an edgeedge with one Cu(2)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(19), one O(22), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, and an edgeedge with one Cu(1)O5 trigonal bipyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(14), one O(15), one O(22), and one O(6) atom to form CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(5)O4 tetrahedra, a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Fe(4)O6 octahedra. In the second Cu site, Cu(2) is bonded to one O(11), one O(13), one O(16), one O(21), and one O(5) atom to form CuO5 trigonal bipyramids that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(5)O4 tetrahedra, a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(3)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(2), one V(3), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(4) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(5) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Na(2), one V(6), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(3), and one Cu(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(4), and one Cu(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(5), and one Cu(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(6), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Cu(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(1), and one Cu(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(3), and one Fe(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(4), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(5) and one Fe(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(6) and one Fe(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one V(6), one Fe(3), and one Cu(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(4), and one Cu(1) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Fe(2) atom.

NaCuFe2(VO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(18), and one O(2) atom. The Na(1)-O(1) bond length is 2.24 Å. The Na(1)-O(13) bond length is 2.88 Å. The Na(1)-O(14) bond length is 2.95 Å. The Na(1)-O(17) bond length is 2.35 Å. The Na(1)-O(18) bond length is 2.39 Å. The Na(1)-O(2) bond length is 2.26 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(14), one O(17), one O(18), one O(2), and one O(7) atom. The Na(2)-O(1) bond length is 2.35 Å. The Na(2)-O(10) bond length is 2.94 Å. The Na(2)-O(14) bond length is 2.65 Å. The Na(2)-O(17) bond length is 2.90 Å. The Na(2)-O(18) bond length is 2.67 Å. The Na(2)-O(2) bond length is 2.31 Å. The Na(2)-O(7) bond length is 2.94 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(23), one O(3), and one O(6) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and a cornercorner with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. The V(1)-O(1) bond length is 1.66 Å. The V(1)-O(23) bond length is 1.80 Å. The V(1)-O(3) bond length is 1.77 Å. The V(1)-O(6) bond length is 1.76 Å. In the second V site, V(2) is bonded to one O(2), one O(24), one O(4), and one O(5) atom to form VO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. The V(2)-O(2) bond length is 1.66 Å. The V(2)-O(24) bond length is 1.80 Å. The V(2)-O(4) bond length is 1.77 Å. The V(2)-O(5) bond length is 1.76 Å. In the third V site, V(3) is bonded to one O(12), one O(15), one O(17), and one O(7) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-62°. The V(3)-O(12) bond length is 1.80 Å. The V(3)-O(15) bond length is 1.78 Å. The V(3)-O(17) bond length is 1.74 Å. The V(3)-O(7) bond length is 1.70 Å. In the fourth V site, V(4) is bonded to one O(11), one O(16), one O(18), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-61°. The V(4)-O(11) bond length is 1.81 Å. The V(4)-O(16) bond length is 1.77 Å. The V(4)-O(18) bond length is 1.75 Å. The V(4)-O(8) bond length is 1.69 Å. In the fifth V site, V(5) is bonded to one O(13), one O(19), one O(22), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 14-50°. The V(5)-O(13) bond length is 1.73 Å. The V(5)-O(19) bond length is 1.72 Å. The V(5)-O(22) bond length is 1.78 Å. The V(5)-O(9) bond length is 1.74 Å. In the sixth V site, V(6) is bonded to one O(10), one O(14), one O(20), and one O(21) atom to form VO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, a cornercorner with one Cu(1)O5 trigonal bipyramid, and a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 15-49°. The V(6)-O(10) bond length is 1.74 Å. The V(6)-O(14) bond length is 1.74 Å. The V(6)-O(20) bond length is 1.72 Å. The V(6)-O(21) bond length is 1.77 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(17), one O(23), one O(24), one O(5), and one O(9) atom to form FeO6 octahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Cu(2)O5 trigonal bipyramid. The Fe(1)-O(16) bond length is 2.16 Å. The Fe(1)-O(17) bond length is 2.06 Å. The Fe(1)-O(23) bond length is 2.11 Å. The Fe(1)-O(24) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 1.98 Å. The Fe(1)-O(9) bond length is 1.92 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(18), one O(23), one O(24), and one O(6) atom to form FeO6 octahedra that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Cu(1)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 1.94 Å. The Fe(2)-O(15) bond length is 2.15 Å. The Fe(2)-O(18) bond length is 2.06 Å. The Fe(2)-O(23) bond length is 2.02 Å. The Fe(2)-O(24) bond length is 2.09 Å. The Fe(2)-O(6) bond length is 1.98 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(20), one O(21), one O(3), one O(4), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(6)O4 tetrahedra, an edgeedge with one Fe(4)O6 octahedra, and an edgeedge with one Cu(2)O5 trigonal bipyramid. The Fe(3)-O(11) bond length is 2.06 Å. The Fe(3)-O(20) bond length is 1.95 Å. The Fe(3)-O(21) bond length is 2.01 Å. The Fe(3)-O(3) bond length is 2.03 Å. The Fe(3)-O(4) bond length is 2.10 Å. The Fe(3)-O(7) bond length is 2.03 Å. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(19), one O(22), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(3)O4 tetrahedra, a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, and an edgeedge with one Cu(1)O5 trigonal bipyramid. The Fe(4)-O(12) bond length is 2.07 Å. The Fe(4)-O(19) bond length is 1.95 Å. The Fe(4)-O(22) bond length is 2.02 Å. The Fe(4)-O(3) bond length is 2.10 Å. The Fe(4)-O(4) bond length is 2.03 Å. The Fe(4)-O(8) bond length is 2.01 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(14), one O(15), one O(22), and one O(6) atom to form CuO5 trigonal bipyramids that share a cornercorner with one V(1)O4 tetrahedra, a cornercorner with one V(5)O4 tetrahedra, a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Fe(4)O6 octahedra. The Cu(1)-O(12) bond length is 2.00 Å. The Cu(1)-O(14) bond length is 1.94 Å. The Cu(1)-O(15) bond length is 1.96 Å. The Cu(1)-O(22) bond length is 2.12 Å. The Cu(1)-O(6) bond length is 2.15 Å. In the second Cu site, Cu(2) is bonded to one O(11), one O(13), one O(16), one O(21), and one O(5) atom to form CuO5 trigonal bipyramids that share a cornercorner with one V(2)O4 tetrahedra, a cornercorner with one V(5)O4 tetrahedra, a cornercorner with one V(6)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(3)O6 octahedra. The Cu(2)-O(11) bond length is 2.01 Å. The Cu(2)-O(13) bond length is 1.92 Å. The Cu(2)-O(16) bond length is 1.96 Å. The Cu(2)-O(21) bond length is 2.15 Å. The Cu(2)-O(5) bond length is 2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Fe(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Na(2), one V(3), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(4) and one Fe(4) atom. In the ninth O site, O(9) is bonded in a linear geometry to one V(5) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Na(2), one V(6), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(3), and one Cu(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(4), and one Cu(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(1), one V(5), and one Cu(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(6), and one Cu(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Cu(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one V(4), one Fe(1), and one Cu(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(3), and one Fe(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one V(4), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one V(5) and one Fe(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(6) and one Fe(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one V(6), one Fe(3), and one Cu(2) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one V(5), one Fe(4), and one Cu(1) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one Fe(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Fe(2) atom.

[CIF] data_NaV3Fe2CuO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.745 _cell_length_b 8.338 _cell_length_c 9.945 _cell_angle_alpha 107.099 _cell_angle_beta 103.815 _cell_angle_gamma 102.085 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaV3Fe2CuO12 _chemical_formula_sum 'Na2 V6 Fe4 Cu2 O24' _cell_volume 495.072 _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 0.508 0.001 0.503 1.0 Na Na1 1 0.013 0.975 0.448 1.0 V V2 1 0.611 0.589 0.332 1.0 V V3 1 0.389 0.410 0.668 1.0 V V4 1 0.724 0.164 0.260 1.0 V V5 1 0.274 0.837 0.739 1.0 V V6 1 0.908 0.228 0.873 1.0 V V7 1 0.092 0.771 0.126 1.0 Fe Fe8 1 0.880 0.450 0.608 1.0 Fe Fe9 1 0.121 0.549 0.393 1.0 Fe Fe10 1 0.547 0.704 0.016 1.0 Fe Fe11 1 0.453 0.295 0.983 1.0 Cu Cu12 1 0.222 0.213 0.203 1.0 Cu Cu13 1 0.776 0.786 0.794 1.0 O O14 1 0.670 0.804 0.419 1.0 O O15 1 0.333 0.196 0.580 1.0 O O16 1 0.578 0.553 0.142 1.0 O O17 1 0.422 0.447 0.858 1.0 O O18 1 0.630 0.518 0.651 1.0 O O19 1 0.369 0.483 0.350 1.0 O O20 1 0.684 0.944 0.180 1.0 O O21 1 0.319 0.056 0.822 1.0 O O22 1 0.930 0.342 0.754 1.0 O O23 1 0.068 0.661 0.248 1.0 O O24 1 0.496 0.779 0.834 1.0 O O25 1 0.502 0.220 0.166 1.0 O O26 1 0.810 0.006 0.764 1.0 O O27 1 0.186 0.993 0.239 1.0 O O28 1 0.979 0.274 0.259 1.0 O O29 1 0.021 0.726 0.742 1.0 O O30 1 0.742 0.203 0.445 1.0 O O31 1 0.257 0.798 0.553 1.0 O O32 1 0.731 0.283 0.965 1.0 O O33 1 0.270 0.717 0.035 1.0 O O34 1 0.840 0.728 0.993 1.0 O O35 1 0.161 0.272 0.007 1.0 O O36 1 0.831 0.525 0.420 1.0 O O37 1 0.170 0.475 0.579 1.0 [/CIF]

MgAg20(BiO4)4

P1

triclinic

MgAg20(BiO4)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(7) atom. There are twenty inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to one O(16) and one O(9) atom. In the second Ag site, Ag(2) is bonded in a linear geometry to one O(5) and one O(8) atom. In the third Ag site, Ag(3) is bonded in a linear geometry to one O(1) and one O(3) atom. In the fourth Ag site, Ag(4) is bonded in a linear geometry to one O(2) and one O(4) atom. In the fifth Ag site, Ag(5) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. In the sixth Ag site, Ag(6) is bonded in a 3-coordinate geometry to one O(13), one O(3), and one O(6) atom. In the seventh Ag site, Ag(7) is bonded in a distorted T-shaped geometry to one O(12), one O(15), and one O(2) atom. In the eighth Ag site, Ag(8) is bonded in a distorted T-shaped geometry to one O(1), one O(11), and one O(16) atom. In the ninth Ag site, Ag(9) is bonded in a linear geometry to one O(11) and one O(2) atom. In the tenth Ag site, Ag(10) is bonded in a linear geometry to one O(1) and one O(12) atom. In the eleventh Ag site, Ag(11) is bonded in a distorted single-bond geometry to one O(4) atom. In the twelfth Ag site, Ag(12) is bonded in a 3-coordinate geometry to one O(14), one O(3), and one O(6) atom. In the thirteenth Ag site, Ag(13) is bonded in a distorted bent 150 degrees geometry to one O(11) and one O(13) atom. In the fourteenth Ag site, Ag(14) is bonded in a linear geometry to one O(12) and one O(14) atom. In the fifteenth Ag site, Ag(15) is bonded in a distorted single-bond geometry to one O(7) atom. In the sixteenth Ag site, Ag(16) is bonded in a linear geometry to one O(5) and one O(8) atom. In the seventeenth Ag site, Ag(17) is bonded in a linear geometry to one O(16) and one O(9) atom. In the eighteenth Ag site, Ag(18) is bonded in a linear geometry to one O(10) and one O(15) atom. In the nineteenth Ag site, Ag(19) is bonded in a distorted linear geometry to one O(6) and one O(7) atom. In the twentieth Ag site, Ag(20) is bonded in a linear geometry to one O(10) and one O(15) atom. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(10), one O(14), one O(4), one O(6), and one O(8) atom to form edge-sharing BiO5 square pyramids. In the second Bi site, Bi(2) is bonded to one O(13), one O(3), one O(5), and one O(9) atom to form distorted corner-sharing BiO4 trigonal pyramids. In the third Bi site, Bi(3) is bonded to one O(10), one O(12), one O(16), one O(2), and one O(8) atom to form edge-sharing BiO5 square pyramids. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(11), one O(15), one O(7), and one O(9) atom to form distorted corner-sharing BiO5 square pyramids. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Ag(10), one Ag(3), one Ag(8), and one Bi(4) atom to form distorted OAg3Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, corners with two equivalent O(11)Ag3Bi tetrahedra, and a cornercorner with one O(3)Ag3Bi trigonal pyramid. In the second O site, O(2) is bonded to one Ag(4), one Ag(7), one Ag(9), and one Bi(3) atom to form distorted OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, and corners with two equivalent O(12)Ag3Bi tetrahedra. In the third O site, O(3) is bonded to one Ag(12), one Ag(3), one Ag(6), and one Bi(2) atom to form distorted OAg3Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(1)Ag3Bi trigonal pyramid, a cornercorner with one O(5)Ag3Bi trigonal pyramid, corners with two equivalent O(6)Ag3Bi trigonal pyramids, and an edgeedge with one O(13)MgAg2Bi trigonal pyramid. In the fourth O site, O(4) is bonded to one Ag(11), one Ag(4), one Ag(5), and one Bi(1) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(5)Ag3Bi trigonal pyramid, and a cornercorner with one O(6)Ag3Bi trigonal pyramid. In the fifth O site, O(5) is bonded to one Ag(16), one Ag(2), one Ag(5), and one Bi(2) atom to form OAg3Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, corners with two equivalent O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(3)Ag3Bi trigonal pyramid, and a cornercorner with one O(13)MgAg2Bi trigonal pyramid. In the sixth O site, O(6) is bonded to one Ag(12), one Ag(19), one Ag(6), and one Bi(1) atom to form distorted OAg3Bi trigonal pyramids that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, a cornercorner with one O(13)MgAg2Bi trigonal pyramid, and corners with two equivalent O(3)Ag3Bi trigonal pyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), one Ag(15), one Ag(19), and one Bi(4) atom. In the eighth O site, O(8) is bonded to one Ag(16), one Ag(2), one Bi(1), and one Bi(3) atom to form OAg2Bi2 tetrahedra that share a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, a cornercorner with one O(6)Ag3Bi trigonal pyramid, corners with two equivalent O(5)Ag3Bi trigonal pyramids, and an edgeedge with one O(10)Ag2Bi2 tetrahedra. In the ninth O site, O(9) is bonded to one Ag(1), one Ag(17), one Bi(2), and one Bi(4) atom to form distorted OAg2Bi2 tetrahedra that share a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, corners with two equivalent O(16)Ag3Bi tetrahedra, a cornercorner with one O(1)Ag3Bi trigonal pyramid, a cornercorner with one O(3)Ag3Bi trigonal pyramid, a cornercorner with one O(5)Ag3Bi trigonal pyramid, and a cornercorner with one O(13)MgAg2Bi trigonal pyramid. In the tenth O site, O(10) is bonded to one Ag(18), one Ag(20), one Bi(1), and one Bi(3) atom to form distorted OAg2Bi2 tetrahedra that share a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, corners with two equivalent O(15)Ag3Bi tetrahedra, a cornercorner with one O(6)Ag3Bi trigonal pyramid, and an edgeedge with one O(8)Ag2Bi2 tetrahedra. In the eleventh O site, O(11) is bonded to one Ag(13), one Ag(8), one Ag(9), and one Bi(4) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(13)MgAg2Bi trigonal pyramid, and corners with two equivalent O(1)Ag3Bi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Ag(10), one Ag(14), one Ag(7), and one Bi(3) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, corners with two equivalent O(2)Ag3Bi tetrahedra, and a cornercorner with one O(1)Ag3Bi trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Mg(1), one Ag(13), one Ag(6), and one Bi(2) atom to form distorted OMgAg2Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(5)Ag3Bi trigonal pyramid, a cornercorner with one O(6)Ag3Bi trigonal pyramid, and an edgeedge with one O(3)Ag3Bi trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ag(12), one Ag(14), and one Bi(1) atom. In the fifteenth O site, O(15) is bonded to one Ag(18), one Ag(20), one Ag(7), and one Bi(4) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, corners with two equivalent O(10)Ag2Bi2 tetrahedra, and a cornercorner with one O(1)Ag3Bi trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Ag(1), one Ag(17), one Ag(8), and one Bi(3) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, corners with two equivalent O(9)Ag2Bi2 tetrahedra, and a cornercorner with one O(1)Ag3Bi trigonal pyramid.

MgAg20(BiO4)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(7) atom. The Mg(1)-O(13) bond length is 1.96 Å. The Mg(1)-O(7) bond length is 1.96 Å. There are twenty inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to one O(16) and one O(9) atom. The Ag(1)-O(16) bond length is 2.12 Å. The Ag(1)-O(9) bond length is 2.13 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one O(5) and one O(8) atom. The Ag(2)-O(5) bond length is 2.10 Å. The Ag(2)-O(8) bond length is 2.10 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to one O(1) and one O(3) atom. The Ag(3)-O(1) bond length is 2.10 Å. The Ag(3)-O(3) bond length is 2.10 Å. In the fourth Ag site, Ag(4) is bonded in a linear geometry to one O(2) and one O(4) atom. The Ag(4)-O(2) bond length is 2.10 Å. The Ag(4)-O(4) bond length is 2.09 Å. In the fifth Ag site, Ag(5) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The Ag(5)-O(4) bond length is 2.19 Å. The Ag(5)-O(5) bond length is 2.34 Å. In the sixth Ag site, Ag(6) is bonded in a 3-coordinate geometry to one O(13), one O(3), and one O(6) atom. The Ag(6)-O(13) bond length is 2.20 Å. The Ag(6)-O(3) bond length is 2.63 Å. The Ag(6)-O(6) bond length is 2.11 Å. In the seventh Ag site, Ag(7) is bonded in a distorted T-shaped geometry to one O(12), one O(15), and one O(2) atom. The Ag(7)-O(12) bond length is 2.27 Å. The Ag(7)-O(15) bond length is 2.25 Å. The Ag(7)-O(2) bond length is 2.54 Å. In the eighth Ag site, Ag(8) is bonded in a distorted T-shaped geometry to one O(1), one O(11), and one O(16) atom. The Ag(8)-O(1) bond length is 2.69 Å. The Ag(8)-O(11) bond length is 2.21 Å. The Ag(8)-O(16) bond length is 2.21 Å. In the ninth Ag site, Ag(9) is bonded in a linear geometry to one O(11) and one O(2) atom. The Ag(9)-O(11) bond length is 2.21 Å. The Ag(9)-O(2) bond length is 2.12 Å. In the tenth Ag site, Ag(10) is bonded in a linear geometry to one O(1) and one O(12) atom. The Ag(10)-O(1) bond length is 2.16 Å. The Ag(10)-O(12) bond length is 2.22 Å. In the eleventh Ag site, Ag(11) is bonded in a distorted single-bond geometry to one O(4) atom. The Ag(11)-O(4) bond length is 2.22 Å. In the twelfth Ag site, Ag(12) is bonded in a 3-coordinate geometry to one O(14), one O(3), and one O(6) atom. The Ag(12)-O(14) bond length is 2.23 Å. The Ag(12)-O(3) bond length is 2.30 Å. The Ag(12)-O(6) bond length is 2.46 Å. In the thirteenth Ag site, Ag(13) is bonded in a distorted bent 150 degrees geometry to one O(11) and one O(13) atom. The Ag(13)-O(11) bond length is 2.21 Å. The Ag(13)-O(13) bond length is 2.24 Å. In the fourteenth Ag site, Ag(14) is bonded in a linear geometry to one O(12) and one O(14) atom. The Ag(14)-O(12) bond length is 2.22 Å. The Ag(14)-O(14) bond length is 2.17 Å. In the fifteenth Ag site, Ag(15) is bonded in a distorted single-bond geometry to one O(7) atom. The Ag(15)-O(7) bond length is 2.36 Å. In the sixteenth Ag site, Ag(16) is bonded in a linear geometry to one O(5) and one O(8) atom. The Ag(16)-O(5) bond length is 2.12 Å. The Ag(16)-O(8) bond length is 2.13 Å. In the seventeenth Ag site, Ag(17) is bonded in a linear geometry to one O(16) and one O(9) atom. The Ag(17)-O(16) bond length is 2.14 Å. The Ag(17)-O(9) bond length is 2.14 Å. In the eighteenth Ag site, Ag(18) is bonded in a linear geometry to one O(10) and one O(15) atom. The Ag(18)-O(10) bond length is 2.12 Å. The Ag(18)-O(15) bond length is 2.16 Å. In the nineteenth Ag site, Ag(19) is bonded in a distorted linear geometry to one O(6) and one O(7) atom. The Ag(19)-O(6) bond length is 2.13 Å. The Ag(19)-O(7) bond length is 2.24 Å. In the twentieth Ag site, Ag(20) is bonded in a linear geometry to one O(10) and one O(15) atom. The Ag(20)-O(10) bond length is 2.14 Å. The Ag(20)-O(15) bond length is 2.17 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(10), one O(14), one O(4), one O(6), and one O(8) atom to form edge-sharing BiO5 square pyramids. The Bi(1)-O(10) bond length is 2.37 Å. The Bi(1)-O(14) bond length is 2.14 Å. The Bi(1)-O(4) bond length is 2.28 Å. The Bi(1)-O(6) bond length is 2.32 Å. The Bi(1)-O(8) bond length is 2.41 Å. In the second Bi site, Bi(2) is bonded to one O(13), one O(3), one O(5), and one O(9) atom to form distorted corner-sharing BiO4 trigonal pyramids. The Bi(2)-O(13) bond length is 2.21 Å. The Bi(2)-O(3) bond length is 2.10 Å. The Bi(2)-O(5) bond length is 2.29 Å. The Bi(2)-O(9) bond length is 2.46 Å. In the third Bi site, Bi(3) is bonded to one O(10), one O(12), one O(16), one O(2), and one O(8) atom to form edge-sharing BiO5 square pyramids. The Bi(3)-O(10) bond length is 2.44 Å. The Bi(3)-O(12) bond length is 2.20 Å. The Bi(3)-O(16) bond length is 2.36 Å. The Bi(3)-O(2) bond length is 2.22 Å. The Bi(3)-O(8) bond length is 2.32 Å. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(11), one O(15), one O(7), and one O(9) atom to form distorted corner-sharing BiO5 square pyramids. The Bi(4)-O(1) bond length is 2.20 Å. The Bi(4)-O(11) bond length is 2.18 Å. The Bi(4)-O(15) bond length is 2.34 Å. The Bi(4)-O(7) bond length is 2.39 Å. The Bi(4)-O(9) bond length is 2.58 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Ag(10), one Ag(3), one Ag(8), and one Bi(4) atom to form distorted OAg3Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, corners with two equivalent O(11)Ag3Bi tetrahedra, and a cornercorner with one O(3)Ag3Bi trigonal pyramid. In the second O site, O(2) is bonded to one Ag(4), one Ag(7), one Ag(9), and one Bi(3) atom to form distorted OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, and corners with two equivalent O(12)Ag3Bi tetrahedra. In the third O site, O(3) is bonded to one Ag(12), one Ag(3), one Ag(6), and one Bi(2) atom to form distorted OAg3Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(1)Ag3Bi trigonal pyramid, a cornercorner with one O(5)Ag3Bi trigonal pyramid, corners with two equivalent O(6)Ag3Bi trigonal pyramids, and an edgeedge with one O(13)MgAg2Bi trigonal pyramid. In the fourth O site, O(4) is bonded to one Ag(11), one Ag(4), one Ag(5), and one Bi(1) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(5)Ag3Bi trigonal pyramid, and a cornercorner with one O(6)Ag3Bi trigonal pyramid. In the fifth O site, O(5) is bonded to one Ag(16), one Ag(2), one Ag(5), and one Bi(2) atom to form OAg3Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, corners with two equivalent O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(3)Ag3Bi trigonal pyramid, and a cornercorner with one O(13)MgAg2Bi trigonal pyramid. In the sixth O site, O(6) is bonded to one Ag(12), one Ag(19), one Ag(6), and one Bi(1) atom to form distorted OAg3Bi trigonal pyramids that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, a cornercorner with one O(13)MgAg2Bi trigonal pyramid, and corners with two equivalent O(3)Ag3Bi trigonal pyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), one Ag(15), one Ag(19), and one Bi(4) atom. In the eighth O site, O(8) is bonded to one Ag(16), one Ag(2), one Bi(1), and one Bi(3) atom to form OAg2Bi2 tetrahedra that share a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, a cornercorner with one O(6)Ag3Bi trigonal pyramid, corners with two equivalent O(5)Ag3Bi trigonal pyramids, and an edgeedge with one O(10)Ag2Bi2 tetrahedra. In the ninth O site, O(9) is bonded to one Ag(1), one Ag(17), one Bi(2), and one Bi(4) atom to form distorted OAg2Bi2 tetrahedra that share a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, corners with two equivalent O(16)Ag3Bi tetrahedra, a cornercorner with one O(1)Ag3Bi trigonal pyramid, a cornercorner with one O(3)Ag3Bi trigonal pyramid, a cornercorner with one O(5)Ag3Bi trigonal pyramid, and a cornercorner with one O(13)MgAg2Bi trigonal pyramid. In the tenth O site, O(10) is bonded to one Ag(18), one Ag(20), one Bi(1), and one Bi(3) atom to form distorted OAg2Bi2 tetrahedra that share a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(4)Ag3Bi tetrahedra, corners with two equivalent O(15)Ag3Bi tetrahedra, a cornercorner with one O(6)Ag3Bi trigonal pyramid, and an edgeedge with one O(8)Ag2Bi2 tetrahedra. In the eleventh O site, O(11) is bonded to one Ag(13), one Ag(8), one Ag(9), and one Bi(4) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, a cornercorner with one O(13)MgAg2Bi trigonal pyramid, and corners with two equivalent O(1)Ag3Bi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Ag(10), one Ag(14), one Ag(7), and one Bi(3) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(15)Ag3Bi tetrahedra, a cornercorner with one O(16)Ag3Bi tetrahedra, corners with two equivalent O(2)Ag3Bi tetrahedra, and a cornercorner with one O(1)Ag3Bi trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Mg(1), one Ag(13), one Ag(6), and one Bi(2) atom to form distorted OMgAg2Bi trigonal pyramids that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(5)Ag3Bi trigonal pyramid, a cornercorner with one O(6)Ag3Bi trigonal pyramid, and an edgeedge with one O(3)Ag3Bi trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ag(12), one Ag(14), and one Bi(1) atom. In the fifteenth O site, O(15) is bonded to one Ag(18), one Ag(20), one Ag(7), and one Bi(4) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(9)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, corners with two equivalent O(10)Ag2Bi2 tetrahedra, and a cornercorner with one O(1)Ag3Bi trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Ag(1), one Ag(17), one Ag(8), and one Bi(3) atom to form OAg3Bi tetrahedra that share a cornercorner with one O(10)Ag2Bi2 tetrahedra, a cornercorner with one O(8)Ag2Bi2 tetrahedra, a cornercorner with one O(11)Ag3Bi tetrahedra, a cornercorner with one O(12)Ag3Bi tetrahedra, a cornercorner with one O(2)Ag3Bi tetrahedra, corners with two equivalent O(9)Ag2Bi2 tetrahedra, and a cornercorner with one O(1)Ag3Bi trigonal pyramid.

[CIF] data_MgAg20(BiO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.976 _cell_length_b 9.146 _cell_length_c 13.746 _cell_angle_alpha 93.611 _cell_angle_beta 94.299 _cell_angle_gamma 89.050 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAg20(BiO4)4 _chemical_formula_sum 'Mg1 Ag20 Bi4 O16' _cell_volume 747.675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.530 0.035 0.874 1.0 Ag Ag1 1 0.200 0.720 0.144 1.0 Ag Ag2 1 0.803 0.769 0.633 1.0 Ag Ag3 1 0.071 0.464 0.006 1.0 Ag Ag4 1 0.505 0.016 0.498 1.0 Ag Ag5 1 0.898 0.088 0.703 1.0 Ag Ag6 1 0.527 0.663 0.829 1.0 Ag Ag7 1 0.977 0.872 0.330 1.0 Ag Ag8 1 0.472 0.363 0.173 1.0 Ag Ag9 1 0.508 0.993 0.267 1.0 Ag Ag10 1 0.952 0.492 0.253 1.0 Ag Ag11 1 0.354 0.183 0.721 1.0 Ag Ag12 1 0.086 0.452 0.738 1.0 Ag Ag13 1 0.408 0.954 0.060 1.0 Ag Ag14 1 0.053 0.528 0.489 1.0 Ag Ag15 1 0.123 0.191 0.881 1.0 Ag Ag16 1 0.301 0.767 0.636 1.0 Ag Ag17 1 0.711 0.722 0.133 1.0 Ag Ag18 1 0.770 0.242 0.355 1.0 Ag Ag19 1 0.696 0.326 0.860 1.0 Ag Ag20 1 0.256 0.246 0.354 1.0 Bi Bi21 1 0.599 0.412 0.590 1.0 Bi Bi22 1 0.023 0.803 0.887 1.0 Bi Bi23 1 0.499 0.637 0.379 1.0 Bi Bi24 1 0.934 0.115 0.112 1.0 O O25 1 0.027 0.347 0.129 1.0 O O26 1 0.395 0.871 0.380 1.0 O O27 1 0.139 0.584 0.886 1.0 O O28 1 0.611 0.166 0.611 1.0 O O29 1 0.061 0.859 0.729 1.0 O O30 1 0.682 0.486 0.753 1.0 O O31 1 0.785 0.132 0.947 1.0 O O32 1 0.542 0.662 0.548 1.0 O O33 1 0.952 0.838 0.061 1.0 O O34 1 0.525 0.380 0.418 1.0 O O35 1 0.585 0.133 0.148 1.0 O O36 1 0.865 0.650 0.374 1.0 O O37 1 0.384 0.856 0.906 1.0 O O38 1 0.243 0.404 0.597 1.0 O O39 1 0.005 0.101 0.281 1.0 O O40 1 0.476 0.602 0.207 1.0 [/CIF]

Ba2CoRuO6

P3m1

trigonal

Ba2CoRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, faces with three equivalent Ru(3)O6 octahedra, and faces with three equivalent Co(3)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ru(2)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(4), three equivalent O(6), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(2)O6 octahedra, a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, a faceface with one Co(3)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth Ba site, Ba(4) is bonded to three equivalent O(3), three equivalent O(5), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ru(3)O6 octahedra, a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, a faceface with one Ru(1)O6 octahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fifth Ba site, Ba(5) is bonded to three equivalent O(2), three equivalent O(5), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, corners with three equivalent Co(3)O6 octahedra, a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, a faceface with one Ru(2)O6 octahedra, faces with three equivalent Ru(3)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1), three equivalent O(6), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, a faceface with one Ru(3)O6 octahedra, faces with three equivalent Ru(2)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form RuO6 octahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and a faceface with one Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Ru site, Ru(2) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form RuO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Co(2)O6 octahedra, a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Ru site, Ru(3) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form RuO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Co(2)O6 octahedra, a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and a faceface with one Co(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Ru(2)O6 octahedra, corners with three equivalent Ru(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and faces with three equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Co site, Co(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form distorted CoO6 octahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and a faceface with one Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(5), one Ru(3), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(6), one Ru(2), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Ru(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Ba(4), one Ba(5), two equivalent Ba(1), one Ru(3), and one Co(3) atom to form a mixture of distorted corner and face-sharing OBa4CoRu octahedra. The corner-sharing octahedral tilt angles range from 7-60°. In the sixth O site, O(6) is bonded to one Ba(3), one Ba(6), two equivalent Ba(2), one Ru(1), and one Ru(2) atom to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°.

Ba2CoRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, faces with three equivalent Ru(3)O6 octahedra, and faces with three equivalent Co(3)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.98 Å. All Ba(1)-O(4) bond lengths are 2.87 Å. All Ba(1)-O(5) bond lengths are 2.91 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, a faceface with one Co(1)O6 octahedra, a faceface with one Co(2)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ru(2)O6 octahedra. All Ba(2)-O(2) bond lengths are 2.91 Å. All Ba(2)-O(3) bond lengths are 2.88 Å. All Ba(2)-O(6) bond lengths are 2.91 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(4), three equivalent O(6), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(2)O6 octahedra, a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, a faceface with one Co(3)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Ba(3)-O(4) bond lengths are 2.89 Å. All Ba(3)-O(6) bond lengths are 2.94 Å. All Ba(3)-O(3) bond lengths are 2.91 Å. In the fourth Ba site, Ba(4) is bonded to three equivalent O(3), three equivalent O(5), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ru(3)O6 octahedra, a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, a faceface with one Ru(1)O6 octahedra, faces with three equivalent Co(1)O6 octahedra, and faces with three equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ba(4)-O(3) bond lengths are 3.02 Å. All Ba(4)-O(5) bond lengths are 2.91 Å. All Ba(4)-O(4) bond lengths are 2.91 Å. In the fifth Ba site, Ba(5) is bonded to three equivalent O(2), three equivalent O(5), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, corners with three equivalent Co(3)O6 octahedra, a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, a faceface with one Ru(2)O6 octahedra, faces with three equivalent Ru(3)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ba(5)-O(2) bond lengths are 2.99 Å. All Ba(5)-O(5) bond lengths are 2.88 Å. All Ba(5)-O(1) bond lengths are 2.91 Å. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1), three equivalent O(6), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra, a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, a faceface with one Ru(3)O6 octahedra, faces with three equivalent Ru(2)O6 octahedra, and faces with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(6)-O(1) bond lengths are 2.90 Å. All Ba(6)-O(6) bond lengths are 2.90 Å. All Ba(6)-O(2) bond lengths are 2.91 Å. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form RuO6 octahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and a faceface with one Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ru(1)-O(3) bond lengths are 1.94 Å. All Ru(1)-O(6) bond lengths are 2.04 Å. In the second Ru site, Ru(2) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form RuO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Co(2)O6 octahedra, a faceface with one Ba(5)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ru(2)-O(2) bond lengths are 1.94 Å. All Ru(2)-O(6) bond lengths are 2.03 Å. In the third Ru site, Ru(3) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form RuO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Co(2)O6 octahedra, a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and a faceface with one Co(3)O6 octahedra. The corner-sharing octahedra are not tilted. All Ru(3)-O(1) bond lengths are 1.94 Å. All Ru(3)-O(5) bond lengths are 1.96 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-5°. All Co(1)-O(3) bond lengths are 2.14 Å. All Co(1)-O(4) bond lengths are 2.06 Å. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Ru(2)O6 octahedra, corners with three equivalent Ru(3)O6 octahedra, a faceface with one Ba(1)O12 cuboctahedra, a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and faces with three equivalent Ba(6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. All Co(2)-O(1) bond lengths are 2.09 Å. All Co(2)-O(2) bond lengths are 2.13 Å. In the third Co site, Co(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form distorted CoO6 octahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with three equivalent Co(1)O6 octahedra, a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and a faceface with one Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Co(3)-O(4) bond lengths are 1.87 Å. All Co(3)-O(5) bond lengths are 2.11 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(5), one Ru(3), and one Co(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(6), one Ru(2), and one Co(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(3), one Ru(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Ba(4), one Ba(5), two equivalent Ba(1), one Ru(3), and one Co(3) atom to form a mixture of distorted corner and face-sharing OBa4CoRu octahedra. The corner-sharing octahedral tilt angles range from 7-60°. In the sixth O site, O(6) is bonded to one Ba(3), one Ba(6), two equivalent Ba(2), one Ru(1), and one Ru(2) atom to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°.

[CIF] data_Ba2CoRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.815 _cell_length_b 5.815 _cell_length_c 14.142 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoRuO6 _chemical_formula_sum 'Ba6 Co3 Ru3 O18' _cell_volume 414.178 _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 Ba Ba0 1 0.000 0.000 0.254 1.0 Ba Ba1 1 0.000 0.000 0.749 1.0 Ba Ba2 1 0.667 0.333 0.584 1.0 Ba Ba3 1 0.333 0.667 0.407 1.0 Ba Ba4 1 0.333 0.667 0.091 1.0 Ba Ba5 1 0.667 0.333 0.913 1.0 Co Co6 1 0.000 0.000 0.496 1.0 Co Co7 1 0.000 0.000 0.002 1.0 Co Co8 1 0.667 0.333 0.352 1.0 Ru Ru9 1 0.333 0.667 0.660 1.0 Ru Ru10 1 0.333 0.667 0.840 1.0 Ru Ru11 1 0.667 0.333 0.159 1.0 O O12 1 0.346 0.173 0.083 1.0 O O13 1 0.827 0.173 0.083 1.0 O O14 1 0.827 0.654 0.083 1.0 O O15 1 0.656 0.828 0.914 1.0 O O16 1 0.172 0.828 0.914 1.0 O O17 1 0.172 0.344 0.914 1.0 O O18 1 0.659 0.829 0.586 1.0 O O19 1 0.171 0.829 0.586 1.0 O O20 1 0.171 0.341 0.586 1.0 O O21 1 0.342 0.171 0.416 1.0 O O22 1 0.829 0.171 0.416 1.0 O O23 1 0.829 0.658 0.416 1.0 O O24 1 0.967 0.484 0.248 1.0 O O25 1 0.516 0.484 0.248 1.0 O O26 1 0.516 0.033 0.248 1.0 O O27 1 0.017 0.509 0.750 1.0 O O28 1 0.491 0.509 0.750 1.0 O O29 1 0.491 0.983 0.750 1.0 [/CIF]

TmMn6Sn6

P6/mmm

hexagonal

TmMn6Sn6 crystallizes in the hexagonal P6/mmm space group. Tm(1) is bonded to two equivalent Sn(2) and six equivalent Sn(3) atoms to form distorted edge-sharing TmSn8 hexagonal bipyramids. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to one Tm(1), six equivalent Mn(1), and one Sn(2) atom. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Mn(1) atoms.

TmMn6Sn6 crystallizes in the hexagonal P6/mmm space group. Tm(1) is bonded to two equivalent Sn(2) and six equivalent Sn(3) atoms to form distorted edge-sharing TmSn8 hexagonal bipyramids. Both Tm(1)-Sn(2) bond lengths are 3.05 Å. All Tm(1)-Sn(3) bond lengths are 3.27 Å. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. Both Mn(1)-Sn(1) bond lengths are 2.84 Å. Both Mn(1)-Sn(2) bond lengths are 2.94 Å. Both Mn(1)-Sn(3) bond lengths are 2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to one Tm(1), six equivalent Mn(1), and one Sn(2) atom. The Sn(2)-Sn(2) bond length is 3.04 Å. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Mn(1) atoms.

[CIF] data_Tm(MnSn)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.670 _cell_length_b 5.670 _cell_length_c 9.144 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(MnSn)6 _chemical_formula_sum 'Tm1 Mn6 Sn6' _cell_volume 254.622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.000 0.500 0.753 1.0 Mn Mn2 1 0.500 0.000 0.247 1.0 Mn Mn3 1 0.500 0.500 0.247 1.0 Mn Mn4 1 0.000 0.500 0.247 1.0 Mn Mn5 1 0.500 0.000 0.753 1.0 Mn Mn6 1 0.500 0.500 0.753 1.0 Sn Sn7 1 0.667 0.333 0.500 1.0 Sn Sn8 1 0.000 0.000 0.334 1.0 Sn Sn9 1 0.000 0.000 0.666 1.0 Sn Sn10 1 0.333 0.667 0.000 1.0 Sn Sn11 1 0.667 0.333 0.000 1.0 Sn Sn12 1 0.333 0.667 0.500 1.0 [/CIF]

LiMg6BO7

P4mm

tetragonal

LiMg6BO7 crystallizes in the tetragonal P4mm space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(4) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and four equivalent O(4) atoms to form MgO5 square pyramids that share a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share a cornercorner with one Mg(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-29°. B(1) is bonded in a linear geometry to one O(1), one O(2), and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Mg(3) and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Mg(4) and one B(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(5)Mg4B2 octahedra, corners with four equivalent O(4)Li2Mg4 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(2), and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Mg4B2 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

LiMg6BO7 crystallizes in the tetragonal P4mm space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(4) atoms. All Li(1)-O(4) bond lengths are 2.16 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and four equivalent O(4) atoms to form MgO5 square pyramids that share a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. The Mg(1)-O(3) bond length is 2.04 Å. All Mg(1)-O(4) bond lengths are 2.16 Å. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share a cornercorner with one Mg(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. The Mg(2)-O(3) bond length is 2.04 Å. All Mg(2)-O(5) bond lengths are 2.16 Å. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(1) atoms. The Mg(3)-O(4) bond length is 2.05 Å. The Mg(3)-O(5) bond length is 1.98 Å. Both Mg(3)-O(1) bond lengths are 2.24 Å. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-29°. The Mg(4)-O(4) bond length is 2.05 Å. The Mg(4)-O(5) bond length is 1.98 Å. Both Mg(4)-O(2) bond lengths are 2.23 Å. Both Mg(4)-O(3) bond lengths are 2.16 Å. B(1) is bonded in a linear geometry to one O(1), one O(2), and four equivalent O(5) atoms. The B(1)-O(1) bond length is 1.42 Å. The B(1)-O(2) bond length is 1.43 Å. All B(1)-O(5) bond lengths are 2.16 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Mg(3) and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Mg(4) and one B(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(5)Mg4B2 octahedra, corners with four equivalent O(4)Li2Mg4 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(2), and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Mg4B2 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.

[CIF] data_LiMg6BO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.065 _cell_length_b 4.323 _cell_length_c 4.323 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg6BO7 _chemical_formula_sum 'Li1 Mg6 B1 O7' _cell_volume 150.728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.004 0.000 0.000 1.0 Mg Mg1 1 0.003 0.500 0.500 1.0 Mg Mg2 1 0.497 0.500 0.500 1.0 Mg Mg3 1 0.254 0.000 0.500 1.0 Mg Mg4 1 0.745 0.000 0.500 1.0 Mg Mg5 1 0.254 0.500 0.000 1.0 Mg Mg6 1 0.745 0.500 0.000 1.0 B B7 1 0.501 0.000 0.000 1.0 O O8 1 0.324 0.000 0.000 1.0 O O9 1 0.677 0.000 0.000 1.0 O O10 1 0.749 0.500 0.500 1.0 O O11 1 0.999 0.000 0.500 1.0 O O12 1 0.499 0.000 0.500 1.0 O O13 1 0.999 0.500 0.000 1.0 O O14 1 0.499 0.500 0.000 1.0 [/CIF]

PdCuNi

P3m1

trigonal

PdCuNi crystallizes in the trigonal P3m1 space group. Pd(1) is bonded to six equivalent Pd(1), three equivalent Ni(1), and three equivalent Cu(1) atoms to form PdCu3Ni3Pd6 cuboctahedra that share corners with three equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, corners with three equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, corners with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with nine equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, edges with nine equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, faces with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, faces with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, and faces with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra. Ni(1) is bonded to three equivalent Pd(1), six equivalent Ni(1), and three equivalent Cu(1) atoms to form NiCu3Ni6Pd3 cuboctahedra that share corners with three equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, corners with three equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, corners with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, edges with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, edges with nine equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with nine equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, faces with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, faces with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, and faces with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra. Cu(1) is bonded to three equivalent Pd(1), three equivalent Ni(1), and six equivalent Cu(1) atoms to form CuCu6Ni3Pd3 cuboctahedra that share corners with three equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, corners with three equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, corners with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, edges with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, edges with nine equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with nine equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, faces with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, faces with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, and faces with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra.

PdCuNi crystallizes in the trigonal P3m1 space group. Pd(1) is bonded to six equivalent Pd(1), three equivalent Ni(1), and three equivalent Cu(1) atoms to form PdCu3Ni3Pd6 cuboctahedra that share corners with three equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, corners with three equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, corners with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with nine equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, edges with nine equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, faces with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, faces with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, and faces with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra. All Pd(1)-Pd(1) bond lengths are 2.66 Å. All Pd(1)-Ni(1) bond lengths are 2.66 Å. All Pd(1)-Cu(1) bond lengths are 2.69 Å. Ni(1) is bonded to three equivalent Pd(1), six equivalent Ni(1), and three equivalent Cu(1) atoms to form NiCu3Ni6Pd3 cuboctahedra that share corners with three equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, corners with three equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, corners with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, edges with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, edges with nine equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with nine equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, faces with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, faces with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, and faces with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.66 Å. All Ni(1)-Cu(1) bond lengths are 2.49 Å. Cu(1) is bonded to three equivalent Pd(1), three equivalent Ni(1), and six equivalent Cu(1) atoms to form CuCu6Ni3Pd3 cuboctahedra that share corners with three equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, corners with three equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, corners with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, edges with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra, edges with nine equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, edges with nine equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, faces with six equivalent Pd(1)Cu3Ni3Pd6 cuboctahedra, faces with six equivalent Ni(1)Cu3Ni6Pd3 cuboctahedra, and faces with six equivalent Cu(1)Cu6Ni3Pd3 cuboctahedra. All Cu(1)-Cu(1) bond lengths are 2.66 Å.

[CIF] data_CuNiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.659 _cell_length_b 2.659 _cell_length_c 6.353 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNiPd _chemical_formula_sum 'Cu1 Ni1 Pd1' _cell_volume 38.904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.000 0.000 0.013 1.0 Ni Ni1 1 0.667 0.333 0.322 1.0 Pd Pd2 1 0.333 0.667 0.665 1.0 [/CIF]

TiRuGe

Ima2

orthorhombic

TiRuGe crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), one Ge(1), and four equivalent Ge(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ru(2), one Ge(1), and four equivalent Ge(2) atoms. In the third Ti site, Ti(3) is bonded in a 9-coordinate geometry to two equivalent Ru(1), two equivalent Ru(2), one Ge(1), and four equivalent Ge(2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to one Ti(2), one Ti(3), two equivalent Ti(1), two equivalent Ge(1), and two equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), two equivalent Ru(1), and four equivalent Ru(2) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Ru(1), and two equivalent Ru(2) atoms.

TiRuGe crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), one Ge(1), and four equivalent Ge(2) atoms. Both Ti(1)-Ru(1) bond lengths are 2.90 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) Ti(1)-Ru(2) bond lengths. The Ti(1)-Ge(1) bond length is 2.94 Å. All Ti(1)-Ge(2) bond lengths are 2.71 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ru(2), one Ge(1), and four equivalent Ge(2) atoms. Both Ti(2)-Ru(2) bond lengths are 2.88 Å. The Ti(2)-Ge(1) bond length is 2.68 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Ti(2)-Ge(2) bond lengths. In the third Ti site, Ti(3) is bonded in a 9-coordinate geometry to two equivalent Ru(1), two equivalent Ru(2), one Ge(1), and four equivalent Ge(2) atoms. Both Ti(3)-Ru(1) bond lengths are 2.83 Å. Both Ti(3)-Ru(2) bond lengths are 2.88 Å. The Ti(3)-Ge(1) bond length is 2.74 Å. There are two shorter (2.68 Å) and two longer (2.70 Å) Ti(3)-Ge(2) bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. Both Ru(1)-Ge(1) bond lengths are 2.53 Å. Both Ru(1)-Ge(2) bond lengths are 2.53 Å. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to one Ti(2), one Ti(3), two equivalent Ti(1), two equivalent Ge(1), and two equivalent Ge(2) atoms. There is one shorter (2.48 Å) and one longer (2.50 Å) Ru(2)-Ge(1) bond length. There is one shorter (2.51 Å) and one longer (2.52 Å) Ru(2)-Ge(2) bond length. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), two equivalent Ru(1), and four equivalent Ru(2) atoms. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Ru(1), and two equivalent Ru(2) atoms.

[CIF] data_TiGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.542 _cell_length_b 7.542 _cell_length_c 7.542 _cell_angle_alpha 127.966 _cell_angle_beta 122.606 _cell_angle_gamma 81.138 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGeRu _chemical_formula_sum 'Ti6 Ge6 Ru6' _cell_volume 274.535 _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 Ti Ti0 1 0.555 0.104 0.049 1.0 Ti Ti1 1 0.445 0.494 0.549 1.0 Ti Ti2 1 0.973 0.494 0.021 1.0 Ti Ti3 1 0.027 0.048 0.521 1.0 Ti Ti4 1 0.752 0.917 0.666 1.0 Ti Ti5 1 0.248 0.914 0.166 1.0 Ge Ge6 1 0.782 0.537 0.256 1.0 Ge Ge7 1 0.218 0.474 0.756 1.0 Ge Ge8 1 0.336 0.828 0.499 1.0 Ge Ge9 1 0.664 0.163 0.491 1.0 Ge Ge10 1 0.829 0.828 0.991 1.0 Ge Ge11 1 0.171 0.163 0.999 1.0 Ru Ru12 1 0.500 0.244 0.744 1.0 Ru Ru13 1 0.000 0.244 0.244 1.0 Ru Ru14 1 0.165 0.750 0.661 1.0 Ru Ru15 1 0.835 0.496 0.584 1.0 Ru Ru16 1 0.588 0.750 0.084 1.0 Ru Ru17 1 0.412 0.496 0.161 1.0 [/CIF]

CaTm2O4

Pnma

orthorhombic

CaTm2O4 crystallizes in the orthorhombic Pnma space group. Ca(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 Tm sites. In the first Tm site, Tm(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Tm site, Tm(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Tm(2), and two equivalent Tm(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Tm(1) atoms to form a mixture of edge and corner-sharing OCa2Tm3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Tm(1), and two equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids.

CaTm2O4 crystallizes in the orthorhombic Pnma space group. Ca(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 (2.76 Å) and one longer (2.77 Å) Ca(1)-O(1) bond length. Both Ca(1)-O(2) bond lengths are 2.52 Å. Both Ca(1)-O(3) bond lengths are 2.50 Å. Both Ca(1)-O(4) bond lengths are 2.60 Å. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. The Tm(1)-O(4) bond length is 2.24 Å. Both Tm(1)-O(1) bond lengths are 2.16 Å. There is one shorter (2.29 Å) and two longer (2.33 Å) Tm(1)-O(3) bond lengths. In the second Tm site, Tm(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. The Tm(2)-O(1) bond length is 2.19 Å. Both Tm(2)-O(4) bond lengths are 2.27 Å. There is one shorter (2.24 Å) and two longer (2.29 Å) Tm(2)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Tm(2), and two equivalent Tm(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Tm(1) atoms to form a mixture of edge and corner-sharing OCa2Tm3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Tm(1), and two equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids.

[CIF] data_CaTm2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.328 _cell_length_b 9.851 _cell_length_c 11.663 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTm2O4 _chemical_formula_sum 'Ca4 Tm8 O16' _cell_volume 382.320 _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 0.750 0.248 0.649 1.0 Ca Ca1 1 0.250 0.252 0.149 1.0 Ca Ca2 1 0.750 0.748 0.851 1.0 Ca Ca3 1 0.250 0.752 0.351 1.0 Tm Tm4 1 0.750 0.079 0.390 1.0 Tm Tm5 1 0.750 0.076 0.886 1.0 Tm Tm6 1 0.250 0.424 0.386 1.0 Tm Tm7 1 0.250 0.421 0.890 1.0 Tm Tm8 1 0.750 0.579 0.110 1.0 Tm Tm9 1 0.750 0.576 0.614 1.0 Tm Tm10 1 0.250 0.924 0.114 1.0 Tm Tm11 1 0.250 0.921 0.610 1.0 O O12 1 0.250 0.021 0.283 1.0 O O13 1 0.750 0.079 0.078 1.0 O O14 1 0.250 0.130 0.524 1.0 O O15 1 0.250 0.210 0.818 1.0 O O16 1 0.750 0.290 0.318 1.0 O O17 1 0.750 0.370 0.024 1.0 O O18 1 0.250 0.421 0.578 1.0 O O19 1 0.750 0.479 0.783 1.0 O O20 1 0.250 0.521 0.217 1.0 O O21 1 0.750 0.579 0.422 1.0 O O22 1 0.250 0.630 0.976 1.0 O O23 1 0.250 0.710 0.682 1.0 O O24 1 0.750 0.790 0.182 1.0 O O25 1 0.750 0.870 0.476 1.0 O O26 1 0.250 0.921 0.922 1.0 O O27 1 0.750 0.979 0.717 1.0 [/CIF]

(Rb)2AuTaF6

Fm-3m

cubic

(Rb)2AuTaF6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight 7440-17-7 atoms, four 7440-57-5 atoms, and four TaF6 clusters. In each TaF6 cluster, Ta(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. F(1) is bonded in a single-bond geometry to one Ta(1) atom.

(Rb)2AuTaF6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight 7440-17-7 atoms, four 7440-57-5 atoms, and four TaF6 clusters. In each TaF6 cluster, Ta(1) is bonded in an octahedral geometry to six equivalent F(1) atoms. All Ta(1)-F(1) bond lengths are 1.92 Å. F(1) is bonded in a single-bond geometry to one Ta(1) atom.

[CIF] data_Rb2TaAuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.268 _cell_length_b 7.268 _cell_length_c 7.268 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2TaAuF6 _chemical_formula_sum 'Rb2 Ta1 Au1 F6' _cell_volume 271.445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Ta Ta2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 F F4 1 0.813 0.187 0.187 1.0 F F5 1 0.187 0.187 0.813 1.0 F F6 1 0.187 0.813 0.813 1.0 F F7 1 0.187 0.813 0.187 1.0 F F8 1 0.813 0.187 0.813 1.0 F F9 1 0.813 0.813 0.187 1.0 [/CIF]

RhPS

P2_13

cubic

RhPS crystallizes in the cubic P2_13 space group. Rh(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form RhP3S3 octahedra that share corners with twelve equivalent Rh(1)P3S3 octahedra, corners with three equivalent P(1)Rh3S tetrahedra, and corners with three equivalent S(1)PRh3 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. P(1) is bonded to three equivalent Rh(1) and one S(1) atom to form distorted PRh3S tetrahedra that share corners with three equivalent Rh(1)P3S3 octahedra, corners with six equivalent P(1)Rh3S tetrahedra, and corners with nine equivalent S(1)PRh3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. S(1) is bonded to three equivalent Rh(1) and one P(1) atom to form SPRh3 tetrahedra that share corners with three equivalent Rh(1)P3S3 octahedra, corners with six equivalent S(1)PRh3 tetrahedra, and corners with nine equivalent P(1)Rh3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.

RhPS crystallizes in the cubic P2_13 space group. Rh(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form RhP3S3 octahedra that share corners with twelve equivalent Rh(1)P3S3 octahedra, corners with three equivalent P(1)Rh3S tetrahedra, and corners with three equivalent S(1)PRh3 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. All Rh(1)-P(1) bond lengths are 2.35 Å. All Rh(1)-S(1) bond lengths are 2.41 Å. P(1) is bonded to three equivalent Rh(1) and one S(1) atom to form distorted PRh3S tetrahedra that share corners with three equivalent Rh(1)P3S3 octahedra, corners with six equivalent P(1)Rh3S tetrahedra, and corners with nine equivalent S(1)PRh3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The P(1)-S(1) bond length is 2.15 Å. S(1) is bonded to three equivalent Rh(1) and one P(1) atom to form SPRh3 tetrahedra that share corners with three equivalent Rh(1)P3S3 octahedra, corners with six equivalent S(1)PRh3 tetrahedra, and corners with nine equivalent P(1)Rh3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.

[CIF] data_PRhS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.663 _cell_length_b 5.663 _cell_length_c 5.663 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PRhS _chemical_formula_sum 'P4 Rh4 S4' _cell_volume 181.590 _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 P P0 1 0.110 0.890 0.390 1.0 P P1 1 0.890 0.390 0.110 1.0 P P2 1 0.390 0.110 0.890 1.0 P P3 1 0.610 0.610 0.610 1.0 Rh Rh4 1 0.506 0.494 0.994 1.0 Rh Rh5 1 0.494 0.994 0.506 1.0 Rh Rh6 1 0.994 0.506 0.494 1.0 Rh Rh7 1 0.006 0.006 0.006 1.0 S S8 1 0.890 0.110 0.610 1.0 S S9 1 0.110 0.610 0.890 1.0 S S10 1 0.610 0.890 0.110 1.0 S S11 1 0.390 0.390 0.390 1.0 [/CIF]

Ba6Mn2Zn(ClF2)6

P-3

trigonal

Ba6Mn2Zn(ClF2)6 crystallizes in the trigonal P-3 space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent Cl(1), three equivalent F(1), and three equivalent F(2) atoms. Mn(1) is bonded in a distorted pentagonal pyramidal geometry to three equivalent F(1) and three equivalent F(2) atoms. Zn(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. Cl(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Zn(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Ba(1) and one Mn(1) atom to form a mixture of edge and corner-sharing FBa3Mn tetrahedra. In the second F site, F(2) is bonded to three equivalent Ba(1) and one Mn(1) atom to form a mixture of edge and corner-sharing FBa3Mn tetrahedra.

Ba6Mn2Zn(ClF2)6 crystallizes in the trigonal P-3 space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent Cl(1), three equivalent F(1), and three equivalent F(2) atoms. There are a spread of Ba(1)-Cl(1) bond distances ranging from 3.24-3.48 Å. There are a spread of Ba(1)-F(1) bond distances ranging from 2.68-2.84 Å. There are a spread of Ba(1)-F(2) bond distances ranging from 2.69-2.84 Å. Mn(1) is bonded in a distorted pentagonal pyramidal geometry to three equivalent F(1) and three equivalent F(2) atoms. All Mn(1)-F(1) bond lengths are 2.17 Å. All Mn(1)-F(2) bond lengths are 2.18 Å. Zn(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. All Zn(1)-Cl(1) bond lengths are 2.50 Å. Cl(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Zn(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Ba(1) and one Mn(1) atom to form a mixture of edge and corner-sharing FBa3Mn tetrahedra. In the second F site, F(2) is bonded to three equivalent Ba(1) and one Mn(1) atom to form a mixture of edge and corner-sharing FBa3Mn tetrahedra.

[CIF] data_Ba6Mn2Zn(ClF2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.243 _cell_length_b 10.243 _cell_length_c 5.931 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Mn2Zn(ClF2)6 _chemical_formula_sum 'Ba6 Mn2 Zn1 Cl6 F12' _cell_volume 538.931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.403 0.092 0.750 1.0 Ba Ba1 1 0.689 0.597 0.750 1.0 Ba Ba2 1 0.908 0.311 0.750 1.0 Ba Ba3 1 0.597 0.908 0.250 1.0 Ba Ba4 1 0.311 0.403 0.250 1.0 Ba Ba5 1 0.092 0.689 0.250 1.0 Mn Mn6 1 0.667 0.333 0.249 1.0 Mn Mn7 1 0.333 0.667 0.751 1.0 Zn Zn8 1 0.000 0.000 0.000 1.0 Cl Cl9 1 0.222 0.049 0.235 1.0 Cl Cl10 1 0.827 0.778 0.235 1.0 Cl Cl11 1 0.951 0.173 0.235 1.0 Cl Cl12 1 0.778 0.951 0.765 1.0 Cl Cl13 1 0.173 0.222 0.765 1.0 Cl Cl14 1 0.049 0.827 0.765 1.0 F F15 1 0.519 0.359 0.013 1.0 F F16 1 0.839 0.481 0.013 1.0 F F17 1 0.641 0.161 0.013 1.0 F F18 1 0.482 0.642 0.513 1.0 F F19 1 0.161 0.518 0.513 1.0 F F20 1 0.358 0.839 0.513 1.0 F F21 1 0.481 0.641 0.987 1.0 F F22 1 0.161 0.519 0.987 1.0 F F23 1 0.359 0.839 0.987 1.0 F F24 1 0.518 0.358 0.487 1.0 F F25 1 0.839 0.482 0.487 1.0 F F26 1 0.642 0.161 0.487 1.0 [/CIF]

Ba2MgPr4(CuO5)2

Amm2

orthorhombic

Ba2MgPr4(CuO5)2 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one Cu(2), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Mg(1) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(2), and two equivalent O(1) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Pr site, Pr(2) 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 third Pr site, Pr(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Pr(1), two equivalent Pr(2), and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Pr(3), two equivalent Pr(2), and one Cu(1) atom to form distorted OBa2Pr3Cu octahedra that share corners with four equivalent O(4)Ba2Pr4 octahedra, faces with two equivalent O(2)Ba2Pr3Cu octahedra, and faces with two equivalent O(4)Ba2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Pr(1), one Pr(2), one Pr(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Pr(1), one Pr(3), and two equivalent Pr(2) atoms to form distorted OBa2Pr4 octahedra that share corners with four equivalent O(2)Ba2Pr3Cu octahedra, corners with six equivalent O(4)Ba2Pr4 octahedra, and faces with two equivalent O(2)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 15-49°.

Ba2MgPr4(CuO5)2 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one Cu(2), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. The Ba(1)-Mg(1) bond length is 2.99 Å. The Ba(1)-Cu(2) bond length is 3.02 Å. Both Ba(1)-O(2) bond lengths are 2.75 Å. Both Ba(1)-O(4) bond lengths are 3.10 Å. There are two shorter (2.95 Å) and two longer (3.21 Å) Ba(1)-O(3) bond lengths. Mg(1) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(2), and two equivalent O(1) atoms. The Mg(1)-Cu(2) bond length is 2.34 Å. Both Mg(1)-O(1) bond lengths are 1.89 Å. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. Both Pr(1)-O(1) bond lengths are 2.35 Å. Both Pr(1)-O(4) bond lengths are 2.72 Å. All Pr(1)-O(3) bond lengths are 2.56 Å. In the second Pr site, Pr(2) 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 Pr(2)-O(1) bond lengths are 2.78 Å. Both Pr(2)-O(2) bond lengths are 2.74 Å. Both Pr(2)-O(3) bond lengths are 2.38 Å. There is one shorter (2.48 Å) and one longer (2.51 Å) Pr(2)-O(4) bond length. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. Both Pr(3)-O(2) bond lengths are 2.32 Å. Both Pr(3)-O(4) bond lengths are 2.55 Å. All Pr(3)-O(3) bond lengths are 2.70 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 2.15 Å. Both Cu(1)-O(2) bond lengths are 2.03 Å. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), and four equivalent O(3) atoms. All Cu(2)-O(3) bond lengths are 2.10 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Pr(1), two equivalent Pr(2), and one Cu(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Pr(3), two equivalent Pr(2), and one Cu(1) atom to form distorted OBa2Pr3Cu octahedra that share corners with four equivalent O(4)Ba2Pr4 octahedra, faces with two equivalent O(2)Ba2Pr3Cu octahedra, and faces with two equivalent O(4)Ba2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Pr(1), one Pr(2), one Pr(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Pr(1), one Pr(3), and two equivalent Pr(2) atoms to form distorted OBa2Pr4 octahedra that share corners with four equivalent O(2)Ba2Pr3Cu octahedra, corners with six equivalent O(4)Ba2Pr4 octahedra, and faces with two equivalent O(2)Ba2Pr3Cu octahedra. The corner-sharing octahedral tilt angles range from 15-49°.

[CIF] data_Ba2Pr4Mg(CuO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.143 _cell_length_b 6.934 _cell_length_c 6.934 _cell_angle_alpha 92.974 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Pr4Mg(CuO5)2 _chemical_formula_sum 'Ba2 Pr4 Mg1 Cu2 O10' _cell_volume 294.986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.453 0.546 1.0 Ba Ba1 1 0.000 0.046 0.953 1.0 Pr Pr2 1 0.500 0.839 0.339 1.0 Pr Pr3 1 0.500 0.680 0.823 1.0 Pr Pr4 1 0.500 0.323 0.180 1.0 Pr Pr5 1 0.500 0.173 0.673 1.0 Mg Mg6 1 0.000 0.771 0.271 1.0 Cu Cu7 1 0.000 0.495 0.995 1.0 Cu Cu8 1 0.000 0.016 0.516 1.0 O O9 1 0.248 0.653 0.153 1.0 O O10 1 0.250 0.356 0.856 1.0 O O11 1 0.250 0.135 0.353 1.0 O O12 1 0.250 0.853 0.635 1.0 O O13 1 0.752 0.653 0.153 1.0 O O14 1 0.750 0.853 0.635 1.0 O O15 1 0.750 0.135 0.353 1.0 O O16 1 0.750 0.356 0.856 1.0 O O17 1 0.500 0.004 0.992 1.0 O O18 1 0.500 0.492 0.504 1.0 [/CIF]

MgYAu

P-62m

hexagonal

MgYAu crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to two equivalent Au(1) and two equivalent Au(2) atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. Y(1) is bonded in a 5-coordinate geometry to one Au(2) and four equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(2) is bonded in a 9-coordinate geometry to six equivalent Mg(1) and three equivalent Y(1) atoms. In the second Au site, Au(1) is bonded in a 9-coordinate geometry to three equivalent Mg(1) and six equivalent Y(1) atoms.

MgYAu crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to two equivalent Au(1) and two equivalent Au(2) atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. Both Mg(1)-Au(1) bond lengths are 2.92 Å. Both Mg(1)-Au(2) bond lengths are 2.77 Å. Y(1) is bonded in a 5-coordinate geometry to one Au(2) and four equivalent Au(1) atoms. The Y(1)-Au(2) bond length is 3.12 Å. All Y(1)-Au(1) bond lengths are 3.07 Å. There are two inequivalent Au sites. In the first Au site, Au(2) is bonded in a 9-coordinate geometry to six equivalent Mg(1) and three equivalent Y(1) atoms. In the second Au site, Au(1) is bonded in a 9-coordinate geometry to three equivalent Mg(1) and six equivalent Y(1) atoms.

[CIF] data_YMgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.576 _cell_length_b 7.576 _cell_length_c 4.094 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgAu _chemical_formula_sum 'Y3 Mg3 Au3' _cell_volume 203.477 _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 Y Y0 1 0.588 0.000 0.000 1.0 Y Y1 1 0.000 0.588 0.000 1.0 Y Y2 1 0.412 0.412 0.000 1.0 Mg Mg3 1 0.245 0.000 0.500 1.0 Mg Mg4 1 0.000 0.245 0.500 1.0 Mg Mg5 1 0.755 0.755 0.500 1.0 Au Au6 1 0.333 0.667 0.500 1.0 Au Au7 1 0.667 0.333 0.500 1.0 Au Au8 1 0.000 0.000 0.000 1.0 [/CIF]

MgCa

Pmmn

orthorhombic

MgCa crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded to six equivalent Ca(1) and six equivalent Mg(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaCa6Mg6 cuboctahedra. Mg(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ca(1) atoms.

MgCa crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded to six equivalent Ca(1) and six equivalent Mg(1) atoms to form a mixture of distorted face, corner, and edge-sharing CaCa6Mg6 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.69 Å) Ca(1)-Ca(1) bond lengths. There are a spread of Ca(1)-Mg(1) bond distances ranging from 3.48-3.56 Å. Mg(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ca(1) atoms.

[CIF] data_CaMg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.693 _cell_length_b 5.810 _cell_length_c 5.989 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg _chemical_formula_sum 'Ca2 Mg2' _cell_volume 128.486 _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 0.093 1.0 Ca Ca1 1 0.500 0.500 0.907 1.0 Mg Mg2 1 0.500 0.000 0.585 1.0 Mg Mg3 1 0.000 0.500 0.415 1.0 [/CIF]

Rb4UC3O11

C2/c

monoclinic

Rb4UC3O11 crystallizes in the monoclinic C2/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. U(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Rb(1), two equivalent Rb(2), and one U(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), one U(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Rb(1), two equivalent Rb(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), one U(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), one U(1), and one C(1) atom.

Rb4UC3O11 crystallizes in the monoclinic C2/c space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. The Rb(1)-O(2) bond length is 3.28 Å. The Rb(1)-O(4) bond length is 3.02 Å. The Rb(1)-O(6) bond length is 3.09 Å. There is one shorter (3.19 Å) and one longer (3.22 Å) Rb(1)-O(1) bond length. There is one shorter (2.89 Å) and one longer (3.03 Å) Rb(1)-O(3) bond length. There is one shorter (3.11 Å) and one longer (3.23 Å) Rb(1)-O(5) bond length. In the second Rb site, Rb(2) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. The Rb(2)-O(3) bond length is 2.97 Å. The Rb(2)-O(4) bond length is 3.12 Å. The Rb(2)-O(5) bond length is 3.20 Å. There is one shorter (3.20 Å) and one longer (3.38 Å) Rb(2)-O(1) bond length. There is one shorter (2.94 Å) and one longer (3.05 Å) Rb(2)-O(2) bond length. There is one shorter (2.98 Å) and one longer (3.25 Å) Rb(2)-O(6) bond length. U(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Both U(1)-O(1) bond lengths are 1.85 Å. Both U(1)-O(2) bond lengths are 2.45 Å. Both U(1)-O(5) bond lengths are 2.45 Å. Both U(1)-O(6) bond lengths are 2.45 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The C(1)-O(2) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.26 Å. The C(1)-O(6) bond length is 1.32 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(5) atoms. The C(2)-O(4) bond length is 1.27 Å. Both C(2)-O(5) bond lengths are 1.32 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Rb(1), two equivalent Rb(2), and one U(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), one U(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Rb(1), two equivalent Rb(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), one U(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), one U(1), and one C(1) atom.

[CIF] data_Rb4UC3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.354 _cell_length_b 7.354 _cell_length_c 12.817 _cell_angle_alpha 87.937 _cell_angle_beta 87.937 _cell_angle_gamma 80.939 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4UC3O11 _chemical_formula_sum 'Rb8 U2 C6 O22' _cell_volume 683.756 _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 0.428 0.783 0.459 1.0 Rb Rb1 1 0.572 0.217 0.541 1.0 Rb Rb2 1 0.217 0.572 0.041 1.0 Rb Rb3 1 0.783 0.428 0.959 1.0 Rb Rb4 1 0.344 0.025 0.154 1.0 Rb Rb5 1 0.656 0.975 0.846 1.0 Rb Rb6 1 0.975 0.656 0.346 1.0 Rb Rb7 1 0.025 0.344 0.654 1.0 U U8 1 0.811 0.189 0.250 1.0 U U9 1 0.189 0.811 0.750 1.0 C C10 1 0.839 0.916 0.091 1.0 C C11 1 0.161 0.084 0.909 1.0 C C12 1 0.084 0.161 0.409 1.0 C C13 1 0.916 0.839 0.591 1.0 C C14 1 0.507 0.493 0.250 1.0 C C15 1 0.493 0.507 0.750 1.0 O O16 1 0.660 0.040 0.317 1.0 O O17 1 0.340 0.960 0.683 1.0 O O18 1 0.960 0.340 0.183 1.0 O O19 1 0.040 0.660 0.817 1.0 O O20 1 0.911 0.963 0.664 1.0 O O21 1 0.089 0.037 0.336 1.0 O O22 1 0.037 0.089 0.836 1.0 O O23 1 0.963 0.911 0.164 1.0 O O24 1 0.783 0.829 0.534 1.0 O O25 1 0.217 0.171 0.466 1.0 O O26 1 0.171 0.217 0.966 1.0 O O27 1 0.829 0.783 0.034 1.0 O O28 1 0.374 0.626 0.250 1.0 O O29 1 0.626 0.374 0.750 1.0 O O30 1 0.543 0.380 0.172 1.0 O O31 1 0.457 0.620 0.828 1.0 O O32 1 0.620 0.457 0.328 1.0 O O33 1 0.380 0.543 0.672 1.0 O O34 1 0.725 0.074 0.085 1.0 O O35 1 0.275 0.926 0.915 1.0 O O36 1 0.926 0.275 0.415 1.0 O O37 1 0.074 0.725 0.585 1.0 [/CIF]

Li5V3Cr2O10

P-1

triclinic

Li5V3Cr2O10 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. Cr(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form CrO6 octahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one V(1), two equivalent V(2), and one Cr(1) atom to form OLi2V3Cr octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, corners with two equivalent O(5)Li4VCr octahedra, an edgeedge with one O(1)Li2V3Cr octahedra, edges with two equivalent O(3)Li4Cr2 octahedra, edges with two equivalent O(5)Li4VCr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(2)Li2V3Cr octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second O site, O(2) is bonded to two equivalent Li(3), one V(1), two equivalent V(2), and one Cr(1) atom to form OLi2V3Cr octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(3)Li4Cr2 octahedra, an edgeedge with one O(3)Li4Cr2 octahedra, edges with two equivalent O(2)Li2V3Cr octahedra, edges with two equivalent O(5)Li4VCr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(1)Li2V3Cr octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(2)Li2V3Cr octahedra, an edgeedge with one O(2)Li2V3Cr octahedra, edges with two equivalent O(1)Li2V3Cr octahedra, edges with two equivalent O(3)Li4Cr2 octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(5)Li4VCr octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(4)Li3V2Cr octahedra, edges with three equivalent O(1)Li2V3Cr octahedra, edges with three equivalent O(2)Li2V3Cr octahedra, edges with three equivalent O(3)Li4Cr2 octahedra, and edges with three equivalent O(5)Li4VCr octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), two equivalent Li(2), one V(2), and one Cr(1) atom to form OLi4VCr octahedra that share a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(1)Li2V3Cr octahedra, an edgeedge with one O(5)Li4VCr octahedra, edges with two equivalent O(1)Li2V3Cr octahedra, edges with two equivalent O(2)Li2V3Cr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(3)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°.

Li5V3Cr2O10 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. Both Li(1)-O(3) bond lengths are 2.13 Å. Both Li(1)-O(4) bond lengths are 2.23 Å. Both Li(1)-O(5) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The Li(2)-O(1) bond length is 2.34 Å. The Li(2)-O(4) bond length is 2.23 Å. There is one shorter (2.11 Å) and one longer (2.14 Å) Li(2)-O(3) bond length. There is one shorter (2.14 Å) and one longer (2.19 Å) Li(2)-O(5) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. The Li(3)-O(1) bond length is 2.18 Å. The Li(3)-O(3) bond length is 2.03 Å. The Li(3)-O(4) bond length is 2.14 Å. The Li(3)-O(5) bond length is 2.03 Å. There is one shorter (2.23 Å) and one longer (2.46 Å) Li(3)-O(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. Both V(1)-O(1) bond lengths are 2.09 Å. Both V(1)-O(2) bond lengths are 2.06 Å. Both V(1)-O(4) bond lengths are 2.04 Å. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The V(2)-O(4) bond length is 2.00 Å. The V(2)-O(5) bond length is 1.95 Å. There is one shorter (2.11 Å) and one longer (2.13 Å) V(2)-O(1) bond length. There is one shorter (2.07 Å) and one longer (2.13 Å) V(2)-O(2) bond length. Cr(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form CrO6 octahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. The Cr(1)-O(1) bond length is 2.11 Å. The Cr(1)-O(2) bond length is 2.09 Å. The Cr(1)-O(4) bond length is 2.08 Å. The Cr(1)-O(5) bond length is 2.02 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Cr(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one V(1), two equivalent V(2), and one Cr(1) atom to form OLi2V3Cr octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, corners with two equivalent O(5)Li4VCr octahedra, an edgeedge with one O(1)Li2V3Cr octahedra, edges with two equivalent O(3)Li4Cr2 octahedra, edges with two equivalent O(5)Li4VCr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(2)Li2V3Cr octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second O site, O(2) is bonded to two equivalent Li(3), one V(1), two equivalent V(2), and one Cr(1) atom to form OLi2V3Cr octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(3)Li4Cr2 octahedra, an edgeedge with one O(3)Li4Cr2 octahedra, edges with two equivalent O(2)Li2V3Cr octahedra, edges with two equivalent O(5)Li4VCr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(1)Li2V3Cr octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Cr(1) atoms to form OLi4Cr2 octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(2)Li2V3Cr octahedra, an edgeedge with one O(2)Li2V3Cr octahedra, edges with two equivalent O(1)Li2V3Cr octahedra, edges with two equivalent O(3)Li4Cr2 octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(5)Li4VCr octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(1) atom to form OLi3V2Cr octahedra that share a cornercorner with one O(1)Li2V3Cr octahedra, a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(4)Li3V2Cr octahedra, edges with three equivalent O(1)Li2V3Cr octahedra, edges with three equivalent O(2)Li2V3Cr octahedra, edges with three equivalent O(3)Li4Cr2 octahedra, and edges with three equivalent O(5)Li4VCr octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), two equivalent Li(2), one V(2), and one Cr(1) atom to form OLi4VCr octahedra that share a cornercorner with one O(2)Li2V3Cr octahedra, a cornercorner with one O(4)Li3V2Cr octahedra, a cornercorner with one O(3)Li4Cr2 octahedra, a cornercorner with one O(5)Li4VCr octahedra, corners with two equivalent O(1)Li2V3Cr octahedra, an edgeedge with one O(5)Li4VCr octahedra, edges with two equivalent O(1)Li2V3Cr octahedra, edges with two equivalent O(2)Li2V3Cr octahedra, edges with three equivalent O(4)Li3V2Cr octahedra, and edges with four equivalent O(3)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°.

[CIF] data_Li5V3Cr2O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.143 _cell_length_b 5.172 _cell_length_c 7.866 _cell_angle_alpha 71.900 _cell_angle_beta 71.523 _cell_angle_gamma 80.428 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5V3Cr2O10 _chemical_formula_sum 'Li5 V3 Cr2 O10' _cell_volume 188.099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.007 0.906 0.692 1.0 Cr Cr1 1 0.993 0.094 0.308 1.0 Li Li2 1 0.000 0.500 0.500 1.0 Li Li3 1 0.495 0.785 0.417 1.0 Li Li4 1 0.505 0.215 0.583 1.0 Li Li5 1 0.519 0.619 0.769 1.0 Li Li6 1 0.481 0.381 0.231 1.0 O O7 1 0.237 0.946 0.861 1.0 O O8 1 0.763 0.054 0.139 1.0 O O9 1 0.764 0.674 0.942 1.0 O O10 1 0.236 0.326 0.058 1.0 O O11 1 0.771 0.866 0.546 1.0 O O12 1 0.229 0.134 0.454 1.0 O O13 1 0.248 0.765 0.235 1.0 O O14 1 0.752 0.235 0.765 1.0 O O15 1 0.228 0.552 0.667 1.0 O O16 1 0.772 0.448 0.333 1.0 V V17 1 0.500 0.000 0.000 1.0 V V18 1 0.002 0.313 0.890 1.0 V V19 1 0.998 0.687 0.110 1.0 [/CIF]

CaMn2O4

P1

triclinic

CaMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(17), one O(3), and one O(4) atom to form CaO4 tetrahedra that share a cornercorner with one Ca(6)O6 octahedra, a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-73°. In the second Ca site, Ca(2) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ca(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. In the third Ca site, Ca(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(8) atom to form distorted CaO6 octahedra that share a cornercorner with one Mn(12)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(13), one O(14), one O(15), one O(16), one O(19), and one O(20) atom to form CaO6 octahedra that share corners with three equivalent Mn(11)O4 tetrahedra, corners with three equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(5)O6 octahedra, an edgeedge with one Ca(6)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. In the fifth Ca site, Ca(5) is bonded to one O(15), one O(18), one O(20), one O(5), one O(7), and one O(9) atom to form CaO6 octahedra that share a cornercorner with one Mn(6)O4 tetrahedra, a cornercorner with one Mn(9)O4 tetrahedra, corners with two equivalent Mn(11)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the sixth Ca site, Ca(6) is bonded to one O(13), one O(16), one O(17), one O(22), one O(23), and one O(24) atom to form distorted CaO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Mn(11)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Mn(12)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(5), and one O(9) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the third Mn site, Mn(3) is bonded to one O(1), one O(21), one O(22), one O(24), one O(3), and one O(4) atom to form MnO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Mn(12)O4 tetrahedra, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ca(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Mn(12)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(14), one O(18), one O(20), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Mn(6)O4 tetrahedra, a cornercorner with one Mn(9)O4 tetrahedra, corners with two equivalent Mn(11)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(5)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(19), and one O(7) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(5)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(14), one O(15), one O(18), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Mn(6)O4 tetrahedra, a cornercorner with one Mn(9)O4 tetrahedra, corners with two equivalent Mn(11)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(5)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the eighth Mn site, Mn(8) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form MnO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Mn(11)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(6)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. In the ninth Mn site, Mn(9) is bonded to one O(12), one O(18), one O(6), and one O(8) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(5)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-68°. In the tenth Mn site, Mn(10) is bonded to one O(16), one O(17), one O(19), one O(21), one O(22), and one O(23) atom to form MnO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Mn(11)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(6)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. In the eleventh Mn site, Mn(11) is bonded to one O(14), one O(15), one O(20), and one O(23) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(6)O6 octahedra, a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the twelfth Mn site, Mn(12) is bonded to one O(10), one O(21), one O(22), and one O(24) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Mn(1), and one Mn(3) atom to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one O(17)Ca2Mn2 tetrahedra, a cornercorner with one O(3)Ca2Mn2 trigonal pyramid, a cornercorner with one O(22)CaMn3 trigonal pyramid, corners with two equivalent O(10)CaMn3 trigonal pyramids, and an edgeedge with one O(3)Ca2Mn2 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Mn(3), and one Mn(4) atom to form distorted OCa2Mn2 trigonal pyramids that share a cornercorner with one O(1)Ca2Mn2 tetrahedra, a cornercorner with one O(17)Ca2Mn2 tetrahedra, a cornercorner with one O(22)CaMn3 trigonal pyramid, corners with two equivalent O(10)CaMn3 trigonal pyramids, and an edgeedge with one O(1)Ca2Mn2 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(5), one Mn(2), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Mn(1), one Mn(4), and one Mn(9) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Mn(5), one Mn(6), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Mn(4), and one Mn(9) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(5), one Mn(2), and one Mn(7) atom. In the tenth O site, O(10) is bonded to one Ca(3), one Mn(1), one Mn(12), and one Mn(4) atom to form distorted OCaMn3 trigonal pyramids that share corners with two equivalent O(1)Ca2Mn2 tetrahedra, a cornercorner with one O(22)CaMn3 trigonal pyramid, and corners with two equivalent O(3)Ca2Mn2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Mn(2), one Mn(5), and one Mn(7) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Mn(1), and one Mn(9) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(6), one Mn(6), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Mn(11), one Mn(5), and one Mn(7) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(5), one Mn(11), and one Mn(7) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(6), one Mn(10), and one Mn(6) atom. In the seventeenth O site, O(17) is bonded to one Ca(1), one Ca(6), one Mn(10), and one Mn(8) atom to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one O(1)Ca2Mn2 tetrahedra, a cornercorner with one O(3)Ca2Mn2 trigonal pyramid, corners with two equivalent O(22)CaMn3 trigonal pyramids, and corners with three equivalent O(23)CaMn3 trigonal pyramids. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Mn(5), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Mn(10), one Mn(6), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(5), one Mn(11), and one Mn(5) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Mn(10), one Mn(12), one Mn(3), and one Mn(8) atom. In the twenty-second O site, O(22) is bonded to one Ca(6), one Mn(10), one Mn(12), and one Mn(3) atom to form distorted OCaMn3 trigonal pyramids that share a cornercorner with one O(1)Ca2Mn2 tetrahedra, corners with two equivalent O(17)Ca2Mn2 tetrahedra, a cornercorner with one O(3)Ca2Mn2 trigonal pyramid, a cornercorner with one O(10)CaMn3 trigonal pyramid, and an edgeedge with one O(23)CaMn3 trigonal pyramid. In the twenty-third O site, O(23) is bonded to one Ca(6), one Mn(10), one Mn(11), and one Mn(8) atom to form distorted OCaMn3 trigonal pyramids that share corners with three equivalent O(17)Ca2Mn2 tetrahedra and an edgeedge with one O(22)CaMn3 trigonal pyramid. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Ca(6), one Mn(12), one Mn(3), and one Mn(8) atom.

CaMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(17), one O(3), and one O(4) atom to form CaO4 tetrahedra that share a cornercorner with one Ca(6)O6 octahedra, a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-73°. The Ca(1)-O(1) bond length is 2.21 Å. The Ca(1)-O(17) bond length is 2.23 Å. The Ca(1)-O(3) bond length is 2.19 Å. The Ca(1)-O(4) bond length is 2.29 Å. In the second Ca site, Ca(2) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ca(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(7)O6 octahedra. The Ca(2)-O(11) bond length is 2.34 Å. The Ca(2)-O(12) bond length is 2.32 Å. The Ca(2)-O(5) bond length is 2.26 Å. The Ca(2)-O(6) bond length is 2.36 Å. The Ca(2)-O(8) bond length is 2.30 Å. The Ca(2)-O(9) bond length is 2.24 Å. In the third Ca site, Ca(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(8) atom to form distorted CaO6 octahedra that share a cornercorner with one Mn(12)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The Ca(3)-O(1) bond length is 2.27 Å. The Ca(3)-O(10) bond length is 2.34 Å. The Ca(3)-O(12) bond length is 2.26 Å. The Ca(3)-O(2) bond length is 2.31 Å. The Ca(3)-O(3) bond length is 2.27 Å. The Ca(3)-O(8) bond length is 2.23 Å. In the fourth Ca site, Ca(4) is bonded to one O(13), one O(14), one O(15), one O(16), one O(19), and one O(20) atom to form CaO6 octahedra that share corners with three equivalent Mn(11)O4 tetrahedra, corners with three equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(5)O6 octahedra, an edgeedge with one Ca(6)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The Ca(4)-O(13) bond length is 2.31 Å. The Ca(4)-O(14) bond length is 2.33 Å. The Ca(4)-O(15) bond length is 2.25 Å. The Ca(4)-O(16) bond length is 2.29 Å. The Ca(4)-O(19) bond length is 2.35 Å. The Ca(4)-O(20) bond length is 2.26 Å. In the fifth Ca site, Ca(5) is bonded to one O(15), one O(18), one O(20), one O(5), one O(7), and one O(9) atom to form CaO6 octahedra that share a cornercorner with one Mn(6)O4 tetrahedra, a cornercorner with one Mn(9)O4 tetrahedra, corners with two equivalent Mn(11)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. The Ca(5)-O(15) bond length is 2.25 Å. The Ca(5)-O(18) bond length is 2.32 Å. The Ca(5)-O(20) bond length is 2.27 Å. The Ca(5)-O(5) bond length is 2.27 Å. The Ca(5)-O(7) bond length is 2.32 Å. The Ca(5)-O(9) bond length is 2.25 Å. In the sixth Ca site, Ca(6) is bonded to one O(13), one O(16), one O(17), one O(22), one O(23), and one O(24) atom to form distorted CaO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Mn(11)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. The Ca(6)-O(13) bond length is 2.28 Å. The Ca(6)-O(16) bond length is 2.25 Å. The Ca(6)-O(17) bond length is 2.30 Å. The Ca(6)-O(22) bond length is 2.29 Å. The Ca(6)-O(23) bond length is 2.30 Å. The Ca(6)-O(24) bond length is 2.31 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share a cornercorner with one Mn(12)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The Mn(1)-O(1) bond length is 1.98 Å. The Mn(1)-O(10) bond length is 2.03 Å. The Mn(1)-O(12) bond length is 1.93 Å. The Mn(1)-O(2) bond length is 2.03 Å. The Mn(1)-O(4) bond length is 2.02 Å. The Mn(1)-O(6) bond length is 1.98 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(5), and one O(9) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. The Mn(2)-O(11) bond length is 2.21 Å. The Mn(2)-O(2) bond length is 2.20 Å. The Mn(2)-O(5) bond length is 2.03 Å. The Mn(2)-O(9) bond length is 2.02 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(21), one O(22), one O(24), one O(3), and one O(4) atom to form MnO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Mn(12)O4 tetrahedra, an edgeedge with one Ca(3)O6 octahedra, an edgeedge with one Ca(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(10)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, and an edgeedge with one Mn(8)O6 octahedra. The Mn(3)-O(1) bond length is 1.93 Å. The Mn(3)-O(21) bond length is 1.99 Å. The Mn(3)-O(22) bond length is 1.98 Å. The Mn(3)-O(24) bond length is 1.98 Å. The Mn(3)-O(3) bond length is 1.92 Å. The Mn(3)-O(4) bond length is 1.95 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Mn(12)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Mn(9)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The Mn(4)-O(10) bond length is 2.06 Å. The Mn(4)-O(2) bond length is 2.04 Å. The Mn(4)-O(3) bond length is 1.95 Å. The Mn(4)-O(4) bond length is 2.28 Å. The Mn(4)-O(6) bond length is 2.33 Å. The Mn(4)-O(8) bond length is 1.91 Å. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(14), one O(18), one O(20), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Mn(6)O4 tetrahedra, a cornercorner with one Mn(9)O4 tetrahedra, corners with two equivalent Mn(11)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(5)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. The Mn(5)-O(11) bond length is 2.08 Å. The Mn(5)-O(14) bond length is 2.08 Å. The Mn(5)-O(18) bond length is 2.07 Å. The Mn(5)-O(20) bond length is 1.95 Å. The Mn(5)-O(5) bond length is 1.94 Å. The Mn(5)-O(7) bond length is 2.07 Å. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(19), and one O(7) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(5)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. The Mn(6)-O(13) bond length is 2.04 Å. The Mn(6)-O(16) bond length is 2.01 Å. The Mn(6)-O(19) bond length is 2.11 Å. The Mn(6)-O(7) bond length is 2.12 Å. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(14), one O(15), one O(18), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Mn(6)O4 tetrahedra, a cornercorner with one Mn(9)O4 tetrahedra, corners with two equivalent Mn(11)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(5)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The Mn(7)-O(11) bond length is 2.08 Å. The Mn(7)-O(14) bond length is 2.08 Å. The Mn(7)-O(15) bond length is 1.93 Å. The Mn(7)-O(18) bond length is 2.06 Å. The Mn(7)-O(7) bond length is 2.06 Å. The Mn(7)-O(9) bond length is 1.93 Å. In the eighth Mn site, Mn(8) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form MnO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Mn(11)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(6)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. The Mn(8)-O(13) bond length is 1.93 Å. The Mn(8)-O(17) bond length is 1.96 Å. The Mn(8)-O(19) bond length is 1.99 Å. The Mn(8)-O(21) bond length is 2.09 Å. The Mn(8)-O(23) bond length is 2.03 Å. The Mn(8)-O(24) bond length is 2.04 Å. In the ninth Mn site, Mn(9) is bonded to one O(12), one O(18), one O(6), and one O(8) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(5)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-68°. The Mn(9)-O(12) bond length is 2.05 Å. The Mn(9)-O(18) bond length is 2.10 Å. The Mn(9)-O(6) bond length is 2.14 Å. The Mn(9)-O(8) bond length is 2.02 Å. In the tenth Mn site, Mn(10) is bonded to one O(16), one O(17), one O(19), one O(21), one O(22), and one O(23) atom to form MnO6 octahedra that share a cornercorner with one Ca(1)O4 tetrahedra, a cornercorner with one Mn(11)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra, an edgeedge with one Ca(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Ca(6)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. The Mn(10)-O(16) bond length is 1.92 Å. The Mn(10)-O(17) bond length is 1.99 Å. The Mn(10)-O(19) bond length is 2.36 Å. The Mn(10)-O(21) bond length is 2.38 Å. The Mn(10)-O(22) bond length is 2.00 Å. The Mn(10)-O(23) bond length is 2.01 Å. In the eleventh Mn site, Mn(11) is bonded to one O(14), one O(15), one O(20), and one O(23) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(6)O6 octahedra, a cornercorner with one Mn(10)O6 octahedra, a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. The Mn(11)-O(14) bond length is 2.22 Å. The Mn(11)-O(15) bond length is 2.02 Å. The Mn(11)-O(20) bond length is 2.03 Å. The Mn(11)-O(23) bond length is 2.24 Å. In the twelfth Mn site, Mn(12) is bonded to one O(10), one O(21), one O(22), and one O(24) atom to form MnO4 tetrahedra that share a cornercorner with one Ca(3)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. The Mn(12)-O(10) bond length is 2.08 Å. The Mn(12)-O(21) bond length is 2.24 Å. The Mn(12)-O(22) bond length is 2.09 Å. The Mn(12)-O(24) bond length is 2.11 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Mn(1), and one Mn(3) atom to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one O(17)Ca2Mn2 tetrahedra, a cornercorner with one O(3)Ca2Mn2 trigonal pyramid, a cornercorner with one O(22)CaMn3 trigonal pyramid, corners with two equivalent O(10)CaMn3 trigonal pyramids, and an edgeedge with one O(3)Ca2Mn2 trigonal pyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Mn(3), and one Mn(4) atom to form distorted OCa2Mn2 trigonal pyramids that share a cornercorner with one O(1)Ca2Mn2 tetrahedra, a cornercorner with one O(17)Ca2Mn2 tetrahedra, a cornercorner with one O(22)CaMn3 trigonal pyramid, corners with two equivalent O(10)CaMn3 trigonal pyramids, and an edgeedge with one O(1)Ca2Mn2 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(5), one Mn(2), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Mn(1), one Mn(4), and one Mn(9) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Mn(5), one Mn(6), and one Mn(7) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Mn(4), and one Mn(9) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(5), one Mn(2), and one Mn(7) atom. In the tenth O site, O(10) is bonded to one Ca(3), one Mn(1), one Mn(12), and one Mn(4) atom to form distorted OCaMn3 trigonal pyramids that share corners with two equivalent O(1)Ca2Mn2 tetrahedra, a cornercorner with one O(22)CaMn3 trigonal pyramid, and corners with two equivalent O(3)Ca2Mn2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Mn(2), one Mn(5), and one Mn(7) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Mn(1), and one Mn(9) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(6), one Mn(6), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Mn(11), one Mn(5), and one Mn(7) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(5), one Mn(11), and one Mn(7) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(6), one Mn(10), and one Mn(6) atom. In the seventeenth O site, O(17) is bonded to one Ca(1), one Ca(6), one Mn(10), and one Mn(8) atom to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one O(1)Ca2Mn2 tetrahedra, a cornercorner with one O(3)Ca2Mn2 trigonal pyramid, corners with two equivalent O(22)CaMn3 trigonal pyramids, and corners with three equivalent O(23)CaMn3 trigonal pyramids. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Mn(5), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Mn(10), one Mn(6), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(5), one Mn(11), and one Mn(5) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Mn(10), one Mn(12), one Mn(3), and one Mn(8) atom. In the twenty-second O site, O(22) is bonded to one Ca(6), one Mn(10), one Mn(12), and one Mn(3) atom to form distorted OCaMn3 trigonal pyramids that share a cornercorner with one O(1)Ca2Mn2 tetrahedra, corners with two equivalent O(17)Ca2Mn2 tetrahedra, a cornercorner with one O(3)Ca2Mn2 trigonal pyramid, a cornercorner with one O(10)CaMn3 trigonal pyramid, and an edgeedge with one O(23)CaMn3 trigonal pyramid. In the twenty-third O site, O(23) is bonded to one Ca(6), one Mn(10), one Mn(11), and one Mn(8) atom to form distorted OCaMn3 trigonal pyramids that share corners with three equivalent O(17)Ca2Mn2 tetrahedra and an edgeedge with one O(22)CaMn3 trigonal pyramid. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Ca(6), one Mn(12), one Mn(3), and one Mn(8) atom.

[CIF] data_CaMn2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.273 _cell_length_b 6.329 _cell_length_c 15.342 _cell_angle_alpha 90.248 _cell_angle_beta 90.997 _cell_angle_gamma 118.862 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn2O4 _chemical_formula_sum 'Ca6 Mn12 O24' _cell_volume 533.319 _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 Ca Ca0 1 0.851 0.183 0.043 1.0 Ca Ca1 1 0.155 0.821 0.330 1.0 Ca Ca2 1 0.329 0.162 0.165 1.0 Ca Ca3 1 0.844 0.177 0.670 1.0 Ca Ca4 1 0.001 0.501 0.500 1.0 Ca Ca5 1 0.669 0.837 0.836 1.0 Mn Mn6 1 0.823 0.656 0.163 1.0 Mn Mn7 1 0.511 0.520 0.380 1.0 Mn Mn8 1 0.499 0.499 0.001 1.0 Mn Mn9 1 0.337 0.665 0.164 1.0 Mn Mn10 1 0.500 0.001 0.499 1.0 Mn Mn11 1 0.190 0.864 0.711 1.0 Mn Mn12 1 0.000 1.000 0.500 1.0 Mn Mn13 1 0.174 0.343 0.837 1.0 Mn Mn14 1 0.811 0.137 0.289 1.0 Mn Mn15 1 0.667 0.338 0.835 1.0 Mn Mn16 1 0.489 0.480 0.620 1.0 Mn Mn17 1 0.146 0.809 0.959 1.0 O O18 1 0.656 0.379 0.081 1.0 O O19 1 0.521 0.532 0.237 1.0 O O20 1 0.235 0.400 0.081 1.0 O O21 1 0.665 0.783 0.077 1.0 O O22 1 0.353 0.709 0.427 1.0 O O23 1 0.963 0.488 0.233 1.0 O O24 1 0.189 0.870 0.573 1.0 O O25 1 0.474 0.949 0.236 1.0 O O26 1 0.857 0.714 0.426 1.0 O O27 1 0.134 0.786 0.095 1.0 O O28 1 0.319 0.146 0.429 1.0 O O29 1 0.966 0.954 0.230 1.0 O O30 1 0.033 0.046 0.769 1.0 O O31 1 0.681 0.854 0.571 1.0 O O32 1 0.144 0.286 0.573 1.0 O O33 1 0.527 0.053 0.763 1.0 O O34 1 0.866 0.217 0.898 1.0 O O35 1 0.812 0.132 0.427 1.0 O O36 1 0.043 0.514 0.763 1.0 O O37 1 0.647 0.292 0.572 1.0 O O38 1 0.324 0.202 0.927 1.0 O O39 1 0.778 0.608 0.922 1.0 O O40 1 0.481 0.468 0.766 1.0 O O41 1 0.336 0.626 0.922 1.0 [/CIF]

Li4Ti2V3Fe3O16

P1

triclinic

Li4Ti2V3Fe3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Ti site, Ti(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-52°. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Fe site, Fe(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(3), one V(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(3), and one Fe(3) atom to form distorted OLiV2Fe tetrahedra that share corners with two equivalent O(15)LiTiV2 tetrahedra, corners with two equivalent O(11)LiTiVFe tetrahedra, and corners with two equivalent O(12)LiTiVFe tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Fe(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one V(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one V(1), and one Fe(3) atom to form distorted OLiTiVFe tetrahedra that share a cornercorner with one O(15)LiTiV2 tetrahedra, a cornercorner with one O(12)LiTiVFe tetrahedra, corners with two equivalent O(5)LiV2Fe tetrahedra, an edgeedge with one O(15)LiTiV2 tetrahedra, and an edgeedge with one O(12)LiTiVFe tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one V(3), and one Fe(3) atom to form distorted OLiTiVFe tetrahedra that share a cornercorner with one O(15)LiTiV2 tetrahedra, a cornercorner with one O(11)LiTiVFe tetrahedra, corners with two equivalent O(5)LiV2Fe tetrahedra, an edgeedge with one O(15)LiTiV2 tetrahedra, and an edgeedge with one O(11)LiTiVFe tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(3), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(2), and one Fe(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Ti(2), one V(1), and one V(3) atom to form distorted OLiTiV2 tetrahedra that share a cornercorner with one O(11)LiTiVFe tetrahedra, a cornercorner with one O(12)LiTiVFe tetrahedra, corners with two equivalent O(5)LiV2Fe tetrahedra, an edgeedge with one O(11)LiTiVFe tetrahedra, and an edgeedge with one O(12)LiTiVFe tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(2), and one Fe(2) atom.

Li4Ti2V3Fe3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. The Li(1)-O(11) bond length is 2.02 Å. The Li(1)-O(12) bond length is 2.02 Å. The Li(1)-O(15) bond length is 2.01 Å. The Li(1)-O(3) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Li(2)-O(14) bond length is 1.97 Å. The Li(2)-O(16) bond length is 1.98 Å. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(9) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one V(2)O6 octahedra, a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Li(3)-O(1) bond length is 2.00 Å. The Li(3)-O(10) bond length is 1.98 Å. The Li(3)-O(4) bond length is 1.80 Å. The Li(3)-O(6) bond length is 1.99 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(3)O6 octahedra, a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. The Li(4)-O(13) bond length is 1.97 Å. The Li(4)-O(2) bond length is 1.96 Å. The Li(4)-O(7) bond length is 1.98 Å. The Li(4)-O(8) bond length is 1.98 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids, an edgeedge with one V(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, and an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Ti(1)-O(1) bond length is 2.05 Å. The Ti(1)-O(10) bond length is 2.12 Å. The Ti(1)-O(2) bond length is 1.95 Å. The Ti(1)-O(6) bond length is 2.04 Å. The Ti(1)-O(7) bond length is 1.98 Å. The Ti(1)-O(8) bond length is 1.98 Å. In the second Ti site, Ti(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, an edgeedge with one V(3)O6 octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. The Ti(2)-O(11) bond length is 2.24 Å. The Ti(2)-O(12) bond length is 2.20 Å. The Ti(2)-O(14) bond length is 1.88 Å. The Ti(2)-O(15) bond length is 2.11 Å. The Ti(2)-O(16) bond length is 1.88 Å. The Ti(2)-O(9) bond length is 1.92 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-52°. The V(1)-O(1) bond length is 2.01 Å. The V(1)-O(10) bond length is 2.03 Å. The V(1)-O(11) bond length is 1.85 Å. The V(1)-O(13) bond length is 1.98 Å. The V(1)-O(15) bond length is 2.03 Å. The V(1)-O(5) bond length is 1.97 Å. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. The V(2)-O(14) bond length is 2.13 Å. The V(2)-O(16) bond length is 2.13 Å. The V(2)-O(3) bond length is 1.97 Å. The V(2)-O(4) bond length is 1.95 Å. The V(2)-O(7) bond length is 2.03 Å. The V(2)-O(8) bond length is 2.03 Å. In the third V site, V(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 50-51°. The V(3)-O(10) bond length is 2.04 Å. The V(3)-O(12) bond length is 1.87 Å. The V(3)-O(13) bond length is 1.98 Å. The V(3)-O(15) bond length is 2.00 Å. The V(3)-O(5) bond length is 1.97 Å. The V(3)-O(6) bond length is 2.02 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Fe(1)-O(14) bond length is 2.13 Å. The Fe(1)-O(2) bond length is 2.06 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 1.96 Å. The Fe(1)-O(7) bond length is 2.07 Å. The Fe(1)-O(9) bond length is 2.11 Å. In the second Fe site, Fe(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Fe(2)-O(16) bond length is 2.12 Å. The Fe(2)-O(2) bond length is 2.06 Å. The Fe(2)-O(3) bond length is 1.98 Å. The Fe(2)-O(4) bond length is 1.96 Å. The Fe(2)-O(8) bond length is 2.07 Å. The Fe(2)-O(9) bond length is 2.10 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The Fe(3)-O(1) bond length is 2.06 Å. The Fe(3)-O(11) bond length is 2.09 Å. The Fe(3)-O(12) bond length is 2.07 Å. The Fe(3)-O(13) bond length is 2.01 Å. The Fe(3)-O(5) bond length is 1.98 Å. The Fe(3)-O(6) bond length is 2.07 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(3), one V(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one V(1), one V(3), and one Fe(3) atom to form distorted OLiV2Fe tetrahedra that share corners with two equivalent O(15)LiTiV2 tetrahedra, corners with two equivalent O(11)LiTiVFe tetrahedra, and corners with two equivalent O(12)LiTiVFe tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Fe(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(2), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(1), and one V(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Ti(2), one V(1), and one Fe(3) atom to form distorted OLiTiVFe tetrahedra that share a cornercorner with one O(15)LiTiV2 tetrahedra, a cornercorner with one O(12)LiTiVFe tetrahedra, corners with two equivalent O(5)LiV2Fe tetrahedra, an edgeedge with one O(15)LiTiV2 tetrahedra, and an edgeedge with one O(12)LiTiVFe tetrahedra. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), one V(3), and one Fe(3) atom to form distorted OLiTiVFe tetrahedra that share a cornercorner with one O(15)LiTiV2 tetrahedra, a cornercorner with one O(11)LiTiVFe tetrahedra, corners with two equivalent O(5)LiV2Fe tetrahedra, an edgeedge with one O(15)LiTiV2 tetrahedra, and an edgeedge with one O(11)LiTiVFe tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(1), one V(3), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(2), and one Fe(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Ti(2), one V(1), and one V(3) atom to form distorted OLiTiV2 tetrahedra that share a cornercorner with one O(11)LiTiVFe tetrahedra, a cornercorner with one O(12)LiTiVFe tetrahedra, corners with two equivalent O(5)LiV2Fe tetrahedra, an edgeedge with one O(11)LiTiVFe tetrahedra, and an edgeedge with one O(12)LiTiVFe tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(2), and one Fe(2) atom.

[CIF] data_Li4Ti2V3Fe3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.931 _cell_length_b 5.951 _cell_length_c 9.602 _cell_angle_alpha 90.056 _cell_angle_beta 89.244 _cell_angle_gamma 120.090 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ti2V3Fe3O16 _chemical_formula_sum 'Li4 Ti2 V3 Fe3 O16' _cell_volume 293.216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.333 0.668 0.898 1.0 Li Li1 1 0.996 0.998 0.996 1.0 Li Li2 1 0.997 0.998 0.491 1.0 Li Li3 1 0.669 0.334 0.397 1.0 Ti Ti4 1 0.323 0.661 0.482 1.0 Ti Ti5 1 0.680 0.339 0.001 1.0 V V6 1 0.820 0.657 0.716 1.0 V V7 1 0.657 0.828 0.219 1.0 V V8 1 0.823 0.167 0.717 1.0 Fe Fe9 1 0.176 0.833 0.214 1.0 Fe Fe10 1 0.176 0.342 0.214 1.0 Fe Fe11 1 0.335 0.165 0.709 1.0 O O12 1 0.150 0.822 0.600 1.0 O O13 1 0.041 0.521 0.348 1.0 O O14 1 0.341 0.670 0.105 1.0 O O15 1 0.001 0.000 0.304 1.0 O O16 1 0.995 0.998 0.808 1.0 O O17 1 0.153 0.328 0.599 1.0 O O18 1 0.480 0.960 0.351 1.0 O O19 1 0.481 0.521 0.351 1.0 O O20 1 0.341 0.171 0.089 1.0 O O21 1 0.668 0.835 0.602 1.0 O O22 1 0.533 0.493 0.834 1.0 O O23 1 0.532 0.043 0.836 1.0 O O24 1 0.676 0.337 0.603 1.0 O O25 1 0.831 0.659 0.093 1.0 O O26 1 0.961 0.480 0.838 1.0 O O27 1 0.831 0.172 0.094 1.0 [/CIF]

PbBiOPO4

P-1

triclinic

PbBiOPO4 crystallizes in the triclinic P-1 space group. Pb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms. Bi(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form BiO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra and an edgeedge with one Bi(1)O5 square pyramid. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O5 square pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pb(1) and two equivalent Bi(1) atoms to form edge-sharing OBi2Pb2 tetrahedra. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Pb(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom.

PbBiOPO4 crystallizes in the triclinic P-1 space group. Pb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms. The Pb(1)-O(2) bond length is 2.63 Å. The Pb(1)-O(3) bond length is 2.74 Å. There is one shorter (2.48 Å) and one longer (2.64 Å) Pb(1)-O(1) bond length. There is one shorter (2.66 Å) and one longer (2.71 Å) Pb(1)-O(5) bond length. Bi(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form BiO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra and an edgeedge with one Bi(1)O5 square pyramid. The Bi(1)-O(2) bond length is 2.37 Å. The Bi(1)-O(3) bond length is 2.32 Å. The Bi(1)-O(4) bond length is 2.39 Å. There is one shorter (2.15 Å) and one longer (2.32 Å) Bi(1)-O(1) bond length. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O5 square pyramids. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pb(1) and two equivalent Bi(1) atoms to form edge-sharing OBi2Pb2 tetrahedra. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(1), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Pb(1), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom.

[CIF] data_BiPPbO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.914 _cell_length_b 7.101 _cell_length_c 7.106 _cell_angle_alpha 107.152 _cell_angle_beta 109.093 _cell_angle_gamma 101.516 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPPbO5 _chemical_formula_sum 'Bi2 P2 Pb2 O10' _cell_volume 254.579 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.617 0.269 0.558 1.0 Bi Bi1 1 0.383 0.731 0.442 1.0 P P2 1 0.179 0.656 0.858 1.0 P P3 1 0.821 0.344 0.142 1.0 Pb Pb4 1 0.167 0.109 0.822 1.0 Pb Pb5 1 0.833 0.891 0.178 1.0 O O6 1 0.258 0.998 0.473 1.0 O O7 1 0.935 0.583 0.285 1.0 O O8 1 0.658 0.311 0.905 1.0 O O9 1 0.365 0.769 0.782 1.0 O O10 1 0.342 0.689 0.095 1.0 O O11 1 0.742 0.002 0.527 1.0 O O12 1 0.962 0.751 0.843 1.0 O O13 1 0.065 0.417 0.715 1.0 O O14 1 0.038 0.249 0.157 1.0 O O15 1 0.635 0.231 0.218 1.0 [/CIF]

Au10Si3

I-43m

cubic

Au10Si3 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two Au10Si3 clusters. There are three inequivalent Au sites. In the first Au site, Au(2) is bonded in a trigonal non-coplanar geometry to three equivalent Si(1) atoms. In the second Au site, Au(1) is bonded in a distorted single-bond geometry to one Si(1) atom. In the third Au site, Au(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si(1) atoms. Si(1) is bonded in a 6-coordinate geometry to two equivalent Au(1), two equivalent Au(2), and two equivalent Au(3) atoms.

Au10Si3 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two Au10Si3 clusters. There are three inequivalent Au sites. In the first Au site, Au(2) is bonded in a trigonal non-coplanar geometry to three equivalent Si(1) atoms. All Au(2)-Si(1) bond lengths are 2.58 Å. In the second Au site, Au(1) is bonded in a distorted single-bond geometry to one Si(1) atom. The Au(1)-Si(1) bond length is 2.54 Å. In the third Au site, Au(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si(1) atoms. All Au(3)-Si(1) bond lengths are 2.62 Å. Si(1) is bonded in a 6-coordinate geometry to two equivalent Au(1), two equivalent Au(2), and two equivalent Au(3) atoms.

[CIF] data_Si3Au10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.466 _cell_length_b 8.466 _cell_length_c 8.466 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si3Au10 _chemical_formula_sum 'Si6 Au20' _cell_volume 467.186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.697 0.697 0.000 1.0 Si Si1 1 0.000 0.697 0.697 1.0 Si Si2 1 0.697 0.000 0.697 1.0 Si Si3 1 0.303 0.303 0.000 1.0 Si Si4 1 0.000 0.303 0.303 1.0 Si Si5 1 0.303 0.000 0.303 1.0 Au Au6 1 0.605 0.293 0.605 1.0 Au Au7 1 0.605 0.605 0.293 1.0 Au Au8 1 0.293 0.605 0.605 1.0 Au Au9 1 0.312 0.707 0.312 1.0 Au Au10 1 0.688 0.395 0.000 1.0 Au Au11 1 0.000 0.395 0.688 1.0 Au Au12 1 0.395 0.000 0.688 1.0 Au Au13 1 0.395 0.688 0.000 1.0 Au Au14 1 0.707 0.312 0.312 1.0 Au Au15 1 0.688 0.000 0.395 1.0 Au Au16 1 0.312 0.312 0.707 1.0 Au Au17 1 0.000 0.688 0.395 1.0 Au Au18 1 0.693 0.693 0.693 1.0 Au Au19 1 0.000 0.307 0.000 1.0 Au Au20 1 0.307 0.000 0.000 1.0 Au Au21 1 0.000 0.000 0.307 1.0 Au Au22 1 0.322 0.322 0.322 1.0 Au Au23 1 0.000 0.678 0.000 1.0 Au Au24 1 0.678 0.000 0.000 1.0 Au Au25 1 0.000 0.000 0.678 1.0 [/CIF]

CaAuGe

Pnma

orthorhombic

CaAuGe crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1), three equivalent Au(3), three equivalent Ge(1), and three equivalent Ge(3) atoms. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one Au(3), two equivalent Au(1), three equivalent Au(2), one Ge(3), two equivalent Ge(1), and three equivalent Ge(2) atoms. In the third Ca site, Ca(3) is bonded in a 12-coordinate geometry to one Au(1), two equivalent Au(3), three equivalent Au(2), one Ge(1), two equivalent Ge(3), and three equivalent Ge(2) atoms. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Ge(1), and three equivalent Ge(3) atoms. In the second Au site, Au(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), one Au(3), and three equivalent Ge(2) atoms. In the third Au site, Au(3) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Au(2), one Ge(3), and two equivalent Ge(1) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Au(1), two equivalent Au(3), and one Ge(2) atom. In the second Ge site, Ge(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), three equivalent Au(2), and one Ge(1) atom. In the third Ge site, Ge(3) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Au(3), and three equivalent Au(1) atoms.

CaAuGe crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1), three equivalent Au(3), three equivalent Ge(1), and three equivalent Ge(3) atoms. There are two shorter (3.10 Å) and one longer (3.21 Å) Ca(1)-Au(1) bond length. There is one shorter (3.08 Å) and two longer (3.23 Å) Ca(1)-Au(3) bond lengths. There is one shorter (3.26 Å) and two longer (3.33 Å) Ca(1)-Ge(1) bond lengths. There are two shorter (3.10 Å) and one longer (3.26 Å) Ca(1)-Ge(3) bond length. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one Au(3), two equivalent Au(1), three equivalent Au(2), one Ge(3), two equivalent Ge(1), and three equivalent Ge(2) atoms. The Ca(2)-Au(3) bond length is 3.30 Å. Both Ca(2)-Au(1) bond lengths are 3.25 Å. There are two shorter (3.20 Å) and one longer (3.33 Å) Ca(2)-Au(2) bond length. The Ca(2)-Ge(3) bond length is 3.14 Å. Both Ca(2)-Ge(1) bond lengths are 3.07 Å. There are two shorter (3.09 Å) and one longer (3.21 Å) Ca(2)-Ge(2) bond length. In the third Ca site, Ca(3) is bonded in a 12-coordinate geometry to one Au(1), two equivalent Au(3), three equivalent Au(2), one Ge(1), two equivalent Ge(3), and three equivalent Ge(2) atoms. The Ca(3)-Au(1) bond length is 3.12 Å. Both Ca(3)-Au(3) bond lengths are 3.20 Å. There is one shorter (3.07 Å) and two longer (3.16 Å) Ca(3)-Au(2) bond lengths. The Ca(3)-Ge(1) bond length is 3.24 Å. Both Ca(3)-Ge(3) bond lengths are 3.23 Å. There is one shorter (3.20 Å) and two longer (3.34 Å) Ca(3)-Ge(2) bond lengths. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Ge(1), and three equivalent Ge(3) atoms. The Au(1)-Ge(1) bond length is 2.68 Å. There are two shorter (2.63 Å) and one longer (2.96 Å) Au(1)-Ge(3) bond length. In the second Au site, Au(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), one Au(3), and three equivalent Ge(2) atoms. The Au(2)-Au(3) bond length is 3.12 Å. There are two shorter (2.62 Å) and one longer (2.66 Å) Au(2)-Ge(2) bond length. In the third Au site, Au(3) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Au(2), one Ge(3), and two equivalent Ge(1) atoms. The Au(3)-Ge(3) bond length is 2.59 Å. Both Au(3)-Ge(1) bond lengths are 2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 10-coordinate geometry to one Ca(3), two equivalent Ca(2), three equivalent Ca(1), one Au(1), two equivalent Au(3), and one Ge(2) atom. The Ge(1)-Ge(2) bond length is 2.69 Å. In the second Ge site, Ge(2) is bonded in a 10-coordinate geometry to three equivalent Ca(2), three equivalent Ca(3), three equivalent Au(2), and one Ge(1) atom. In the third Ge site, Ge(3) is bonded in a 10-coordinate geometry to one Ca(2), two equivalent Ca(3), three equivalent Ca(1), one Au(3), and three equivalent Au(1) atoms.

[CIF] data_CaGeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.514 _cell_length_b 7.755 _cell_length_c 21.659 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGeAu _chemical_formula_sum 'Ca12 Ge12 Au12' _cell_volume 758.151 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.716 0.001 1.0 Ca Ca1 1 0.750 0.284 0.999 1.0 Ca Ca2 1 0.750 0.216 0.499 1.0 Ca Ca3 1 0.250 0.784 0.501 1.0 Ca Ca4 1 0.250 0.792 0.166 1.0 Ca Ca5 1 0.750 0.208 0.834 1.0 Ca Ca6 1 0.750 0.292 0.334 1.0 Ca Ca7 1 0.250 0.708 0.666 1.0 Ca Ca8 1 0.250 0.707 0.333 1.0 Ca Ca9 1 0.750 0.293 0.667 1.0 Ca Ca10 1 0.750 0.207 0.167 1.0 Ca Ca11 1 0.250 0.793 0.833 1.0 Ge Ge12 1 0.750 0.586 0.104 1.0 Ge Ge13 1 0.750 0.914 0.604 1.0 Ge Ge14 1 0.250 0.086 0.396 1.0 Ge Ge15 1 0.250 0.417 0.772 1.0 Ge Ge16 1 0.750 0.583 0.228 1.0 Ge Ge17 1 0.750 0.917 0.728 1.0 Ge Ge18 1 0.250 0.414 0.896 1.0 Ge Ge19 1 0.250 0.083 0.272 1.0 Ge Ge20 1 0.250 0.409 0.569 1.0 Ge Ge21 1 0.750 0.591 0.431 1.0 Ge Ge22 1 0.750 0.909 0.931 1.0 Ge Ge23 1 0.250 0.091 0.069 1.0 Au Au24 1 0.250 0.083 0.932 1.0 Au Au25 1 0.750 0.917 0.068 1.0 Au Au26 1 0.750 0.583 0.568 1.0 Au Au27 1 0.250 0.417 0.432 1.0 Au Au28 1 0.250 0.087 0.738 1.0 Au Au29 1 0.750 0.587 0.762 1.0 Au Au30 1 0.250 0.413 0.238 1.0 Au Au31 1 0.250 0.084 0.594 1.0 Au Au32 1 0.750 0.916 0.406 1.0 Au Au33 1 0.750 0.584 0.906 1.0 Au Au34 1 0.250 0.416 0.094 1.0 Au Au35 1 0.750 0.913 0.262 1.0 [/CIF]

Li3Mn4(BO3)4

P-1

triclinic

Li3Mn4(BO3)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), and two equivalent O(8) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(1)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(11), and two equivalent O(7) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(2), one O(4), and one O(5) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(3), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one B(3) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(8)Li2MnB trigonal pyramids and an edgeedge with one O(4)LiMn2B tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(4), and one B(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Mn(1), one Mn(3), and one B(3) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(8)Li2MnB trigonal pyramid and an edgeedge with one O(2)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Mn(2), and one B(1) atom. In the eighth O site, O(8) is bonded to two equivalent Li(1), one Mn(3), and one B(2) atom to form distorted OLi2MnB trigonal pyramids that share a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, corners with three equivalent O(2)LiMn2B tetrahedra, and an edgeedge with one O(8)Li2MnB trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one B(4) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(2), one Mn(4), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one B(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one B(3) atom.

Li3Mn4(BO3)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), and two equivalent O(8) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, an edgeedge with one Mn(3)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(2) bond length is 1.99 Å. There is one shorter (1.98 Å) and one longer (2.06 Å) Li(1)-O(8) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(2)O5 trigonal bipyramid, a cornercorner with one Mn(3)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(2)-O(1) bond length is 1.97 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.03 Å. The Li(2)-O(9) bond length is 1.93 Å. In the third Li site, Li(3) is bonded to one O(10), one O(11), and two equivalent O(7) atoms to form LiO4 trigonal pyramids that share a cornercorner with one Mn(1)O5 trigonal bipyramid, a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Li(3)-O(10) bond length is 2.00 Å. The Li(3)-O(11) bond length is 2.00 Å. There is one shorter (1.92 Å) and one longer (2.07 Å) Li(3)-O(7) bond length. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(2), one O(4), and one O(5) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 2.05 Å. The Mn(1)-O(11) bond length is 2.11 Å. The Mn(1)-O(2) bond length is 2.19 Å. The Mn(1)-O(4) bond length is 2.15 Å. The Mn(1)-O(5) bond length is 2.35 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(3), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(3)O4 trigonal pyramid. The Mn(2)-O(10) bond length is 2.24 Å. The Mn(2)-O(11) bond length is 2.26 Å. The Mn(2)-O(3) bond length is 2.14 Å. The Mn(2)-O(5) bond length is 2.13 Å. The Mn(2)-O(7) bond length is 2.11 Å. In the third Mn site, Mn(3) is bonded to one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, an edgeedge with one Mn(1)O5 trigonal bipyramid, an edgeedge with one Mn(4)O5 trigonal bipyramid, and an edgeedge with one Li(1)O4 trigonal pyramid. The Mn(3)-O(12) bond length is 2.31 Å. The Mn(3)-O(2) bond length is 2.19 Å. The Mn(3)-O(4) bond length is 2.12 Å. The Mn(3)-O(6) bond length is 2.11 Å. The Mn(3)-O(8) bond length is 2.13 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(3), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, a cornercorner with one Li(3)O4 trigonal pyramid, an edgeedge with one Mn(2)O5 trigonal bipyramid, and an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(4)-O(10) bond length is 2.06 Å. The Mn(4)-O(12) bond length is 2.06 Å. The Mn(4)-O(3) bond length is 1.98 Å. The Mn(4)-O(6) bond length is 1.99 Å. The Mn(4)-O(9) bond length is 2.00 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(6) bond length is 1.41 Å. The B(1)-O(7) bond length is 1.37 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(8) atom. The B(2)-O(10) bond length is 1.42 Å. The B(2)-O(5) bond length is 1.39 Å. The B(2)-O(8) bond length is 1.38 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(4) atom. The B(3)-O(1) bond length is 1.36 Å. The B(3)-O(12) bond length is 1.40 Å. The B(3)-O(4) bond length is 1.41 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(9) atom. The B(4)-O(11) bond length is 1.39 Å. The B(4)-O(3) bond length is 1.41 Å. The B(4)-O(9) bond length is 1.37 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one B(3) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(8)Li2MnB trigonal pyramids and an edgeedge with one O(4)LiMn2B tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(4), and one B(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Mn(1), one Mn(3), and one B(3) atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one O(8)Li2MnB trigonal pyramid and an edgeedge with one O(2)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Mn(2), and one B(1) atom. In the eighth O site, O(8) is bonded to two equivalent Li(1), one Mn(3), and one B(2) atom to form distorted OLi2MnB trigonal pyramids that share a cornercorner with one O(10)LiMn2B tetrahedra, a cornercorner with one O(4)LiMn2B tetrahedra, corners with three equivalent O(2)LiMn2B tetrahedra, and an edgeedge with one O(8)Li2MnB trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one B(4) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(2), one Mn(4), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one B(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one B(3) atom.

[CIF] data_Li3Mn4(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.193 _cell_length_b 9.077 _cell_length_c 9.672 _cell_angle_alpha 78.039 _cell_angle_beta 80.143 _cell_angle_gamma 72.819 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn4(BO3)4 _chemical_formula_sum 'Li6 Mn8 B8 O24' _cell_volume 504.631 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.319 0.619 0.999 1.0 Li Li1 1 0.414 0.893 0.243 1.0 Li Li2 1 0.186 0.382 0.500 1.0 Li Li3 1 0.814 0.618 0.500 1.0 Li Li4 1 0.586 0.107 0.757 1.0 Li Li5 1 0.681 0.381 0.001 1.0 Mn Mn6 1 0.012 0.812 0.223 1.0 Mn Mn7 1 0.218 0.707 0.533 1.0 Mn Mn8 1 0.735 0.709 0.021 1.0 Mn Mn9 1 0.535 0.796 0.716 1.0 Mn Mn10 1 0.465 0.204 0.284 1.0 Mn Mn11 1 0.265 0.291 0.979 1.0 Mn Mn12 1 0.782 0.293 0.467 1.0 Mn Mn13 1 0.988 0.188 0.777 1.0 B B14 1 0.047 0.470 0.232 1.0 B B15 1 0.466 0.541 0.269 1.0 B B16 1 0.287 0.961 0.970 1.0 B B17 1 0.758 0.967 0.477 1.0 B B18 1 0.242 0.033 0.523 1.0 B B19 1 0.713 0.039 0.030 1.0 B B20 1 0.534 0.459 0.731 1.0 B B21 1 0.953 0.530 0.768 1.0 O O22 1 0.187 0.966 0.107 1.0 O O23 1 0.039 0.606 0.132 1.0 O O24 1 0.255 0.894 0.622 1.0 O O25 1 0.703 0.900 0.124 1.0 O O26 1 0.355 0.680 0.320 1.0 O O27 1 0.186 0.328 0.193 1.0 O O28 1 0.067 0.526 0.633 1.0 O O29 1 0.571 0.536 0.132 1.0 O O30 1 0.653 0.977 0.613 1.0 O O31 1 0.461 0.399 0.363 1.0 O O32 1 0.114 0.176 0.561 1.0 O O33 1 0.396 0.818 0.923 1.0 O O34 1 0.604 0.182 0.077 1.0 O O35 1 0.886 0.824 0.439 1.0 O O36 1 0.539 0.601 0.637 1.0 O O37 1 0.347 0.023 0.387 1.0 O O38 1 0.429 0.464 0.868 1.0 O O39 1 0.933 0.474 0.367 1.0 O O40 1 0.814 0.672 0.807 1.0 O O41 1 0.645 0.320 0.680 1.0 O O42 1 0.297 0.100 0.876 1.0 O O43 1 0.745 0.106 0.378 1.0 O O44 1 0.961 0.394 0.868 1.0 O O45 1 0.813 0.034 0.893 1.0 [/CIF]

AcHg2Sn

Fm-3m

cubic

AcHg2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Ac(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hg(1) and six equivalent Sn(1) atoms. Hg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ac(1) and four equivalent Sn(1) atoms. Sn(1) is bonded in a 14-coordinate geometry to six equivalent Ac(1) and eight equivalent Hg(1) atoms.

AcHg2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. Ac(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Hg(1) and six equivalent Sn(1) atoms. All Ac(1)-Hg(1) bond lengths are 3.32 Å. All Ac(1)-Sn(1) bond lengths are 3.84 Å. Hg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ac(1) and four equivalent Sn(1) atoms. All Hg(1)-Sn(1) bond lengths are 3.32 Å. Sn(1) is bonded in a 14-coordinate geometry to six equivalent Ac(1) and eight equivalent Hg(1) atoms.

[CIF] data_AcSnHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.424 _cell_length_b 5.424 _cell_length_c 5.424 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcSnHg2 _chemical_formula_sum 'Ac1 Sn1 Hg2' _cell_volume 112.810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 0.500 0.500 0.500 1.0 Sn Sn1 1 0.000 0.000 0.000 1.0 Hg Hg2 1 0.250 0.250 0.250 1.0 Hg Hg3 1 0.750 0.750 0.750 1.0 [/CIF]

Ca4Mn3SbO12

P-1

triclinic

Ca4Mn3SbO12 is Orthorhombic Perovskite-derived 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 in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(2), and one Sb(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one Mn(3), and one Sb(1) atom to form distorted OCa2MnSb tetrahedra that share corners with two equivalent O(6)Ca2Mn2 tetrahedra, corners with two equivalent O(3)Ca2MnSb tetrahedra, corners with three equivalent O(4)Ca3Mn2 trigonal bipyramids, and an edgeedge with one O(4)Ca3Mn2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), one Mn(1), and one Mn(3) atom to form distorted OCa3Mn2 trigonal bipyramids that share a cornercorner with one O(6)Ca2Mn2 tetrahedra, corners with three equivalent O(3)Ca2MnSb tetrahedra, corners with two equivalent O(4)Ca3Mn2 trigonal bipyramids, an edgeedge with one O(3)Ca2MnSb tetrahedra, edges with two equivalent O(6)Ca2Mn2 tetrahedra, and an edgeedge with one O(4)Ca3Mn2 trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mn(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mn(1), and one Mn(2) atom to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(6)Ca2Mn2 tetrahedra, corners with two equivalent O(3)Ca2MnSb tetrahedra, a cornercorner with one O(4)Ca3Mn2 trigonal bipyramid, and edges with two equivalent O(4)Ca3Mn2 trigonal bipyramids.

Ca4Mn3SbO12 is Orthorhombic Perovskite-derived 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 in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. The Ca(1)-O(1) bond length is 2.54 Å. The Ca(1)-O(2) bond length is 2.72 Å. The Ca(1)-O(3) bond length is 2.45 Å. The Ca(1)-O(6) bond length is 2.34 Å. There is one shorter (2.33 Å) and one longer (2.57 Å) Ca(1)-O(4) bond length. There is one shorter (2.40 Å) and one longer (2.82 Å) Ca(1)-O(5) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. The Ca(2)-O(3) bond length is 2.35 Å. The Ca(2)-O(4) bond length is 2.50 Å. The Ca(2)-O(5) bond length is 2.67 Å. The Ca(2)-O(6) bond length is 2.40 Å. There is one shorter (2.35 Å) and one longer (2.58 Å) Ca(2)-O(1) bond length. There is one shorter (2.41 Å) and one longer (2.80 Å) Ca(2)-O(2) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. Both Mn(1)-O(1) bond lengths are 1.99 Å. Both Mn(1)-O(4) bond lengths are 1.98 Å. Both Mn(1)-O(6) bond lengths are 1.99 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. Both Mn(2)-O(2) bond lengths are 1.99 Å. Both Mn(2)-O(5) bond lengths are 1.99 Å. Both Mn(2)-O(6) bond lengths are 1.97 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. Both Mn(3)-O(1) bond lengths are 1.97 Å. Both Mn(3)-O(3) bond lengths are 1.98 Å. Both Mn(3)-O(4) bond lengths are 1.97 Å. Sb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. Both Sb(1)-O(2) bond lengths are 2.01 Å. Both Sb(1)-O(3) bond lengths are 2.00 Å. Both Sb(1)-O(5) bond lengths are 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(2), and one Sb(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one Mn(3), and one Sb(1) atom to form distorted OCa2MnSb tetrahedra that share corners with two equivalent O(6)Ca2Mn2 tetrahedra, corners with two equivalent O(3)Ca2MnSb tetrahedra, corners with three equivalent O(4)Ca3Mn2 trigonal bipyramids, and an edgeedge with one O(4)Ca3Mn2 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), one Mn(1), and one Mn(3) atom to form distorted OCa3Mn2 trigonal bipyramids that share a cornercorner with one O(6)Ca2Mn2 tetrahedra, corners with three equivalent O(3)Ca2MnSb tetrahedra, corners with two equivalent O(4)Ca3Mn2 trigonal bipyramids, an edgeedge with one O(3)Ca2MnSb tetrahedra, edges with two equivalent O(6)Ca2Mn2 tetrahedra, and an edgeedge with one O(4)Ca3Mn2 trigonal bipyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mn(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Mn(1), and one Mn(2) atom to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(6)Ca2Mn2 tetrahedra, corners with two equivalent O(3)Ca2MnSb tetrahedra, a cornercorner with one O(4)Ca3Mn2 trigonal bipyramid, and edges with two equivalent O(4)Ca3Mn2 trigonal bipyramids.

[CIF] data_Ca4Mn3SbO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.410 _cell_length_b 5.503 _cell_length_c 7.714 _cell_angle_alpha 90.134 _cell_angle_beta 89.938 _cell_angle_gamma 89.986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4Mn3SbO12 _chemical_formula_sum 'Ca4 Mn3 Sb1 O12' _cell_volume 229.674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.993 0.959 0.733 1.0 Ca Ca1 1 0.007 0.041 0.267 1.0 Ca Ca2 1 0.511 0.449 0.734 1.0 Ca Ca3 1 0.489 0.551 0.266 1.0 Mn Mn4 1 0.500 0.000 0.500 1.0 Mn Mn5 1 0.500 0.000 1.000 1.0 Mn Mn6 1 0.000 0.500 0.500 1.0 Sb Sb7 1 0.000 0.500 0.000 1.0 O O8 1 0.711 0.710 0.539 1.0 O O9 1 0.302 0.297 0.047 1.0 O O10 1 0.289 0.290 0.461 1.0 O O11 1 0.698 0.703 0.953 1.0 O O12 1 0.085 0.523 0.748 1.0 O O13 1 0.915 0.477 0.252 1.0 O O14 1 0.791 0.212 0.538 1.0 O O15 1 0.202 0.799 0.047 1.0 O O16 1 0.209 0.788 0.462 1.0 O O17 1 0.798 0.201 0.953 1.0 O O18 1 0.420 0.023 0.752 1.0 O O19 1 0.580 0.977 0.248 1.0 [/CIF]

Zr6CoSn2

P-62m

hexagonal

Zr6CoSn2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Co(1) and four equivalent Sn(1) atoms. Co(1) is bonded in a 6-coordinate geometry to three equivalent Zr(2) and six equivalent Zr(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Zr(2) atoms.

Zr6CoSn2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Sn(1) atoms. Both Zr(1)-Co(1) bond lengths are 2.59 Å. Both Zr(1)-Sn(1) bond lengths are 3.10 Å. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Co(1) and four equivalent Sn(1) atoms. The Zr(2)-Co(1) bond length is 3.17 Å. All Zr(2)-Sn(1) bond lengths are 3.01 Å. Co(1) is bonded in a 6-coordinate geometry to three equivalent Zr(2) and six equivalent Zr(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Zr(2) atoms.

[CIF] data_Zr6CoSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.980 _cell_length_b 7.980 _cell_length_c 3.496 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6CoSn2 _chemical_formula_sum 'Zr6 Co1 Sn2' _cell_volume 192.772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.240 0.000 0.500 1.0 Zr Zr1 1 0.000 0.240 0.500 1.0 Zr Zr2 1 0.760 0.760 0.500 1.0 Zr Zr3 1 0.603 0.000 0.000 1.0 Zr Zr4 1 0.000 0.603 0.000 1.0 Zr Zr5 1 0.397 0.397 0.000 1.0 Co Co6 1 0.000 0.000 0.000 1.0 Sn Sn7 1 0.333 0.667 0.500 1.0 Sn Sn8 1 0.667 0.333 0.500 1.0 [/CIF]

Cr3Zn(SO4)6

R3

trigonal

Cr3Zn(SO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CrO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. Zn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Cr(3)O6 octahedra, and a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the second S site, S(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Cr(3)O6 octahedra, and a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the second O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the third O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one S(2) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom.

Cr3Zn(SO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form CrO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. All Cr(1)-O(1) bond lengths are 2.01 Å. All Cr(1)-O(6) bond lengths are 2.01 Å. In the second Cr site, Cr(2) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CrO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. All Cr(2)-O(7) bond lengths are 2.00 Å. All Cr(2)-O(8) bond lengths are 1.97 Å. In the third Cr site, Cr(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. All Cr(3)-O(3) bond lengths are 2.00 Å. All Cr(3)-O(5) bond lengths are 2.03 Å. Zn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. All Zn(1)-O(2) bond lengths are 2.08 Å. All Zn(1)-O(4) bond lengths are 2.09 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Cr(3)O6 octahedra, and a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.50 Å. The S(1)-O(6) bond length is 1.48 Å. The S(1)-O(8) bond length is 1.49 Å. In the second S site, S(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Cr(3)O6 octahedra, and a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. The S(2)-O(1) bond length is 1.48 Å. The S(2)-O(4) bond length is 1.47 Å. The S(2)-O(5) bond length is 1.49 Å. The S(2)-O(7) bond length is 1.49 Å. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. In the second O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the third O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one S(2) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the seventh O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom.

[CIF] data_ZnCr3(SO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.880 _cell_length_b 8.880 _cell_length_c 8.880 _cell_angle_alpha 55.850 _cell_angle_beta 55.850 _cell_angle_gamma 55.850 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCr3(SO4)6 _chemical_formula_sum 'Zn1 Cr3 S6 O24' _cell_volume 447.520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.851 0.851 0.851 1.0 Cr Cr1 1 0.645 0.645 0.645 1.0 Cr Cr2 1 0.356 0.356 0.356 1.0 Cr Cr3 1 0.151 0.151 0.151 1.0 S S4 1 0.254 0.534 0.961 1.0 S S5 1 0.043 0.746 0.461 1.0 S S6 1 0.461 0.043 0.746 1.0 S S7 1 0.534 0.961 0.254 1.0 S S8 1 0.961 0.254 0.534 1.0 S S9 1 0.746 0.461 0.043 1.0 O O10 1 0.484 0.892 0.702 1.0 O O11 1 0.702 0.484 0.892 1.0 O O12 1 0.051 0.667 0.992 1.0 O O13 1 0.286 0.342 0.976 1.0 O O14 1 0.032 0.712 0.649 1.0 O O15 1 0.325 0.018 0.951 1.0 O O16 1 0.892 0.702 0.484 1.0 O O17 1 0.386 0.617 0.764 1.0 O O18 1 0.018 0.951 0.325 1.0 O O19 1 0.370 0.240 0.617 1.0 O O20 1 0.240 0.617 0.370 1.0 O O21 1 0.649 0.032 0.712 1.0 O O22 1 0.342 0.976 0.286 1.0 O O23 1 0.764 0.386 0.617 1.0 O O24 1 0.617 0.764 0.386 1.0 O O25 1 0.992 0.051 0.667 1.0 O O26 1 0.617 0.370 0.240 1.0 O O27 1 0.107 0.310 0.505 1.0 O O28 1 0.667 0.992 0.051 1.0 O O29 1 0.976 0.286 0.342 1.0 O O30 1 0.712 0.649 0.032 1.0 O O31 1 0.951 0.325 0.018 1.0 O O32 1 0.310 0.505 0.107 1.0 O O33 1 0.505 0.107 0.310 1.0 [/CIF]

Sc4N2S3

Pnnm

orthorhombic

Sc4N2S3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent N(1), one S(1), and three equivalent S(2) atoms. N(1) is bonded to two equivalent Sc(1) and two equivalent Sc(2) atoms to form NSc4 tetrahedra that share corners with two equivalent S(1)Sc6 octahedra, corners with two equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra, an edgeedge with one N(1)Sc4 tetrahedra, and edges with three equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form distorted SSc6 octahedra that share corners with four equivalent N(1)Sc4 tetrahedra, corners with ten equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra, edges with four equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Sc(1) and three equivalent Sc(2) atoms to form distorted SSc5 trigonal bipyramids that share corners with five equivalent S(1)Sc6 octahedra, corners with four equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids, an edgeedge with one S(1)Sc6 octahedra, edges with three equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-69°.

Sc4N2S3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent S(1), and two equivalent S(2) atoms. There is one shorter (2.07 Å) and one longer (2.09 Å) Sc(1)-N(1) bond length. Both Sc(1)-S(1) bond lengths are 2.74 Å. Both Sc(1)-S(2) bond lengths are 2.64 Å. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent N(1), one S(1), and three equivalent S(2) atoms. Both Sc(2)-N(1) bond lengths are 2.10 Å. The Sc(2)-S(1) bond length is 2.81 Å. There is one shorter (2.62 Å) and two longer (2.70 Å) Sc(2)-S(2) bond lengths. N(1) is bonded to two equivalent Sc(1) and two equivalent Sc(2) atoms to form NSc4 tetrahedra that share corners with two equivalent S(1)Sc6 octahedra, corners with two equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra, an edgeedge with one N(1)Sc4 tetrahedra, and edges with three equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form distorted SSc6 octahedra that share corners with four equivalent N(1)Sc4 tetrahedra, corners with ten equivalent S(2)Sc5 trigonal bipyramids, edges with two equivalent S(1)Sc6 octahedra, edges with four equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Sc(1) and three equivalent Sc(2) atoms to form distorted SSc5 trigonal bipyramids that share corners with five equivalent S(1)Sc6 octahedra, corners with four equivalent N(1)Sc4 tetrahedra, corners with four equivalent S(2)Sc5 trigonal bipyramids, an edgeedge with one S(1)Sc6 octahedra, edges with three equivalent N(1)Sc4 tetrahedra, and edges with two equivalent S(2)Sc5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-69°.

[CIF] data_Sc4S3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.400 _cell_length_b 13.632 _cell_length_c 3.559 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4S3N2 _chemical_formula_sum 'Sc8 S6 N4' _cell_volume 310.538 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.705 0.936 0.500 1.0 Sc Sc1 1 0.295 0.064 0.500 1.0 Sc Sc2 1 0.205 0.564 0.000 1.0 Sc Sc3 1 0.795 0.436 0.000 1.0 Sc Sc4 1 0.793 0.653 0.500 1.0 Sc Sc5 1 0.207 0.347 0.500 1.0 Sc Sc6 1 0.293 0.847 0.000 1.0 Sc Sc7 1 0.707 0.153 0.000 1.0 S S8 1 0.500 0.500 0.500 1.0 S S9 1 0.000 0.000 0.000 1.0 S S10 1 0.813 0.294 0.500 1.0 S S11 1 0.187 0.706 0.500 1.0 S S12 1 0.313 0.206 0.000 1.0 S S13 1 0.687 0.794 0.000 1.0 N N14 1 0.620 0.083 0.500 1.0 N N15 1 0.380 0.917 0.500 1.0 N N16 1 0.120 0.417 0.000 1.0 N N17 1 0.880 0.583 0.000 1.0 [/CIF]

DyNi2Ga3

P6/mmm

hexagonal

DyNi2Ga3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ga(1), and six equivalent Ga(2) atoms. In the second Dy site, Dy(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) and twelve equivalent Ga(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to one Dy(2), two equivalent Dy(1), two equivalent Ga(2), and four equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 12-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), four equivalent Ni(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Dy(1), four equivalent Ni(1), and four equivalent Ga(1) atoms to form a mixture of distorted corner and face-sharing GaDy4Ga4Ni4 cuboctahedra.

DyNi2Ga3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ga(1), and six equivalent Ga(2) atoms. All Dy(1)-Ni(1) bond lengths are 3.07 Å. All Dy(1)-Ga(1) bond lengths are 3.16 Å. All Dy(1)-Ga(2) bond lengths are 3.27 Å. In the second Dy site, Dy(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) and twelve equivalent Ga(1) atoms. All Dy(2)-Ni(1) bond lengths are 2.82 Å. All Dy(2)-Ga(1) bond lengths are 3.30 Å. Ni(1) is bonded in a 9-coordinate geometry to one Dy(2), two equivalent Dy(1), two equivalent Ga(2), and four equivalent Ga(1) atoms. Both Ni(1)-Ga(2) bond lengths are 2.46 Å. All Ni(1)-Ga(1) bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 12-coordinate geometry to two equivalent Dy(1), two equivalent Dy(2), four equivalent Ni(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. Both Ga(1)-Ga(1) bond lengths are 2.61 Å. Both Ga(1)-Ga(2) bond lengths are 2.73 Å. In the second Ga site, Ga(2) is bonded to four equivalent Dy(1), four equivalent Ni(1), and four equivalent Ga(1) atoms to form a mixture of distorted corner and face-sharing GaDy4Ga4Ni4 cuboctahedra.

[CIF] data_DyGa3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.907 _cell_length_b 8.907 _cell_length_c 4.024 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyGa3Ni2 _chemical_formula_sum 'Dy3 Ga9 Ni6' _cell_volume 276.512 _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 Dy Dy0 1 0.333 0.667 0.000 1.0 Dy Dy1 1 0.667 0.333 0.000 1.0 Dy Dy2 1 0.000 0.000 0.500 1.0 Ga Ga3 1 0.293 0.000 0.000 1.0 Ga Ga4 1 0.293 0.293 0.000 1.0 Ga Ga5 1 0.000 0.707 0.000 1.0 Ga Ga6 1 0.000 0.293 0.000 1.0 Ga Ga7 1 0.707 0.707 0.000 1.0 Ga Ga8 1 0.707 0.000 0.000 1.0 Ga Ga9 1 0.500 0.000 0.500 1.0 Ga Ga10 1 0.500 0.500 0.500 1.0 Ga Ga11 1 0.000 0.500 0.500 1.0 Ni Ni12 1 0.183 0.365 0.500 1.0 Ni Ni13 1 0.817 0.183 0.500 1.0 Ni Ni14 1 0.365 0.183 0.500 1.0 Ni Ni15 1 0.635 0.817 0.500 1.0 Ni Ni16 1 0.183 0.817 0.500 1.0 Ni Ni17 1 0.817 0.635 0.500 1.0 [/CIF]

Pr2Y

R-3m

trigonal

Pr2Y is beta-derived structured and crystallizes in the trigonal R-3m space group. Pr(1) is bonded to nine equivalent Pr(1) and three equivalent Y(1) atoms to form PrPr9Y3 cuboctahedra that share corners with six equivalent Y(1)Pr6Y6 cuboctahedra, corners with nine equivalent Pr(1)Pr9Y3 cuboctahedra, edges with six equivalent Y(1)Pr6Y6 cuboctahedra, edges with fifteen equivalent Pr(1)Pr9Y3 cuboctahedra, faces with seven equivalent Y(1)Pr6Y6 cuboctahedra, and faces with twelve equivalent Pr(1)Pr9Y3 cuboctahedra. Y(1) is bonded to six equivalent Pr(1) and six equivalent Y(1) atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent Y(1)Pr6Y6 cuboctahedra, corners with twelve equivalent Pr(1)Pr9Y3 cuboctahedra, edges with six equivalent Y(1)Pr6Y6 cuboctahedra, edges with twelve equivalent Pr(1)Pr9Y3 cuboctahedra, faces with six equivalent Y(1)Pr6Y6 cuboctahedra, and faces with fourteen equivalent Pr(1)Pr9Y3 cuboctahedra.

Pr2Y is beta-derived structured and crystallizes in the trigonal R-3m space group. Pr(1) is bonded to nine equivalent Pr(1) and three equivalent Y(1) atoms to form PrPr9Y3 cuboctahedra that share corners with six equivalent Y(1)Pr6Y6 cuboctahedra, corners with nine equivalent Pr(1)Pr9Y3 cuboctahedra, edges with six equivalent Y(1)Pr6Y6 cuboctahedra, edges with fifteen equivalent Pr(1)Pr9Y3 cuboctahedra, faces with seven equivalent Y(1)Pr6Y6 cuboctahedra, and faces with twelve equivalent Pr(1)Pr9Y3 cuboctahedra. There are six shorter (3.71 Å) and three longer (3.73 Å) Pr(1)-Pr(1) bond lengths. All Pr(1)-Y(1) bond lengths are 3.64 Å. Y(1) is bonded to six equivalent Pr(1) and six equivalent Y(1) atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent Y(1)Pr6Y6 cuboctahedra, corners with twelve equivalent Pr(1)Pr9Y3 cuboctahedra, edges with six equivalent Y(1)Pr6Y6 cuboctahedra, edges with twelve equivalent Pr(1)Pr9Y3 cuboctahedra, faces with six equivalent Y(1)Pr6Y6 cuboctahedra, and faces with fourteen equivalent Pr(1)Pr9Y3 cuboctahedra. All Y(1)-Y(1) bond lengths are 3.71 Å.

[CIF] data_Pr2Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.185 _cell_length_b 9.185 _cell_length_c 9.185 _cell_angle_alpha 23.300 _cell_angle_beta 23.300 _cell_angle_gamma 23.300 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Y _chemical_formula_sum 'Pr2 Y1' _cell_volume 106.442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.776 0.776 0.776 1.0 Pr Pr1 1 0.224 0.224 0.224 1.0 Y Y2 1 0.000 0.000 0.000 1.0 [/CIF]

CaV4(CoO4)3

P-1

triclinic

CaV4(CoO4)3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-38°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(4), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one Co(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(4), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(3), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(4), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(3), and one Co(1) atom.

CaV4(CoO4)3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. Both Ca(1)-O(1) bond lengths are 2.63 Å. Both Ca(1)-O(2) bond lengths are 2.62 Å. Both Ca(1)-O(3) bond lengths are 2.62 Å. Both Ca(1)-O(4) bond lengths are 2.63 Å. Both Ca(1)-O(5) bond lengths are 2.61 Å. Both Ca(1)-O(6) bond lengths are 2.62 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-38°. Both V(1)-O(2) bond lengths are 1.93 Å. Both V(1)-O(4) bond lengths are 1.98 Å. Both V(1)-O(5) bond lengths are 1.97 Å. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. Both V(2)-O(2) bond lengths are 1.99 Å. Both V(2)-O(3) bond lengths are 1.98 Å. Both V(2)-O(6) bond lengths are 1.92 Å. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-38°. Both V(3)-O(1) bond lengths are 1.91 Å. Both V(3)-O(4) bond lengths are 1.97 Å. Both V(3)-O(6) bond lengths are 2.00 Å. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. Both V(4)-O(1) bond lengths are 2.00 Å. Both V(4)-O(3) bond lengths are 1.94 Å. Both V(4)-O(5) bond lengths are 1.95 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Co(1)-O(5) bond lengths are 2.03 Å. Both Co(1)-O(6) bond lengths are 2.04 Å. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Co(2)-O(1) bond lengths are 2.04 Å. Both Co(2)-O(2) bond lengths are 2.04 Å. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Co(3)-O(3) bond lengths are 2.05 Å. Both Co(3)-O(4) bond lengths are 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(4), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one Co(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(4), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(3), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(4), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(3), and one Co(1) atom.

[CIF] data_CaV4(CoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.457 _cell_length_b 6.433 _cell_length_c 6.474 _cell_angle_alpha 70.509 _cell_angle_beta 70.247 _cell_angle_gamma 109.144 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaV4(CoO4)3 _chemical_formula_sum 'Ca1 V4 Co3 O12' _cell_volume 207.074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.000 1.000 0.000 1.0 V V1 1 0.000 0.500 1.000 1.0 V V2 1 0.500 0.500 0.500 1.0 V V3 1 0.500 1.000 0.000 1.0 V V4 1 0.000 0.000 0.500 1.0 Co Co5 1 0.500 0.000 0.500 1.0 Co Co6 1 0.500 0.500 0.000 1.0 Co Co7 1 0.000 0.500 0.500 1.0 O O8 1 0.303 0.113 0.180 1.0 O O9 1 0.697 0.887 0.820 1.0 O O10 1 0.296 0.485 0.819 1.0 O O11 1 0.704 0.515 0.181 1.0 O O12 1 0.816 0.706 0.483 1.0 O O13 1 0.184 0.294 0.517 1.0 O O14 1 0.183 0.698 0.120 1.0 O O15 1 0.817 0.302 0.880 1.0 O O16 1 0.885 0.181 0.300 1.0 O O17 1 0.115 0.819 0.699 1.0 O O18 1 0.515 0.809 0.305 1.0 O O19 1 0.485 0.191 0.695 1.0 [/CIF]

RbSn2(PO4)3

R-3

trigonal

RbSn2(PO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to six equivalent O(3) and six equivalent O(4) atoms to form RbO12 cuboctahedra that share corners with six equivalent Sn(2)O6 octahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Rb site, Rb(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form RbO12 cuboctahedra that share corners with six equivalent Sn(1)O6 octahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form SnO6 octahedra that share corners with three equivalent Rb(2)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, and a faceface with one Rb(1)O12 cuboctahedra. In the second Sn site, Sn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with three equivalent Rb(1)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, and a faceface with one Rb(2)O12 cuboctahedra. 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 Sn(1)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, an edgeedge with one Rb(1)O12 cuboctahedra, and an edgeedge with one Rb(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Sn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Rb(1), one Sn(2), and one P(1) atom.

RbSn2(PO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to six equivalent O(3) and six equivalent O(4) atoms to form RbO12 cuboctahedra that share corners with six equivalent Sn(2)O6 octahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Rb(1)-O(3) bond lengths are 2.80 Å. All Rb(1)-O(4) bond lengths are 3.29 Å. In the second Rb site, Rb(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form RbO12 cuboctahedra that share corners with six equivalent Sn(1)O6 octahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Rb(2)-O(1) bond lengths are 2.97 Å. All Rb(2)-O(2) bond lengths are 3.37 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form SnO6 octahedra that share corners with three equivalent Rb(2)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, and a faceface with one Rb(1)O12 cuboctahedra. All Sn(1)-O(2) bond lengths are 2.02 Å. All Sn(1)-O(3) bond lengths are 2.05 Å. In the second Sn site, Sn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with three equivalent Rb(1)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, and a faceface with one Rb(2)O12 cuboctahedra. All Sn(2)-O(1) bond lengths are 2.04 Å. All Sn(2)-O(4) bond lengths are 2.04 Å. 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 Sn(1)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, an edgeedge with one Rb(1)O12 cuboctahedra, and an edgeedge with one Rb(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 31-46°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.54 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Sn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Rb(1), one Sn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Rb(1), one Sn(2), and one P(1) atom.

[CIF] data_RbSn2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.368 _cell_length_b 9.368 _cell_length_c 9.368 _cell_angle_alpha 52.833 _cell_angle_beta 52.833 _cell_angle_gamma 52.833 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSn2(PO4)3 _chemical_formula_sum 'Rb2 Sn4 P6 O24' _cell_volume 483.570 _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 0.500 0.500 0.500 1.0 Rb Rb1 1 0.000 0.000 0.000 1.0 Sn Sn2 1 0.351 0.351 0.351 1.0 Sn Sn3 1 0.649 0.649 0.649 1.0 Sn Sn4 1 0.844 0.844 0.844 1.0 Sn Sn5 1 0.156 0.156 0.156 1.0 P P6 1 0.248 0.962 0.539 1.0 P P7 1 0.539 0.248 0.962 1.0 P P8 1 0.962 0.539 0.248 1.0 P P9 1 0.752 0.038 0.461 1.0 P P10 1 0.461 0.752 0.038 1.0 P P11 1 0.038 0.461 0.752 1.0 O O12 1 0.042 0.969 0.678 1.0 O O13 1 0.678 0.042 0.969 1.0 O O14 1 0.969 0.678 0.042 1.0 O O15 1 0.958 0.031 0.322 1.0 O O16 1 0.322 0.958 0.031 1.0 O O17 1 0.031 0.322 0.958 1.0 O O18 1 0.263 0.126 0.520 1.0 O O19 1 0.520 0.263 0.126 1.0 O O20 1 0.126 0.520 0.263 1.0 O O21 1 0.737 0.874 0.480 1.0 O O22 1 0.480 0.737 0.874 1.0 O O23 1 0.874 0.480 0.737 1.0 O O24 1 0.393 0.770 0.624 1.0 O O25 1 0.624 0.393 0.770 1.0 O O26 1 0.770 0.624 0.393 1.0 O O27 1 0.607 0.230 0.376 1.0 O O28 1 0.376 0.607 0.230 1.0 O O29 1 0.230 0.376 0.607 1.0 O O30 1 0.293 0.974 0.345 1.0 O O31 1 0.345 0.293 0.974 1.0 O O32 1 0.974 0.345 0.293 1.0 O O33 1 0.707 0.026 0.655 1.0 O O34 1 0.655 0.707 0.026 1.0 O O35 1 0.026 0.655 0.707 1.0 [/CIF]

LuWO4

P2/c

monoclinic

LuWO4 crystallizes in the monoclinic P2/c space group. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. W(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing OLu2W2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(1) and one W(1) atom.

LuWO4 crystallizes in the monoclinic P2/c space group. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.26 Å) and two longer (2.46 Å) Lu(1)-O(1) bond lengths. There are two shorter (2.23 Å) and two longer (2.27 Å) Lu(1)-O(2) bond lengths. W(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Both W(1)-O(2) bond lengths are 1.86 Å. There are two shorter (1.96 Å) and two longer (2.21 Å) W(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent W(1) atoms to form a mixture of distorted edge and corner-sharing OLu2W2 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(1) and one W(1) atom.

[CIF] data_LuWO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.044 _cell_length_b 5.380 _cell_length_c 5.169 _cell_angle_alpha 90.000 _cell_angle_beta 83.087 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuWO4 _chemical_formula_sum 'Lu2 W2 O8' _cell_volume 139.256 _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 Lu Lu0 1 0.500 0.265 0.750 1.0 Lu Lu1 1 0.500 0.735 0.250 1.0 W W2 1 1.000 0.803 0.750 1.0 W W3 1 1.000 0.197 0.250 1.0 O O4 1 0.239 0.066 0.489 1.0 O O5 1 0.239 0.934 0.989 1.0 O O6 1 0.260 0.582 0.603 1.0 O O7 1 0.260 0.418 0.103 1.0 O O8 1 0.740 0.582 0.897 1.0 O O9 1 0.740 0.418 0.397 1.0 O O10 1 0.761 0.066 0.011 1.0 O O11 1 0.761 0.934 0.511 1.0 [/CIF]

MgWTl6O12

R-3

trigonal

MgWTl6O12 crystallizes in the trigonal R-3 space group. Mg(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. W(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one W(1) and three equivalent Tl(1) atoms. In the second O site, O(2) is bonded to one Mg(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OMgTl3 tetrahedra.

MgWTl6O12 crystallizes in the trigonal R-3 space group. Mg(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. All Mg(1)-O(2) bond lengths are 2.18 Å. W(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All W(1)-O(1) bond lengths are 1.97 Å. Tl(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are a spread of Tl(1)-O(1) bond distances ranging from 2.33-2.77 Å. There are two shorter (2.24 Å) and one longer (2.38 Å) Tl(1)-O(2) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one W(1) and three equivalent Tl(1) atoms. In the second O site, O(2) is bonded to one Mg(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OMgTl3 tetrahedra.

[CIF] data_MgTl6WO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.721 _cell_length_b 6.721 _cell_length_c 6.721 _cell_angle_alpha 90.586 _cell_angle_beta 90.586 _cell_angle_gamma 90.586 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTl6WO12 _chemical_formula_sum 'Mg1 Tl6 W1 O12' _cell_volume 303.600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.500 1.0 Tl Tl1 1 0.459 0.933 0.740 1.0 Tl Tl2 1 0.260 0.541 0.067 1.0 Tl Tl3 1 0.067 0.260 0.541 1.0 Tl Tl4 1 0.933 0.740 0.459 1.0 Tl Tl5 1 0.740 0.459 0.933 1.0 Tl Tl6 1 0.541 0.067 0.260 1.0 W W7 1 0.000 0.000 0.000 1.0 O O8 1 0.048 0.948 0.716 1.0 O O9 1 0.284 0.952 0.052 1.0 O O10 1 0.198 0.554 0.395 1.0 O O11 1 0.605 0.802 0.446 1.0 O O12 1 0.052 0.284 0.952 1.0 O O13 1 0.446 0.605 0.802 1.0 O O14 1 0.554 0.395 0.198 1.0 O O15 1 0.948 0.716 0.048 1.0 O O16 1 0.395 0.198 0.554 1.0 O O17 1 0.802 0.446 0.605 1.0 O O18 1 0.716 0.048 0.948 1.0 O O19 1 0.952 0.052 0.284 1.0 [/CIF]

Na5InO4

Pmmn

orthorhombic

Na5InO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent In(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 trigonal pyramids, an edgeedge with one Na(2)O4 tetrahedra, an edgeedge with one In(1)O4 tetrahedra, and edges with two equivalent Na(1)O4 trigonal pyramids. In the second Na site, Na(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with four equivalent In(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 trigonal pyramids, and edges with four equivalent Na(1)O4 trigonal pyramids. In(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form InO4 tetrahedra that share corners with four equivalent Na(2)O4 tetrahedra, corners with eight equivalent Na(1)O4 trigonal pyramids, and edges with four equivalent Na(1)O4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), four equivalent Na(1), and one In(1) atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedral tilt angles range from 60-64°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), four equivalent Na(1), and one In(1) atom.

Na5InO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent Na(2)O4 tetrahedra, corners with two equivalent In(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 trigonal pyramids, an edgeedge with one Na(2)O4 tetrahedra, an edgeedge with one In(1)O4 tetrahedra, and edges with two equivalent Na(1)O4 trigonal pyramids. There is one shorter (2.33 Å) and one longer (2.37 Å) Na(1)-O(1) bond length. There is one shorter (2.29 Å) and one longer (2.48 Å) Na(1)-O(2) bond length. In the second Na site, Na(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with four equivalent In(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 trigonal pyramids, and edges with four equivalent Na(1)O4 trigonal pyramids. Both Na(2)-O(1) bond lengths are 2.32 Å. Both Na(2)-O(2) bond lengths are 2.28 Å. In(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form InO4 tetrahedra that share corners with four equivalent Na(2)O4 tetrahedra, corners with eight equivalent Na(1)O4 trigonal pyramids, and edges with four equivalent Na(1)O4 trigonal pyramids. Both In(1)-O(1) bond lengths are 2.09 Å. Both In(1)-O(2) bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), four equivalent Na(1), and one In(1) atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedral tilt angles range from 60-64°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(2), four equivalent Na(1), and one In(1) atom.

[CIF] data_Na5InO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.444 _cell_length_b 7.356 _cell_length_c 7.557 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5InO4 _chemical_formula_sum 'Na10 In2 O8' _cell_volume 302.628 _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 0.256 0.740 0.695 1.0 Na Na1 1 0.744 0.240 0.805 1.0 Na Na2 1 0.804 0.000 0.500 1.0 Na Na3 1 0.196 0.500 0.000 1.0 Na Na4 1 0.256 0.260 0.695 1.0 Na Na5 1 0.256 0.740 0.305 1.0 Na Na6 1 0.744 0.760 0.805 1.0 Na Na7 1 0.744 0.240 0.195 1.0 Na Na8 1 0.744 0.760 0.195 1.0 Na Na9 1 0.256 0.260 0.305 1.0 In In10 1 0.221 0.000 0.000 1.0 In In11 1 0.779 0.500 0.500 1.0 O O12 1 0.017 0.000 0.234 1.0 O O13 1 0.017 0.000 0.766 1.0 O O14 1 0.422 0.761 0.000 1.0 O O15 1 0.422 0.239 0.000 1.0 O O16 1 0.578 0.261 0.500 1.0 O O17 1 0.578 0.739 0.500 1.0 O O18 1 0.983 0.500 0.266 1.0 O O19 1 0.983 0.500 0.734 1.0 [/CIF]

MgMnGeO4

Pnma

orthorhombic

MgMnGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Ge(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. Ge(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form GeO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Mn(1), and one Ge(1) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one Mn(1), and one Ge(1) atom to form distorted corner-sharing OMg2MnGe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Ge(1) atom.

MgMnGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Ge(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. Both Mg(1)-O(1) bond lengths are 2.12 Å. Both Mg(1)-O(2) bond lengths are 2.12 Å. Both Mg(1)-O(3) bond lengths are 2.20 Å. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Ge(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. The Mn(1)-O(1) bond length is 2.17 Å. The Mn(1)-O(2) bond length is 2.34 Å. There are two shorter (2.17 Å) and two longer (2.34 Å) Mn(1)-O(3) bond lengths. Ge(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form GeO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. The Ge(1)-O(1) bond length is 1.81 Å. The Ge(1)-O(2) bond length is 1.76 Å. Both Ge(1)-O(3) bond lengths are 1.79 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Mn(1), and one Ge(1) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one Mn(1), and one Ge(1) atom to form distorted corner-sharing OMg2MnGe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Ge(1) atom.

[CIF] data_MgMnGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.012 _cell_length_b 6.237 _cell_length_c 10.833 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnGeO4 _chemical_formula_sum 'Mg4 Mn4 Ge4 O16' _cell_volume 338.635 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.500 1.0 Mg Mg1 1 0.000 0.500 0.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.000 0.000 0.000 1.0 Mn Mn4 1 0.500 0.750 0.222 1.0 Mn Mn5 1 0.000 0.750 0.722 1.0 Mn Mn6 1 0.500 0.250 0.778 1.0 Mn Mn7 1 1.000 0.250 0.278 1.0 Ge Ge8 1 0.934 0.750 0.409 1.0 Ge Ge9 1 0.566 0.750 0.909 1.0 Ge Ge10 1 0.066 0.250 0.591 1.0 Ge Ge11 1 0.434 0.250 0.091 1.0 O O12 1 0.741 0.750 0.056 1.0 O O13 1 0.759 0.750 0.556 1.0 O O14 1 0.259 0.250 0.944 1.0 O O15 1 0.241 0.250 0.444 1.0 O O16 1 0.284 0.750 0.414 1.0 O O17 1 0.216 0.750 0.914 1.0 O O18 1 0.716 0.250 0.586 1.0 O O19 1 0.784 0.250 0.086 1.0 O O20 1 0.770 0.975 0.341 1.0 O O21 1 0.730 0.525 0.841 1.0 O O22 1 0.230 0.475 0.659 1.0 O O23 1 0.270 0.025 0.159 1.0 O O24 1 0.230 0.025 0.659 1.0 O O25 1 0.270 0.475 0.159 1.0 O O26 1 0.770 0.525 0.341 1.0 O O27 1 0.730 0.975 0.841 1.0 [/CIF]

SmMn2Si2

I4/mmm

tetragonal

SmMn2Si2 crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded in a 16-coordinate geometry to eight equivalent Mn(1) and eight equivalent Si(1) atoms. Mn(1) is bonded to four equivalent Sm(1) and four equivalent Si(1) atoms to form a mixture of corner, edge, and face-sharing MnSm4Si4 tetrahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sm(1), four equivalent Mn(1), and one Si(1) atom.

SmMn2Si2 crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded in a 16-coordinate geometry to eight equivalent Mn(1) and eight equivalent Si(1) atoms. All Sm(1)-Mn(1) bond lengths are 3.30 Å. All Sm(1)-Si(1) bond lengths are 3.05 Å. Mn(1) is bonded to four equivalent Sm(1) and four equivalent Si(1) atoms to form a mixture of corner, edge, and face-sharing MnSm4Si4 tetrahedra. All Mn(1)-Si(1) bond lengths are 2.40 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sm(1), four equivalent Mn(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.53 Å.

[CIF] data_Sm(MnSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.926 _cell_length_b 3.926 _cell_length_c 5.983 _cell_angle_alpha 109.155 _cell_angle_beta 109.155 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm(MnSi)2 _chemical_formula_sum 'Sm1 Mn2 Si2' _cell_volume 81.693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.750 0.250 0.500 1.0 Mn Mn2 1 0.250 0.750 0.500 1.0 Si Si3 1 0.619 0.619 0.238 1.0 Si Si4 1 0.381 0.381 0.762 1.0 [/CIF]

LiCoBO3

P2_1/c

monoclinic

LiCoBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. Co(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one B(1) atom to form distorted OLi2CoB trigonal pyramids that share corners with five equivalent O(2)LiCo2B tetrahedra and an edgeedge with one O(1)Li2CoB trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and one B(1) atom to form OLiCo2B tetrahedra that share corners with two equivalent O(2)LiCo2B tetrahedra and corners with five equivalent O(1)Li2CoB trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Co(1), and one B(1) atom.

LiCoBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.95 Å. There is one shorter (1.96 Å) and one longer (2.13 Å) Li(1)-O(1) bond length. Co(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. The Co(1)-O(1) bond length is 1.96 Å. The Co(1)-O(3) bond length is 1.93 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Co(1)-O(2) bond length. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.42 Å. The B(1)-O(3) bond length is 1.36 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and one B(1) atom to form distorted OLi2CoB trigonal pyramids that share corners with five equivalent O(2)LiCo2B tetrahedra and an edgeedge with one O(1)Li2CoB trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and one B(1) atom to form OLiCo2B tetrahedra that share corners with two equivalent O(2)LiCo2B tetrahedra and corners with five equivalent O(1)Li2CoB trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Co(1), and one B(1) atom.

[CIF] data_LiCoBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.237 _cell_length_b 6.763 _cell_length_c 8.424 _cell_angle_alpha 90.003 _cell_angle_beta 90.001 _cell_angle_gamma 65.971 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoBO3 _chemical_formula_sum 'Li4 Co4 B4 O12' _cell_volume 272.522 _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 0.729 0.101 0.053 1.0 Li Li1 1 0.771 0.399 0.553 1.0 Li Li2 1 0.229 0.601 0.447 1.0 Li Li3 1 0.271 0.899 0.947 1.0 Co Co4 1 0.385 0.223 0.718 1.0 Co Co5 1 0.615 0.777 0.282 1.0 Co Co6 1 0.115 0.277 0.218 1.0 Co Co7 1 0.885 0.723 0.782 1.0 B B8 1 0.623 0.198 0.374 1.0 B B9 1 0.877 0.302 0.874 1.0 B B10 1 0.123 0.698 0.126 1.0 B B11 1 0.377 0.802 0.626 1.0 O O12 1 0.054 0.204 1.000 1.0 O O13 1 0.445 0.296 0.500 1.0 O O14 1 0.555 0.704 0.500 1.0 O O15 1 0.946 0.796 0.000 1.0 O O16 1 0.530 0.098 0.252 1.0 O O17 1 0.030 0.598 0.248 1.0 O O18 1 0.970 0.402 0.752 1.0 O O19 1 0.470 0.902 0.748 1.0 O O20 1 0.872 0.216 0.365 1.0 O O21 1 0.627 0.284 0.865 1.0 O O22 1 0.373 0.716 0.135 1.0 O O23 1 0.128 0.784 0.635 1.0 [/CIF]

Na2TaZn(PO4)3

Cc

monoclinic

Na2TaZn(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Zn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. In the third P site, P(3) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Zn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ta(1), and one P(3) atom.

Na2TaZn(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom. The Na(1)-O(1) bond length is 2.52 Å. The Na(1)-O(10) bond length is 2.43 Å. The Na(1)-O(12) bond length is 2.60 Å. The Na(1)-O(2) bond length is 2.80 Å. The Na(1)-O(4) bond length is 2.81 Å. The Na(1)-O(5) bond length is 2.82 Å. The Na(1)-O(7) bond length is 2.36 Å. The Na(1)-O(9) bond length is 2.32 Å. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(2)-O(10) bond length is 2.68 Å. The Na(2)-O(11) bond length is 2.73 Å. The Na(2)-O(12) bond length is 2.70 Å. The Na(2)-O(7) bond length is 2.50 Å. The Na(2)-O(8) bond length is 2.44 Å. The Na(2)-O(9) bond length is 2.47 Å. Ta(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ta(1)-O(10) bond length is 2.06 Å. The Ta(1)-O(11) bond length is 2.00 Å. The Ta(1)-O(12) bond length is 2.02 Å. The Ta(1)-O(4) bond length is 2.03 Å. The Ta(1)-O(5) bond length is 1.99 Å. The Ta(1)-O(6) bond length is 1.96 Å. Zn(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(1)-O(1) bond length is 2.08 Å. The Zn(1)-O(2) bond length is 1.99 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(7) bond length is 2.13 Å. The Zn(1)-O(8) bond length is 2.08 Å. The Zn(1)-O(9) bond length is 2.15 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(10) bond length is 1.61 Å. The P(1)-O(5) bond length is 1.62 Å. The P(1)-O(8) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(11), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. The P(2)-O(11) bond length is 1.60 Å. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.60 Å. The P(2)-O(7) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-36°. The P(3)-O(12) bond length is 1.61 Å. The P(3)-O(3) bond length is 1.49 Å. The P(3)-O(6) bond length is 1.60 Å. The P(3)-O(9) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Zn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ta(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ta(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ta(1), and one P(3) atom.

[CIF] data_Na2TaZn(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.831 _cell_length_b 8.880 _cell_length_c 9.058 _cell_angle_alpha 119.278 _cell_angle_beta 90.000 _cell_angle_gamma 119.820 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TaZn(PO4)3 _chemical_formula_sum 'Na4 Ta2 Zn2 P6 O24' _cell_volume 509.047 _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 0.890 0.506 0.741 1.0 Na Na1 1 0.116 0.506 0.241 1.0 Na Na2 1 0.495 0.987 0.477 1.0 Na Na3 1 0.992 0.987 0.977 1.0 O O4 1 0.119 0.406 0.928 1.0 O O5 1 0.272 0.784 0.913 1.0 O O6 1 0.515 0.638 0.920 1.0 O O7 1 0.787 0.406 0.428 1.0 O O8 1 0.623 0.638 0.420 1.0 O O9 1 0.012 0.784 0.413 1.0 O O10 1 0.865 0.590 0.078 1.0 O O11 1 0.729 0.228 0.092 1.0 O O12 1 0.494 0.362 0.086 1.0 O O13 1 0.225 0.590 0.578 1.0 O O14 1 0.367 0.362 0.586 1.0 O O15 1 0.999 0.228 0.592 1.0 O O16 1 0.215 0.799 0.228 1.0 O O17 1 0.587 0.013 0.232 1.0 O O18 1 0.416 0.638 0.232 1.0 O O19 1 0.084 0.799 0.728 1.0 O O20 1 0.722 0.638 0.732 1.0 O O21 1 0.926 0.013 0.732 1.0 O O22 1 0.783 0.214 0.769 1.0 O O23 1 0.429 0.988 0.772 1.0 O O24 1 0.562 0.341 0.770 1.0 O O25 1 0.932 0.214 0.269 1.0 O O26 1 0.280 0.341 0.270 1.0 O O27 1 0.059 0.988 0.272 1.0 P P28 1 0.963 0.211 0.760 1.0 P P29 1 0.250 0.790 0.752 1.0 P P30 1 0.545 0.508 0.758 1.0 P P31 1 0.748 0.211 0.260 1.0 P P32 1 0.463 0.508 0.258 1.0 P P33 1 0.041 0.790 0.252 1.0 Ta Ta34 1 0.640 0.289 0.940 1.0 Ta Ta35 1 0.148 0.289 0.440 1.0 Zn Zn36 1 0.358 0.708 0.052 1.0 Zn Zn37 1 0.850 0.708 0.552 1.0 [/CIF]

Pr3BBr3

I4_132

cubic

Pr3BBr3 crystallizes in the cubic I4_132 space group. Pr(1) is bonded to two equivalent B(1) and four equivalent Br(1) atoms to form a mixture of corner and edge-sharing PrB2Br4 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. B(1) is bonded to six equivalent Pr(1) atoms to form edge-sharing BPr6 octahedra. Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent Pr(1) atoms.

Pr3BBr3 crystallizes in the cubic I4_132 space group. Pr(1) is bonded to two equivalent B(1) and four equivalent Br(1) atoms to form a mixture of corner and edge-sharing PrB2Br4 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Pr(1)-B(1) bond lengths are 2.75 Å. There are two shorter (3.06 Å) and two longer (3.15 Å) Pr(1)-Br(1) bond lengths. B(1) is bonded to six equivalent Pr(1) atoms to form edge-sharing BPr6 octahedra. Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent Pr(1) atoms.

[CIF] data_Pr3BBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.174 _cell_length_b 10.174 _cell_length_c 10.174 _cell_angle_alpha 109.472 _cell_angle_beta 109.471 _cell_angle_gamma 109.472 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3BBr3 _chemical_formula_sum 'Pr12 B4 Br12' _cell_volume 810.667 _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 0.467 0.483 0.233 1.0 Pr Pr1 1 0.750 0.233 0.267 1.0 Pr Pr2 1 0.750 0.017 0.483 1.0 Pr Pr3 1 0.233 0.467 0.483 1.0 Pr Pr4 1 0.267 0.750 0.233 1.0 Pr Pr5 1 0.033 0.267 0.017 1.0 Pr Pr6 1 0.017 0.033 0.267 1.0 Pr Pr7 1 0.483 0.750 0.017 1.0 Pr Pr8 1 0.483 0.233 0.467 1.0 Pr Pr9 1 0.017 0.483 0.750 1.0 Pr Pr10 1 0.267 0.017 0.033 1.0 Pr Pr11 1 0.233 0.267 0.750 1.0 B B12 1 0.250 0.250 0.250 1.0 B B13 1 0.500 1.000 0.250 1.0 B B14 1 1.000 0.250 0.500 1.0 B B15 1 0.250 0.500 0.000 1.0 Br Br16 1 0.250 0.759 0.741 1.0 Br Br17 1 0.517 0.509 0.759 1.0 Br Br18 1 0.983 0.741 0.991 1.0 Br Br19 1 0.741 0.250 0.759 1.0 Br Br20 1 0.991 0.983 0.741 1.0 Br Br21 1 0.250 0.991 0.509 1.0 Br Br22 1 0.759 0.517 0.509 1.0 Br Br23 1 0.509 0.250 0.991 1.0 Br Br24 1 0.759 0.741 0.250 1.0 Br Br25 1 0.741 0.991 0.983 1.0 Br Br26 1 0.991 0.509 0.250 1.0 Br Br27 1 0.509 0.759 0.517 1.0 [/CIF]

Be(Bi3O5)4

I23

cubic

Be(Bi3O5)4 crystallizes in the cubic I23 space group. Be(1) is bonded to four equivalent O(3) atoms to form BeO4 tetrahedra that share corners with twelve equivalent Bi(1)O5 square pyramids. Bi(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form distorted BiO5 square pyramids that share corners with eight equivalent Bi(1)O5 square pyramids, a cornercorner with one Be(1)O4 tetrahedra, and an edgeedge with one Bi(1)O5 square pyramid. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Be(1) and three equivalent Bi(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi(1) atoms. In the third O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms.

Be(Bi3O5)4 crystallizes in the cubic I23 space group. Be(1) is bonded to four equivalent O(3) atoms to form BeO4 tetrahedra that share corners with twelve equivalent Bi(1)O5 square pyramids. All Be(1)-O(3) bond lengths are 1.71 Å. Bi(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form distorted BiO5 square pyramids that share corners with eight equivalent Bi(1)O5 square pyramids, a cornercorner with one Be(1)O4 tetrahedra, and an edgeedge with one Bi(1)O5 square pyramid. The Bi(1)-O(2) bond length is 2.26 Å. The Bi(1)-O(3) bond length is 2.56 Å. There are a spread of Bi(1)-O(1) bond distances ranging from 2.11-2.56 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Be(1) and three equivalent Bi(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi(1) atoms. In the third O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent Bi(1) atoms.

[CIF] data_Be(Bi3O5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.760 _cell_length_b 8.760 _cell_length_c 8.760 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be(Bi3O5)4 _chemical_formula_sum 'Be1 Bi12 O20' _cell_volume 517.402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.000 0.000 0.000 1.0 Bi Bi1 1 0.163 0.304 0.487 1.0 Bi Bi2 1 0.141 0.837 0.324 1.0 Bi Bi3 1 0.183 0.696 0.859 1.0 Bi Bi4 1 0.304 0.487 0.163 1.0 Bi Bi5 1 0.513 0.817 0.676 1.0 Bi Bi6 1 0.324 0.141 0.837 1.0 Bi Bi7 1 0.696 0.859 0.183 1.0 Bi Bi8 1 0.487 0.163 0.304 1.0 Bi Bi9 1 0.676 0.513 0.817 1.0 Bi Bi10 1 0.837 0.324 0.141 1.0 Bi Bi11 1 0.859 0.183 0.696 1.0 Bi Bi12 1 0.817 0.676 0.513 1.0 O O13 1 0.121 0.360 0.740 1.0 O O14 1 0.260 0.620 0.381 1.0 O O15 1 0.000 0.400 0.000 1.0 O O16 1 0.000 0.000 0.400 1.0 O O17 1 0.239 0.879 0.619 1.0 O O18 1 0.380 0.640 0.761 1.0 O O19 1 0.000 0.805 0.000 1.0 O O20 1 0.000 0.000 0.805 1.0 O O21 1 0.360 0.740 0.121 1.0 O O22 1 0.381 0.260 0.620 1.0 O O23 1 0.400 0.000 0.000 1.0 O O24 1 0.195 0.195 0.195 1.0 O O25 1 0.619 0.239 0.879 1.0 O O26 1 0.640 0.761 0.380 1.0 O O27 1 0.805 0.000 0.000 1.0 O O28 1 0.740 0.121 0.360 1.0 O O29 1 0.620 0.381 0.260 1.0 O O30 1 0.879 0.619 0.239 1.0 O O31 1 0.761 0.380 0.640 1.0 O O32 1 0.600 0.600 0.600 1.0 [/CIF]

NaMg6Mo

P4/mmm

tetragonal

NaMg6Mo crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to four equivalent Mg(1) and eight Mg(2,2) atoms to form NaMg12 cuboctahedra that share corners with four equivalent Na(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, faces with two equivalent Na(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Na(1); eight Mg(2,2); and two equivalent Mo(1) atoms to form distorted MgNa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, edges with four equivalent Na(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Na(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Na2Mg8Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Mo(1) atoms. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. Mo(1) is bonded to four equivalent Mg(1) and eight Mg(2,2) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Na(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Na(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Na2Mg8Mo2 cuboctahedra.

NaMg6Mo crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to four equivalent Mg(1) and eight Mg(2,2) atoms to form NaMg12 cuboctahedra that share corners with four equivalent Na(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, faces with two equivalent Na(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. All Na(1)-Mg(1) bond lengths are 3.14 Å. All Na(1)-Mg(2,2) bond lengths are 3.23 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Na(1); eight Mg(2,2); and two equivalent Mo(1) atoms to form distorted MgNa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, edges with four equivalent Na(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Na(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Na2Mg8Mo2 cuboctahedra. All Mg(1)-Mg(2,2) bond lengths are 3.11 Å. Both Mg(1)-Mo(1) bond lengths are 3.14 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Mo(1) atoms. There are two shorter (2.90 Å) and two longer (3.38 Å) Mg(2)-Mg(2,2) bond lengths. Both Mg(2)-Mo(1) bond lengths are 2.99 Å. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Na(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. Both Mg(2)-Mo(1) bond lengths are 2.99 Å. Mo(1) is bonded to four equivalent Mg(1) and eight Mg(2,2) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Na(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Na2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Na(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Na2Mg8Mo2 cuboctahedra.

[CIF] data_NaMg6Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.282 _cell_length_b 6.282 _cell_length_c 4.349 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMg6Mo _chemical_formula_sum 'Na1 Mg6 Mo1' _cell_volume 171.657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.500 0.500 1.0 Mg Mg1 1 0.500 0.000 0.500 1.0 Mg Mg2 1 0.000 0.500 0.500 1.0 Mg Mg3 1 0.231 0.769 0.000 1.0 Mg Mg4 1 0.769 0.231 0.000 1.0 Mg Mg5 1 0.231 0.231 0.000 1.0 Mg Mg6 1 0.769 0.769 0.000 1.0 Mo Mo7 1 0.000 0.000 0.500 1.0 [/CIF]

KLaHf2O6

Fm-3m

cubic

KLaHf2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent La(1), and two equivalent Hf(1) atoms.

KLaHf2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent O(1) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. All K(1)-O(1) bond lengths are 2.92 Å. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. All La(1)-O(1) bond lengths are 2.92 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.07 Å. O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent La(1), and two equivalent Hf(1) atoms.

[CIF] data_KLaHf2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.842 _cell_length_b 5.842 _cell_length_c 5.842 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaHf2O6 _chemical_formula_sum 'K1 La1 Hf2 O6' _cell_volume 141.000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.000 0.000 0.000 1.0 La La1 1 0.500 0.500 0.500 1.0 Hf Hf2 1 0.250 0.250 0.250 1.0 Hf Hf3 1 0.750 0.750 0.750 1.0 O O4 1 0.000 0.000 0.500 1.0 O O5 1 0.500 0.500 0.000 1.0 O O6 1 0.000 0.500 0.500 1.0 O O7 1 0.500 0.000 0.000 1.0 O O8 1 0.000 0.500 0.000 1.0 O O9 1 0.500 0.000 0.500 1.0 [/CIF]

CaSiO3

Im-3

cubic

CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. Si(1) is bonded to six equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with six equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. O(1) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), and two equivalent Si(1) atoms.

CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. There are a spread of Ca(1)-O(1) bond distances ranging from 2.44-2.66 Å. In the second Ca site, Ca(2) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Si(1)O6 octahedra. All Ca(2)-O(1) bond lengths are 2.55 Å. Si(1) is bonded to six equivalent O(1) atoms to form SiO6 octahedra that share corners with six equivalent Si(1)O6 octahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with six equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Si(1)-O(1) bond lengths are 1.81 Å. O(1) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), and two equivalent Si(1) atoms.

[CIF] data_CaSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.251 _cell_length_b 6.251 _cell_length_c 6.251 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiO3 _chemical_formula_sum 'Ca4 Si4 O12' _cell_volume 188.038 _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 0.000 0.500 0.500 1.0 Ca Ca1 1 0.500 0.000 0.500 1.0 Ca Ca2 1 0.000 0.000 0.000 1.0 Ca Ca3 1 0.500 0.500 0.000 1.0 Si Si4 1 0.000 0.500 0.000 1.0 Si Si5 1 0.000 0.000 0.500 1.0 Si Si6 1 0.500 0.500 0.500 1.0 Si Si7 1 0.500 0.000 0.000 1.0 O O8 1 0.761 0.260 0.021 1.0 O O9 1 0.239 0.740 0.979 1.0 O O10 1 0.260 0.500 0.239 1.0 O O11 1 0.761 0.740 0.500 1.0 O O12 1 0.239 0.260 0.500 1.0 O O13 1 0.500 0.239 0.260 1.0 O O14 1 0.740 0.500 0.761 1.0 O O15 1 0.740 0.979 0.239 1.0 O O16 1 0.260 0.021 0.761 1.0 O O17 1 0.021 0.761 0.260 1.0 O O18 1 0.979 0.239 0.740 1.0 O O19 1 0.500 0.761 0.740 1.0 [/CIF]

NaLiMg14

Amm2

orthorhombic

NaLiMg14 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Li(1), two equivalent Mg(7), four equivalent Mg(3), and four equivalent Mg(5) atoms to form NaLi2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Na(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Li(1)Na2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(6)LiMg11 cuboctahedra. Li(1) is bonded to two equivalent Na(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form LiNa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Li(1)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Na(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(7)NaMg11 cuboctahedra. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Li(1)Na2Mg10 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(7)NaMg11 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Li(1)Na2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Na(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(6)LiMg11 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Li(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgNa2Li2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, faces with two equivalent Na(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Na2Mg10 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, and faces with eight equivalent Mg(5)NaLiMg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Li2Mg10 cuboctahedra, corners with four equivalent Li(1)Na2Mg10 cuboctahedra, corners with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, and faces with eight equivalent Mg(5)NaLiMg10 cuboctahedra. In the fifth Mg site, Mg(5) is bonded to one Na(1), one Li(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form distorted MgNaLiMg10 cuboctahedra that share corners with four equivalent Mg(6)LiMg11 cuboctahedra, corners with four equivalent Mg(7)NaMg11 cuboctahedra, corners with ten equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with two equivalent Mg(6)LiMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Mg(7)NaMg11 cuboctahedra, a faceface with one Na(1)Li2Mg10 cuboctahedra, a faceface with one Li(1)Na2Mg10 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, and faces with four equivalent Mg(5)NaLiMg10 cuboctahedra. In the sixth Mg site, Mg(6) is bonded to one Li(1), one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), and four equivalent Mg(5) atoms to form distorted MgLiMg11 cuboctahedra that share corners with four equivalent Mg(7)NaMg11 cuboctahedra, corners with six equivalent Mg(6)LiMg11 cuboctahedra, corners with eight equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(7)NaMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, a faceface with one Li(1)Na2Mg10 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with three equivalent Na(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with four equivalent Mg(5)NaLiMg10 cuboctahedra. In the seventh Mg site, Mg(7) is bonded to one Na(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and four equivalent Mg(5) atoms to form distorted MgNaMg11 cuboctahedra that share corners with four equivalent Mg(6)LiMg11 cuboctahedra, corners with six equivalent Mg(7)NaMg11 cuboctahedra, corners with eight equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with two equivalent Mg(6)LiMg11 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, a faceface with one Na(1)Li2Mg10 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with three equivalent Li(1)Na2Mg10 cuboctahedra, faces with three equivalent Mg(1)Mg12 cuboctahedra, and faces with four equivalent Mg(5)NaLiMg10 cuboctahedra.

NaLiMg14 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded to two equivalent Li(1), two equivalent Mg(7), four equivalent Mg(3), and four equivalent Mg(5) atoms to form NaLi2Mg10 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Na(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Li(1)Na2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(6)LiMg11 cuboctahedra. Both Na(1)-Li(1) bond lengths are 3.21 Å. Both Na(1)-Mg(7) bond lengths are 3.23 Å. There are two shorter (3.22 Å) and two longer (3.23 Å) Na(1)-Mg(3) bond lengths. All Na(1)-Mg(5) bond lengths are 3.23 Å. Li(1) is bonded to two equivalent Na(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form LiNa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Li(1)Na2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Na(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(7)NaMg11 cuboctahedra. Both Li(1)-Mg(6) bond lengths are 3.17 Å. There are two shorter (3.22 Å) and two longer (3.23 Å) Li(1)-Mg(3) bond lengths. All Li(1)-Mg(5) bond lengths are 3.21 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Li(1)Na2Mg10 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(7)NaMg11 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.21 Å. Both Mg(1)-Mg(6) bond lengths are 3.20 Å. There are two shorter (3.22 Å) and two longer (3.23 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.14 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Li(1)Na2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, edges with eight equivalent Mg(5)NaLiMg10 cuboctahedra, faces with two equivalent Na(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(5)NaLiMg10 cuboctahedra, and faces with six equivalent Mg(6)LiMg11 cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.17 Å. There are two shorter (3.22 Å) and two longer (3.23 Å) Mg(2)-Mg(4) bond lengths. All Mg(2)-Mg(5) bond lengths are 3.16 Å. In the third Mg site, Mg(3) is bonded to two equivalent Na(1), two equivalent Li(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgNa2Li2Mg8 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, faces with two equivalent Na(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Na2Mg10 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, and faces with eight equivalent Mg(5)NaLiMg10 cuboctahedra. There is one shorter (3.20 Å) and one longer (3.21 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 3.22 Å. Both Mg(3)-Mg(6) bond lengths are 3.17 Å. Both Mg(3)-Mg(7) bond lengths are 3.21 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Na(1)Li2Mg10 cuboctahedra, corners with four equivalent Li(1)Na2Mg10 cuboctahedra, corners with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(6)LiMg11 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, edges with four equivalent Mg(7)NaMg11 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, and faces with eight equivalent Mg(5)NaLiMg10 cuboctahedra. There is one shorter (3.20 Å) and one longer (3.21 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.15 Å. Both Mg(4)-Mg(6) bond lengths are 3.20 Å. Both Mg(4)-Mg(7) bond lengths are 3.15 Å. In the fifth Mg site, Mg(5) is bonded to one Na(1), one Li(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form distorted MgNaLiMg10 cuboctahedra that share corners with four equivalent Mg(6)LiMg11 cuboctahedra, corners with four equivalent Mg(7)NaMg11 cuboctahedra, corners with ten equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with two equivalent Mg(6)LiMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with two equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Mg(7)NaMg11 cuboctahedra, a faceface with one Na(1)Li2Mg10 cuboctahedra, a faceface with one Li(1)Na2Mg10 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, faces with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, and faces with four equivalent Mg(5)NaLiMg10 cuboctahedra. There is one shorter (3.17 Å) and one longer (3.24 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.22 Å) and one longer (3.24 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.20 Å) and one longer (3.25 Å) Mg(5)-Mg(7) bond length. In the sixth Mg site, Mg(6) is bonded to one Li(1), one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), and four equivalent Mg(5) atoms to form distorted MgLiMg11 cuboctahedra that share corners with four equivalent Mg(7)NaMg11 cuboctahedra, corners with six equivalent Mg(6)LiMg11 cuboctahedra, corners with eight equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Li(1)Na2Mg10 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(7)NaMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, a faceface with one Li(1)Na2Mg10 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with three equivalent Na(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with four equivalent Mg(5)NaLiMg10 cuboctahedra. Both Mg(6)-Mg(7) bond lengths are 3.21 Å. In the seventh Mg site, Mg(7) is bonded to one Na(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and four equivalent Mg(5) atoms to form distorted MgNaMg11 cuboctahedra that share corners with four equivalent Mg(6)LiMg11 cuboctahedra, corners with six equivalent Mg(7)NaMg11 cuboctahedra, corners with eight equivalent Mg(5)NaLiMg10 cuboctahedra, edges with two equivalent Na(1)Li2Mg10 cuboctahedra, edges with two equivalent Mg(6)LiMg11 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(3)Na2Li2Mg8 cuboctahedra, edges with four equivalent Mg(5)NaLiMg10 cuboctahedra, a faceface with one Na(1)Li2Mg10 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(6)LiMg11 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(3)Na2Li2Mg8 cuboctahedra, faces with two equivalent Mg(7)NaMg11 cuboctahedra, faces with three equivalent Li(1)Na2Mg10 cuboctahedra, faces with three equivalent Mg(1)Mg12 cuboctahedra, and faces with four equivalent Mg(5)NaLiMg10 cuboctahedra.

[CIF] data_NaLiMg14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.453 _cell_length_b 6.410 _cell_length_c 10.348 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.783 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiMg14 _chemical_formula_sum 'Na1 Li1 Mg14' _cell_volume 371.489 _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 Na Na0 1 0.166 0.833 0.125 1.0 Li Li1 1 0.166 0.333 0.125 1.0 Mg Mg2 1 0.167 0.334 0.625 1.0 Mg Mg3 1 0.167 0.834 0.625 1.0 Mg Mg4 1 0.668 0.334 0.125 1.0 Mg Mg5 1 0.666 0.333 0.625 1.0 Mg Mg6 1 0.668 0.834 0.125 1.0 Mg Mg7 1 0.666 0.833 0.625 1.0 Mg Mg8 1 0.334 0.170 0.379 1.0 Mg Mg9 1 0.334 0.170 0.871 1.0 Mg Mg10 1 0.334 0.664 0.379 1.0 Mg Mg11 1 0.334 0.664 0.871 1.0 Mg Mg12 1 0.834 0.167 0.373 1.0 Mg Mg13 1 0.834 0.167 0.877 1.0 Mg Mg14 1 0.830 0.665 0.379 1.0 Mg Mg15 1 0.830 0.665 0.871 1.0 [/CIF]

CaMg14Al

Amm2

orthorhombic

CaMg14Al crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Al(1) atoms to form CaMg10Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Ca(1)Mg10Al2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Al(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, and faces with six equivalent Mg(6)Mg11Al cuboctahedra. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg10Al2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Al(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(7)CaMg11 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Al(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Ca(1)Mg10Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Al cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Ca(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Al(1) atoms to form distorted MgCa2Mg8Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Ca(1)Mg10Al2 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Al(1)Ca2Mg10 cuboctahedra, and faces with eight equivalent Mg(5)CaMg10Al cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg10Al2 cuboctahedra, corners with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, corners with four equivalent Al(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with eight equivalent Mg(5)CaMg10Al cuboctahedra. In the fifth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Al(1) atom to form MgCaMg10Al cuboctahedra that share corners with four equivalent Mg(7)CaMg11 cuboctahedra, corners with four equivalent Mg(6)Mg11Al cuboctahedra, corners with ten equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Mg(7)CaMg11 cuboctahedra, edges with two equivalent Mg(6)Mg11Al cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, a faceface with one Ca(1)Mg10Al2 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, a faceface with one Al(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Al(1) atom to form distorted MgMg11Al cuboctahedra that share corners with four equivalent Mg(7)CaMg11 cuboctahedra, corners with six equivalent Mg(6)Mg11Al cuboctahedra, corners with eight equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Mg(7)CaMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Al(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Ca(1)Mg10Al2 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with four equivalent Mg(5)CaMg10Al cuboctahedra. In the seventh Mg site, Mg(7) is bonded to one Ca(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and four equivalent Mg(5) atoms to form MgCaMg11 cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra, corners with six equivalent Mg(7)CaMg11 cuboctahedra, corners with eight equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with two equivalent Mg(6)Mg11Al cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Ca(1)Mg10Al2 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg12 cuboctahedra, faces with three equivalent Al(1)Ca2Mg10 cuboctahedra, and faces with four equivalent Mg(5)CaMg10Al cuboctahedra. Al(1) is bonded to two equivalent Ca(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form distorted AlCa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Al(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Ca(1)Mg10Al2 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, and faces with six equivalent Mg(7)CaMg11 cuboctahedra.

CaMg14Al crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(7), four equivalent Mg(3), four equivalent Mg(5), and two equivalent Al(1) atoms to form CaMg10Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Ca(1)Mg10Al2 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Al(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, and faces with six equivalent Mg(6)Mg11Al cuboctahedra. Both Ca(1)-Mg(7) bond lengths are 3.29 Å. There are two shorter (3.21 Å) and two longer (3.23 Å) Ca(1)-Mg(3) bond lengths. All Ca(1)-Mg(5) bond lengths are 3.26 Å. Both Ca(1)-Al(1) bond lengths are 3.19 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), two equivalent Mg(6), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg10Al2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Al(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(7)CaMg11 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.19 Å. Both Mg(1)-Mg(6) bond lengths are 3.25 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Mg(1)-Mg(4) bond lengths. All Mg(1)-Mg(5) bond lengths are 3.16 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(7), four equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Al(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Ca(1)Mg10Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, faces with four equivalent Mg(4)Mg12 cuboctahedra, and faces with six equivalent Mg(6)Mg11Al cuboctahedra. Both Mg(2)-Mg(7) bond lengths are 3.16 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Mg(2)-Mg(4) bond lengths. All Mg(2)-Mg(5) bond lengths are 3.18 Å. In the third Mg site, Mg(3) is bonded to two equivalent Ca(1), two equivalent Mg(3), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and two equivalent Al(1) atoms to form distorted MgCa2Mg8Al2 cuboctahedra that share corners with four equivalent Mg(1)Mg12 cuboctahedra, corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with four equivalent Mg(4)Mg12 cuboctahedra, corners with six equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Ca(1)Mg10Al2 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Al(1)Ca2Mg10 cuboctahedra, and faces with eight equivalent Mg(5)CaMg10Al cuboctahedra. There is one shorter (3.12 Å) and one longer (3.26 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(5) bond lengths are 3.23 Å. Both Mg(3)-Mg(6) bond lengths are 3.18 Å. Both Mg(3)-Mg(7) bond lengths are 3.26 Å. There is one shorter (3.11 Å) and one longer (3.33 Å) Mg(3)-Al(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), two equivalent Mg(6), and two equivalent Mg(7) atoms to form MgMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg10Al2 cuboctahedra, corners with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, corners with four equivalent Al(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(7)CaMg11 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with eight equivalent Mg(5)CaMg10Al cuboctahedra. There is one shorter (3.15 Å) and one longer (3.22 Å) Mg(4)-Mg(4) bond length. Both Mg(4)-Mg(5) bond lengths are 3.18 Å. Both Mg(4)-Mg(6) bond lengths are 3.25 Å. Both Mg(4)-Mg(7) bond lengths are 3.13 Å. In the fifth Mg site, Mg(5) is bonded to one Ca(1), one Mg(1), one Mg(2), one Mg(3), one Mg(4), two equivalent Mg(5), two equivalent Mg(6), two equivalent Mg(7), and one Al(1) atom to form MgCaMg10Al cuboctahedra that share corners with four equivalent Mg(7)CaMg11 cuboctahedra, corners with four equivalent Mg(6)Mg11Al cuboctahedra, corners with ten equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with two equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Mg(7)CaMg11 cuboctahedra, edges with two equivalent Mg(6)Mg11Al cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with two equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, a faceface with one Ca(1)Mg10Al2 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, a faceface with one Al(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, and faces with four equivalent Mg(4)Mg12 cuboctahedra. There is one shorter (3.12 Å) and one longer (3.25 Å) Mg(5)-Mg(5) bond length. There is one shorter (3.19 Å) and one longer (3.25 Å) Mg(5)-Mg(6) bond length. There is one shorter (3.18 Å) and one longer (3.26 Å) Mg(5)-Mg(7) bond length. The Mg(5)-Al(1) bond length is 3.20 Å. In the sixth Mg site, Mg(6) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(7), four equivalent Mg(5), and one Al(1) atom to form distorted MgMg11Al cuboctahedra that share corners with four equivalent Mg(7)CaMg11 cuboctahedra, corners with six equivalent Mg(6)Mg11Al cuboctahedra, corners with eight equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Mg(7)CaMg11 cuboctahedra, edges with two equivalent Mg(1)Mg12 cuboctahedra, edges with two equivalent Al(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Mg(1)Mg12 cuboctahedra, a faceface with one Al(1)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Ca(1)Mg10Al2 cuboctahedra, faces with three equivalent Mg(2)Mg12 cuboctahedra, and faces with four equivalent Mg(5)CaMg10Al cuboctahedra. Both Mg(6)-Mg(7) bond lengths are 3.19 Å. The Mg(6)-Al(1) bond length is 3.19 Å. In the seventh Mg site, Mg(7) is bonded to one Ca(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(6), and four equivalent Mg(5) atoms to form MgCaMg11 cuboctahedra that share corners with four equivalent Mg(6)Mg11Al cuboctahedra, corners with six equivalent Mg(7)CaMg11 cuboctahedra, corners with eight equivalent Mg(5)CaMg10Al cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with two equivalent Mg(6)Mg11Al cuboctahedra, edges with two equivalent Mg(2)Mg12 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(5)CaMg10Al cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, a faceface with one Ca(1)Mg10Al2 cuboctahedra, a faceface with one Mg(2)Mg12 cuboctahedra, faces with two equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with two equivalent Mg(7)CaMg11 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg12 cuboctahedra, faces with three equivalent Al(1)Ca2Mg10 cuboctahedra, and faces with four equivalent Mg(5)CaMg10Al cuboctahedra. Al(1) is bonded to two equivalent Ca(1), two equivalent Mg(6), four equivalent Mg(3), and four equivalent Mg(5) atoms to form distorted AlCa2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg12 cuboctahedra, corners with six equivalent Al(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(4)Mg12 cuboctahedra, edges with two equivalent Ca(1)Mg10Al2 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, edges with four equivalent Mg(6)Mg11Al cuboctahedra, edges with eight equivalent Mg(5)CaMg10Al cuboctahedra, faces with two equivalent Ca(1)Mg10Al2 cuboctahedra, faces with two equivalent Mg(6)Mg11Al cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Al2 cuboctahedra, faces with four equivalent Mg(5)CaMg10Al cuboctahedra, and faces with six equivalent Mg(7)CaMg11 cuboctahedra.

[CIF] data_CaMg14Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.436 _cell_length_b 6.375 _cell_length_c 10.461 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.686 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg14Al _chemical_formula_sum 'Ca1 Mg14 Al1' _cell_volume 372.851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.163 0.832 0.125 1.0 Mg Mg1 1 0.165 0.332 0.625 1.0 Mg Mg2 1 0.168 0.834 0.625 1.0 Mg Mg3 1 0.662 0.336 0.125 1.0 Mg Mg4 1 0.666 0.331 0.625 1.0 Mg Mg5 1 0.662 0.826 0.125 1.0 Mg Mg6 1 0.666 0.836 0.625 1.0 Mg Mg7 1 0.334 0.172 0.379 1.0 Mg Mg8 1 0.334 0.172 0.871 1.0 Mg Mg9 1 0.334 0.662 0.379 1.0 Mg Mg10 1 0.334 0.662 0.871 1.0 Mg Mg11 1 0.837 0.168 0.369 1.0 Mg Mg12 1 0.837 0.168 0.881 1.0 Mg Mg13 1 0.829 0.664 0.383 1.0 Mg Mg14 1 0.829 0.664 0.867 1.0 Al Al15 1 0.181 0.340 0.125 1.0 [/CIF]

Li3TiCPO7

P2_1/m

monoclinic

Li3TiCPO7 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 one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. P(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with six equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and one C(1) atom to form distorted OLi2TiC trigonal pyramids that share corners with three equivalent O(5)Li2TiP tetrahedra, corners with three equivalent O(6)Li3C tetrahedra, a cornercorner with one O(3)Li2TiP trigonal pyramid, corners with four equivalent O(4)Li2TiP trigonal pyramids, and an edgeedge with one O(3)Li2TiP trigonal pyramid. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with four equivalent O(5)Li2TiP tetrahedra, a cornercorner with one O(1)Li2TiC trigonal pyramid, corners with two equivalent O(4)Li2TiP trigonal pyramids, an edgeedge with one O(1)Li2TiC trigonal pyramid, and edges with two equivalent O(4)Li2TiP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with three equivalent O(5)Li2TiP tetrahedra, a cornercorner with one O(3)Li2TiP trigonal pyramid, a cornercorner with one O(4)Li2TiP trigonal pyramid, corners with two equivalent O(1)Li2TiC trigonal pyramids, an edgeedge with one O(3)Li2TiP trigonal pyramid, and an edgeedge with one O(4)Li2TiP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form OLi2TiP tetrahedra that share corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(3)Li2TiP trigonal pyramids, corners with six equivalent O(4)Li2TiP trigonal pyramids, and an edgeedge with one O(6)Li3C tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(3)Li2TiP trigonal pyramids, corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(4)Li2TiP trigonal pyramids, and an edgeedge with one O(5)Li2TiP tetrahedra.

Li3TiCPO7 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 one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-89°. The Li(1)-O(1) bond length is 2.33 Å. The Li(1)-O(3) bond length is 2.21 Å. The Li(1)-O(4) bond length is 2.14 Å. The Li(1)-O(5) bond length is 2.16 Å. The Li(1)-O(6) bond length is 2.17 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(6), and two equivalent O(4) atoms. The Li(2)-O(2) bond length is 1.90 Å. The Li(2)-O(6) bond length is 2.00 Å. Both Li(2)-O(4) bond lengths are 2.14 Å. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. The Ti(1)-O(1) bond length is 2.20 Å. The Ti(1)-O(2) bond length is 2.26 Å. The Ti(1)-O(3) bond length is 2.18 Å. The Ti(1)-O(5) bond length is 2.26 Å. Both Ti(1)-O(4) bond lengths are 2.10 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(6) bond length is 1.29 Å. P(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with six equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-63°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.56 Å. Both P(1)-O(4) bond lengths are 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and one C(1) atom to form distorted OLi2TiC trigonal pyramids that share corners with three equivalent O(5)Li2TiP tetrahedra, corners with three equivalent O(6)Li3C tetrahedra, a cornercorner with one O(3)Li2TiP trigonal pyramid, corners with four equivalent O(4)Li2TiP trigonal pyramids, and an edgeedge with one O(3)Li2TiP trigonal pyramid. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one C(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with four equivalent O(5)Li2TiP tetrahedra, a cornercorner with one O(1)Li2TiC trigonal pyramid, corners with two equivalent O(4)Li2TiP trigonal pyramids, an edgeedge with one O(1)Li2TiC trigonal pyramid, and edges with two equivalent O(4)Li2TiP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), and one P(1) atom to form distorted OLi2TiP trigonal pyramids that share corners with two equivalent O(6)Li3C tetrahedra, corners with three equivalent O(5)Li2TiP tetrahedra, a cornercorner with one O(3)Li2TiP trigonal pyramid, a cornercorner with one O(4)Li2TiP trigonal pyramid, corners with two equivalent O(1)Li2TiC trigonal pyramids, an edgeedge with one O(3)Li2TiP trigonal pyramid, and an edgeedge with one O(4)Li2TiP trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and one P(1) atom to form OLi2TiP tetrahedra that share corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(3)Li2TiP trigonal pyramids, corners with six equivalent O(4)Li2TiP trigonal pyramids, and an edgeedge with one O(6)Li3C tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), and one C(1) atom to form OLi3C tetrahedra that share corners with two equivalent O(3)Li2TiP trigonal pyramids, corners with three equivalent O(1)Li2TiC trigonal pyramids, corners with four equivalent O(4)Li2TiP trigonal pyramids, and an edgeedge with one O(5)Li2TiP tetrahedra.

[CIF] data_Li3TiPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.602 _cell_length_b 4.994 _cell_length_c 8.621 _cell_angle_alpha 83.271 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3TiPCO7 _chemical_formula_sum 'Li6 Ti2 P2 C2 O14' _cell_volume 282.281 _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 0.022 0.734 0.717 1.0 Li Li1 1 0.978 0.266 0.283 1.0 Li Li2 1 0.750 0.794 0.109 1.0 Li Li3 1 0.250 0.206 0.891 1.0 Li Li4 1 0.522 0.266 0.283 1.0 Li Li5 1 0.478 0.734 0.717 1.0 Ti Ti6 1 0.250 0.792 0.320 1.0 Ti Ti7 1 0.750 0.208 0.680 1.0 P P8 1 0.750 0.729 0.412 1.0 P P9 1 0.250 0.271 0.588 1.0 C C10 1 0.250 0.673 0.031 1.0 C C11 1 0.750 0.327 0.969 1.0 O O12 1 0.750 0.510 0.846 1.0 O O13 1 0.250 0.923 0.060 1.0 O O14 1 0.250 0.166 0.427 1.0 O O15 1 0.250 0.490 0.154 1.0 O O16 1 0.433 0.161 0.691 1.0 O O17 1 0.750 0.834 0.573 1.0 O O18 1 0.067 0.161 0.691 1.0 O O19 1 0.567 0.839 0.309 1.0 O O20 1 0.933 0.839 0.309 1.0 O O21 1 0.750 0.414 0.432 1.0 O O22 1 0.250 0.606 0.891 1.0 O O23 1 0.750 0.394 0.109 1.0 O O24 1 0.250 0.586 0.568 1.0 O O25 1 0.750 0.077 0.940 1.0 [/CIF]

MgSi

Cm

monoclinic

MgSi crystallizes in the monoclinic Cm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to one Si(5), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(2), one Si(4), two equivalent Si(5), and two equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(6), one Si(2), one Si(3), one Si(6), two equivalent Si(5), and three equivalent Si(1) atoms. In the fifth Mg site, Mg(5) is bonded to one Si(2), one Si(3), and two equivalent Si(4) atoms to form distorted MgSi4 tetrahedra that share corners with two equivalent Mg(5)Si4 tetrahedra and edges with two equivalent Mg(6)Mg2Si4 tetrahedra. In the sixth Mg site, Mg(6) is bonded to two equivalent Mg(4), one Si(1), one Si(4), and two equivalent Si(3) atoms to form MgMg2Si4 tetrahedra that share edges with two equivalent Mg(6)Mg2Si4 tetrahedra and edges with two equivalent Mg(5)Si4 tetrahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(1), three equivalent Mg(4), and two equivalent Si(6) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(2), one Si(6), and two equivalent Si(5) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(6), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(5), and one Si(3) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(6), and two equivalent Si(2) atoms. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(4), two equivalent Mg(3), one Si(2), one Si(5), and two equivalent Si(1) atoms.

MgSi crystallizes in the monoclinic Cm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. Both Mg(1)-Mg(4) bond lengths are 3.32 Å. Both Mg(1)-Si(1) bond lengths are 2.93 Å. Both Mg(1)-Si(3) bond lengths are 2.83 Å. Both Mg(1)-Si(4) bond lengths are 3.01 Å. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to one Si(5), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. The Mg(2)-Si(5) bond length is 2.92 Å. Both Mg(2)-Si(2) bond lengths are 2.99 Å. Both Mg(2)-Si(3) bond lengths are 3.00 Å. Both Mg(2)-Si(4) bond lengths are 2.83 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(2), one Si(4), two equivalent Si(5), and two equivalent Si(6) atoms. The Mg(3)-Si(2) bond length is 3.13 Å. The Mg(3)-Si(4) bond length is 2.76 Å. Both Mg(3)-Si(5) bond lengths are 2.99 Å. Both Mg(3)-Si(6) bond lengths are 2.81 Å. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(6), one Si(2), one Si(3), one Si(6), two equivalent Si(5), and three equivalent Si(1) atoms. Both Mg(4)-Mg(6) bond lengths are 3.26 Å. The Mg(4)-Si(2) bond length is 3.04 Å. The Mg(4)-Si(3) bond length is 2.87 Å. The Mg(4)-Si(6) bond length is 3.07 Å. Both Mg(4)-Si(5) bond lengths are 2.88 Å. There is one shorter (3.19 Å) and two longer (3.23 Å) Mg(4)-Si(1) bond lengths. In the fifth Mg site, Mg(5) is bonded to one Si(2), one Si(3), and two equivalent Si(4) atoms to form distorted MgSi4 tetrahedra that share corners with two equivalent Mg(5)Si4 tetrahedra and edges with two equivalent Mg(6)Mg2Si4 tetrahedra. The Mg(5)-Si(2) bond length is 2.78 Å. The Mg(5)-Si(3) bond length is 2.70 Å. Both Mg(5)-Si(4) bond lengths are 2.66 Å. In the sixth Mg site, Mg(6) is bonded to two equivalent Mg(4), one Si(1), one Si(4), and two equivalent Si(3) atoms to form MgMg2Si4 tetrahedra that share edges with two equivalent Mg(6)Mg2Si4 tetrahedra and edges with two equivalent Mg(5)Si4 tetrahedra. The Mg(6)-Si(1) bond length is 2.64 Å. The Mg(6)-Si(4) bond length is 2.71 Å. Both Mg(6)-Si(3) bond lengths are 2.62 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(1), three equivalent Mg(4), and two equivalent Si(6) atoms. Both Si(1)-Si(6) bond lengths are 2.40 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(2), one Si(6), and two equivalent Si(5) atoms. The Si(2)-Si(6) bond length is 2.50 Å. Both Si(2)-Si(5) bond lengths are 2.52 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(6), and one Si(4) atom. The Si(3)-Si(4) bond length is 2.34 Å. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(5), and one Si(3) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(6), and two equivalent Si(2) atoms. The Si(5)-Si(6) bond length is 2.57 Å. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(4), two equivalent Mg(3), one Si(2), one Si(5), and two equivalent Si(1) atoms.

[CIF] data_MgSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.065 _cell_length_b 6.065 _cell_length_c 10.028 _cell_angle_alpha 88.038 _cell_angle_beta 88.038 _cell_angle_gamma 38.085 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi _chemical_formula_sum 'Mg6 Si6' _cell_volume 227.365 _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 Mg Mg0 1 0.446 0.446 0.165 1.0 Mg Mg1 1 0.576 0.576 0.833 1.0 Mg Mg2 1 0.900 0.900 0.669 1.0 Mg Mg3 1 0.117 0.117 0.340 1.0 Mg Mg4 1 0.281 0.281 0.878 1.0 Mg Mg5 1 0.736 0.736 0.115 1.0 Si Si6 1 0.839 0.839 0.346 1.0 Si Si7 1 0.172 0.172 0.634 1.0 Si Si8 1 0.098 0.098 0.055 1.0 Si Si9 1 0.923 0.923 0.942 1.0 Si Si10 1 0.565 0.565 0.542 1.0 Si Si11 1 0.349 0.349 0.481 1.0 [/CIF]

BaSiO4

P-1

triclinic

BaSiO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(2) atom.

BaSiO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Ba(1)-O(1) bond length is 2.99 Å. The Ba(1)-O(2) bond length is 3.00 Å. The Ba(1)-O(3) bond length is 2.84 Å. The Ba(1)-O(4) bond length is 2.90 Å. The Ba(1)-O(5) bond length is 2.94 Å. The Ba(1)-O(6) bond length is 2.77 Å. The Ba(1)-O(8) bond length is 2.76 Å. There is one shorter (2.73 Å) and one longer (2.92 Å) Ba(1)-O(7) bond length. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. The Ba(2)-O(2) bond length is 2.79 Å. The Ba(2)-O(3) bond length is 2.70 Å. The Ba(2)-O(4) bond length is 2.77 Å. The Ba(2)-O(5) bond length is 2.87 Å. The Ba(2)-O(6) bond length is 2.94 Å. The Ba(2)-O(7) bond length is 2.99 Å. The Ba(2)-O(8) bond length is 3.03 Å. There is one shorter (2.74 Å) and one longer (3.16 Å) Ba(2)-O(1) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(2) bond length is 1.65 Å. The Si(1)-O(3) bond length is 1.63 Å. The Si(1)-O(4) bond length is 1.64 Å. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Si(2)-O(5) bond length is 1.66 Å. The Si(2)-O(6) bond length is 1.64 Å. The Si(2)-O(7) bond length is 1.64 Å. The Si(2)-O(8) bond length is 1.65 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Si(2) atom.

[CIF] data_BaSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.161 _cell_length_b 7.297 _cell_length_c 7.647 _cell_angle_alpha 89.353 _cell_angle_beta 89.586 _cell_angle_gamma 88.280 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSiO4 _chemical_formula_sum 'Ba4 Si4 O16' _cell_volume 399.376 _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 0.572 0.791 0.209 1.0 Ba Ba1 1 0.428 0.209 0.791 1.0 Ba Ba2 1 0.891 0.733 0.708 1.0 Ba Ba3 1 0.109 0.267 0.292 1.0 Si Si4 1 0.073 0.754 0.206 1.0 Si Si5 1 0.927 0.246 0.794 1.0 Si Si6 1 0.387 0.727 0.707 1.0 Si Si7 1 0.613 0.273 0.293 1.0 O O8 1 0.939 0.666 0.359 1.0 O O9 1 0.061 0.334 0.641 1.0 O O10 1 0.219 0.594 0.134 1.0 O O11 1 0.781 0.406 0.866 1.0 O O12 1 0.202 0.907 0.298 1.0 O O13 1 0.798 0.093 0.702 1.0 O O14 1 0.937 0.838 0.052 1.0 O O15 1 0.063 0.162 0.948 1.0 O O16 1 0.244 0.895 0.638 1.0 O O17 1 0.756 0.105 0.362 1.0 O O18 1 0.528 0.662 0.549 1.0 O O19 1 0.472 0.338 0.451 1.0 O O20 1 0.512 0.820 0.858 1.0 O O21 1 0.488 0.180 0.142 1.0 O O22 1 0.268 0.558 0.794 1.0 O O23 1 0.732 0.442 0.206 1.0 [/CIF]

LiMg6Hf

Amm2

orthorhombic

LiMg6Hf crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(3); four Mg(1,1,1); four Mg(2,2); and two equivalent Hf(1) atoms to form LiHf2Mg10 cuboctahedra that share corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with six equivalent Li(1)Hf2Mg10 cuboctahedra; corners with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; edges with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Mg(4)Hf2Mg10 cuboctahedra. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with ten Mg(1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Li2Mg10 cuboctahedra; corners with ten Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(3)Li2Mg10 cuboctahedra; edges with four equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Hf(1)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(1,1)Li2Hf2Mg8 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Li2Mg10 cuboctahedra; corners with ten Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(3)Li2Mg10 cuboctahedra; edges with four equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Hf(1)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(1,1)Li2Hf2Mg8 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Li(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(2,2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with six equivalent Mg(3)Li2Mg10 cuboctahedra; corners with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Hf(1)Li2Mg10 cuboctahedra. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(3); four Mg(1,1); four Mg(2,2); and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Li2Mg10 cuboctahedra; corners with six equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(3)Li2Mg10 cuboctahedra; edges with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Hf(1)Li2Mg10 cuboctahedra; edges with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Li(1)Hf2Mg10 cuboctahedra. In the sixth Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with ten Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra. In the seventh Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with ten Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra. Hf(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1,1); and four Mg(2,2) atoms to form HfLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with six equivalent Hf(1)Li2Mg10 cuboctahedra; corners with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Mg(3)Li2Mg10 cuboctahedra.

LiMg6Hf crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(3); four Mg(1,1,1); four Mg(2,2); and two equivalent Hf(1) atoms to form LiHf2Mg10 cuboctahedra that share corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with six equivalent Li(1)Hf2Mg10 cuboctahedra; corners with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; edges with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Mg(4)Hf2Mg10 cuboctahedra. Both Li(1)-Mg(3) bond lengths are 3.12 Å. There are two shorter (3.12 Å) and two longer (3.23 Å) Li(1)-Mg(1,1,1) bond lengths. All Li(1)-Mg(2,2) bond lengths are 3.11 Å. Both Li(1)-Hf(1) bond lengths are 3.23 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with ten Mg(1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra. There is one shorter (3.16 Å) and one longer (3.30 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.11 Å. Both Mg(1)-Mg(3) bond lengths are 3.15 Å. Both Mg(1)-Mg(4) bond lengths are 3.12 Å. There is one shorter (3.16 Å) and one longer (3.19 Å) Mg(1)-Hf(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Li2Mg10 cuboctahedra; corners with ten Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(3)Li2Mg10 cuboctahedra; edges with four equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Hf(1)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(1,1)Li2Hf2Mg8 cuboctahedra. There is one shorter (3.22 Å) and one longer (3.24 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.15 Å) and one longer (3.21 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.13 Å) and one longer (3.22 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Hf(1) bond lengths are 3.11 Å. In the third Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with four equivalent Mg(3)Li2Mg10 cuboctahedra; corners with ten Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(3)Li2Mg10 cuboctahedra; edges with four equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Hf(1)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(1,1)Li2Hf2Mg8 cuboctahedra. Both Mg(2)-Mg(1) bond lengths are 3.11 Å. There is one shorter (3.15 Å) and one longer (3.21 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.13 Å) and one longer (3.22 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Hf(1) bond lengths are 3.11 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Li(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(2,2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with six equivalent Mg(3)Li2Mg10 cuboctahedra; corners with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with four equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Hf(1)Li2Mg10 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.23 Å. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(3); four Mg(1,1); four Mg(2,2); and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Li2Mg10 cuboctahedra; corners with six equivalent Mg(4)Hf2Mg10 cuboctahedra; corners with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Mg(3)Li2Mg10 cuboctahedra; edges with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Hf(1)Li2Mg10 cuboctahedra; edges with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Li(1)Hf2Mg10 cuboctahedra. All Mg(4)-Mg(1,1) bond lengths are 3.12 Å. Both Mg(4)-Hf(1) bond lengths are 3.10 Å. In the sixth Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with ten Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra. There is one shorter (3.16 Å) and one longer (3.30 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.11 Å. Both Mg(1)-Mg(3) bond lengths are 3.15 Å. There is one shorter (3.16 Å) and one longer (3.19 Å) Mg(1)-Hf(1) bond length. In the seventh Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms to form distorted MgLi2Hf2Mg8 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with four equivalent Hf(1)Li2Mg10 cuboctahedra; corners with ten Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with two equivalent Mg(1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Hf(1)Li2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(2)Li2Hf2Mg8 cuboctahedra; edges with four equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(3)Li2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1)Li2Hf2Mg8 cuboctahedra; and faces with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.11 Å. Both Mg(1)-Mg(3) bond lengths are 3.15 Å. There is one shorter (3.16 Å) and one longer (3.19 Å) Mg(1)-Hf(1) bond length. Hf(1) is bonded to two equivalent Li(1); two equivalent Mg(4); four Mg(1,1,1); and four Mg(2,2) atoms to form HfLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Hf2Mg10 cuboctahedra; corners with six equivalent Hf(1)Li2Mg10 cuboctahedra; corners with eight Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with two equivalent Li(1)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra; edges with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; edges with eight Mg(2,2)Li2Hf2Mg8 cuboctahedra; faces with two equivalent Li(1)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra; faces with two equivalent Hf(1)Li2Mg10 cuboctahedra; faces with four Mg(1,1,1)Li2Hf2Mg8 cuboctahedra; faces with four Mg(2,2)Li2Hf2Mg8 cuboctahedra; and faces with six equivalent Mg(3)Li2Mg10 cuboctahedra.

[CIF] data_LiHfMg6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.035 _cell_length_b 6.355 _cell_length_c 6.355 _cell_angle_alpha 118.988 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfMg6 _chemical_formula_sum 'Li1 Hf1 Mg6' _cell_volume 177.871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.665 0.335 1.0 Li Li1 1 0.500 0.164 0.836 1.0 Mg Mg2 1 0.500 0.163 0.326 1.0 Mg Mg3 1 0.500 0.674 0.837 1.0 Mg Mg4 1 0.000 0.336 0.165 1.0 Mg Mg5 1 0.000 0.835 0.664 1.0 Mg Mg6 1 0.000 0.332 0.668 1.0 Mg Mg7 1 0.000 0.831 0.169 1.0 [/CIF]

Li2YCPO7

P2_1/m

monoclinic

Li2YCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Y(1) is bonded to one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent Y(1)O7 pentagonal bipyramids, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Y(1)O7 pentagonal bipyramids and an edgeedge with one Y(1)O7 pentagonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Y(1), and one C(1) atom to form distorted edge-sharing OLi2YC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Y(1), and one C(1) atom to form distorted edge-sharing OLi2YC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Y(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Y(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Y(1), and one P(1) atom.

Li2YCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(2) bond length is 2.29 Å. The Li(1)-O(3) bond length is 2.45 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.57 Å. Y(1) is bonded to one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent Y(1)O7 pentagonal bipyramids, corners with three equivalent P(1)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The Y(1)-O(2) bond length is 2.39 Å. The Y(1)-O(3) bond length is 2.28 Å. The Y(1)-O(6) bond length is 2.33 Å. Both Y(1)-O(4) bond lengths are 2.23 Å. There is one shorter (2.49 Å) and one longer (2.54 Å) Y(1)-O(5) bond length. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.32 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Y(1)O7 pentagonal bipyramids and an edgeedge with one Y(1)O7 pentagonal bipyramid. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.55 Å. Both P(1)-O(4) bond lengths are 1.54 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Y(1), and one C(1) atom to form distorted edge-sharing OLi2YC trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Y(1), and one C(1) atom to form distorted edge-sharing OLi2YC trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Y(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Y(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Y(1), and one P(1) atom.

[CIF] data_Li2YPCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.806 _cell_length_b 4.915 _cell_length_c 9.086 _cell_angle_alpha 86.908 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2YPCO7 _chemical_formula_sum 'Li4 Y2 P2 C2 O14' _cell_volume 303.542 _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 0.521 0.799 0.798 1.0 Li Li1 1 0.979 0.799 0.798 1.0 Li Li2 1 0.479 0.201 0.202 1.0 Li Li3 1 0.021 0.201 0.202 1.0 Y Y4 1 0.250 0.255 0.637 1.0 Y Y5 1 0.750 0.745 0.363 1.0 P P6 1 0.750 0.276 0.593 1.0 P P7 1 0.250 0.724 0.407 1.0 C C8 1 0.250 0.260 0.940 1.0 C C9 1 0.750 0.740 0.060 1.0 O O10 1 0.750 0.724 0.920 1.0 O O11 1 0.250 0.026 0.877 1.0 O O12 1 0.250 0.479 0.850 1.0 O O13 1 0.934 0.139 0.662 1.0 O O14 1 0.566 0.139 0.662 1.0 O O15 1 0.250 0.755 0.580 1.0 O O16 1 0.750 0.589 0.609 1.0 O O17 1 0.250 0.411 0.391 1.0 O O18 1 0.750 0.245 0.420 1.0 O O19 1 0.434 0.861 0.338 1.0 O O20 1 0.066 0.861 0.338 1.0 O O21 1 0.750 0.521 0.150 1.0 O O22 1 0.750 0.974 0.123 1.0 O O23 1 0.250 0.276 0.080 1.0 [/CIF]

Mg6MnSi

Amm2

orthorhombic

Mg6MnSi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mn(1), and two equivalent Si(1) atoms to form distorted MgMg8Mn2Si2 cuboctahedra that share corners with four equivalent Mn(1)Mg10Si2 cuboctahedra, corners with four equivalent Si(1)Mg10Mn2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mn(1)Mg10Si2 cuboctahedra, edges with two equivalent Si(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Si2 cuboctahedra, edges with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mn(1), and two equivalent Si(1) atoms to form distorted MgMg8Mn2Si2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Mn2 cuboctahedra, corners with four equivalent Mg(4)Mg10Si2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Si2 cuboctahedra, edges with two equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Mn(1)Mg10Si2 cuboctahedra, edges with four equivalent Si(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mn(1) atoms to form distorted MgMg10Mn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Si2 cuboctahedra, corners with six equivalent Mg(3)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(4)Mg10Si2 cuboctahedra, edges with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Mn(1)Mg10Si2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Si(1)Mg10Mn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Mn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Si(1)Mg10Mn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Mn(1)Mg10Si2 cuboctahedra. Mn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms to form MnMg10Si2 cuboctahedra that share corners with four equivalent Si(1)Mg10Mn2 cuboctahedra, corners with six equivalent Mn(1)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Si(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Si2 cuboctahedra. Si(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mn(1) atoms to form SiMg10Mn2 cuboctahedra that share corners with four equivalent Mn(1)Mg10Si2 cuboctahedra, corners with six equivalent Si(1)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mn(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(4)Mg10Si2 cuboctahedra, edges with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Mn2 cuboctahedra.

Mg6MnSi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mn(1), and two equivalent Si(1) atoms to form distorted MgMg8Mn2Si2 cuboctahedra that share corners with four equivalent Mn(1)Mg10Si2 cuboctahedra, corners with four equivalent Si(1)Mg10Mn2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mn(1)Mg10Si2 cuboctahedra, edges with two equivalent Si(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Si2 cuboctahedra, edges with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra. There is one shorter (3.05 Å) and one longer (3.07 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.04 Å. Both Mg(1)-Mg(3) bond lengths are 3.03 Å. Both Mg(1)-Mg(4) bond lengths are 3.03 Å. There is one shorter (3.05 Å) and one longer (3.09 Å) Mg(1)-Mn(1) bond length. There is one shorter (3.06 Å) and one longer (3.09 Å) Mg(1)-Si(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mn(1), and two equivalent Si(1) atoms to form distorted MgMg8Mn2Si2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Mn2 cuboctahedra, corners with four equivalent Mg(4)Mg10Si2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Si2 cuboctahedra, edges with two equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Mn(1)Mg10Si2 cuboctahedra, edges with four equivalent Si(1)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra. There is one shorter (3.03 Å) and one longer (3.09 Å) Mg(2)-Mg(2) bond length. There is one shorter (2.99 Å) and one longer (3.15 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.02 Å) and one longer (3.12 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Mn(1) bond lengths are 3.00 Å. Both Mg(2)-Si(1) bond lengths are 3.02 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mn(1) atoms to form distorted MgMg10Mn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Si2 cuboctahedra, corners with six equivalent Mg(3)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(4)Mg10Si2 cuboctahedra, edges with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Mn(1)Mg10Si2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Si(1)Mg10Mn2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.06 Å. Both Mg(3)-Mn(1) bond lengths are 2.98 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Mn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, edges with four equivalent Si(1)Mg10Mn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Mn(1)Mg10Si2 cuboctahedra. Both Mg(4)-Si(1) bond lengths are 2.98 Å. Mn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms to form MnMg10Si2 cuboctahedra that share corners with four equivalent Si(1)Mg10Mn2 cuboctahedra, corners with six equivalent Mn(1)Mg10Si2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Si(1)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Mn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(3)Mg10Mn2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Si2 cuboctahedra. Both Mn(1)-Si(1) bond lengths are 3.06 Å. Si(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mn(1) atoms to form SiMg10Mn2 cuboctahedra that share corners with four equivalent Mn(1)Mg10Si2 cuboctahedra, corners with six equivalent Si(1)Mg10Mn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with two equivalent Mn(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(4)Mg10Si2 cuboctahedra, edges with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, faces with two equivalent Mg(4)Mg10Si2 cuboctahedra, faces with two equivalent Mn(1)Mg10Si2 cuboctahedra, faces with two equivalent Si(1)Mg10Mn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Mn2Si2 cuboctahedra, faces with four equivalent Mg(2)Mg8Mn2Si2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Mn2 cuboctahedra.

[CIF] data_Mg6MnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.879 _cell_length_b 6.118 _cell_length_c 6.145 _cell_angle_alpha 119.859 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6MnSi _chemical_formula_sum 'Mg6 Mn1 Si1' _cell_volume 159.066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.665 0.833 1.0 Mg Mg1 1 0.500 0.168 0.833 1.0 Mg Mg2 1 0.000 0.839 0.172 1.0 Mg Mg3 1 0.000 0.333 0.172 1.0 Mg Mg4 1 0.000 0.328 0.657 1.0 Mg Mg5 1 0.000 0.830 0.660 1.0 Mn Mn6 1 0.500 0.168 0.336 1.0 Si Si7 1 0.500 0.668 0.337 1.0 [/CIF]

AuSb3

P4/mmm

tetragonal

AuSb3 crystallizes in the tetragonal P4/mmm space group. Au(1) is bonded in a distorted linear geometry to two equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Au(1) and one Sb(2) atom. In the second Sb site, Sb(2) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedra are not tilted.

AuSb3 crystallizes in the tetragonal P4/mmm space group. Au(1) is bonded in a distorted linear geometry to two equivalent Sb(1) atoms. Both Au(1)-Sb(1) bond lengths are 2.73 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to one Au(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 3.18 Å. In the second Sb site, Sb(2) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedra are not tilted. All Sb(2)-Sb(2) bond lengths are 3.06 Å.

[CIF] data_Sb3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.063 _cell_length_b 3.063 _cell_length_c 11.815 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb3Au _chemical_formula_sum 'Sb3 Au1' _cell_volume 110.863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.231 1.0 Sb Sb1 1 0.000 0.000 0.500 1.0 Sb Sb2 1 0.000 0.000 0.769 1.0 Au Au3 1 0.000 0.000 0.000 1.0 [/CIF]

V5Fe3O16

P2

monoclinic

V5Fe3O16 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent V(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third V site, V(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(5)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent V(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2), one V(5), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(2), one V(5), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(2), one V(4), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(3), one V(5), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one V(4), one Fe(1), and one Fe(3) atom.

V5Fe3O16 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent V(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Both V(1)-O(2) bond lengths are 2.11 Å. Both V(1)-O(4) bond lengths are 1.96 Å. Both V(1)-O(5) bond lengths are 1.86 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. Both V(2)-O(1) bond lengths are 2.07 Å. Both V(2)-O(3) bond lengths are 1.89 Å. Both V(2)-O(6) bond lengths are 1.80 Å. In the third V site, V(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Both V(3)-O(4) bond lengths are 1.87 Å. Both V(3)-O(5) bond lengths are 1.95 Å. Both V(3)-O(7) bond lengths are 2.08 Å. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Both V(4)-O(2) bond lengths are 1.79 Å. Both V(4)-O(6) bond lengths are 2.15 Å. Both V(4)-O(8) bond lengths are 1.85 Å. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. Both V(5)-O(1) bond lengths are 1.89 Å. Both V(5)-O(3) bond lengths are 2.05 Å. Both V(5)-O(7) bond lengths are 1.82 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. Both Fe(1)-O(3) bond lengths are 1.99 Å. Both Fe(1)-O(6) bond lengths are 2.03 Å. Both Fe(1)-O(8) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(5)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. Both Fe(2)-O(1) bond lengths are 1.97 Å. Both Fe(2)-O(5) bond lengths are 2.09 Å. Both Fe(2)-O(7) bond lengths are 2.03 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent V(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Both Fe(3)-O(2) bond lengths are 2.03 Å. Both Fe(3)-O(4) bond lengths are 2.07 Å. Both Fe(3)-O(8) bond lengths are 2.01 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2), one V(5), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Fe(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(2), one V(5), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(2), one V(4), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(3), one V(5), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one V(4), one Fe(1), and one Fe(3) atom.

[CIF] data_V5Fe3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.108 _cell_length_b 4.529 _cell_length_c 4.931 _cell_angle_alpha 89.549 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5Fe3O16 _chemical_formula_sum 'V5 Fe3 O16' _cell_volume 248.055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.414 0.500 0.500 1.0 V V1 1 0.916 0.500 0.500 1.0 V V2 1 0.335 0.000 0.000 1.0 V V3 1 0.661 0.000 0.500 1.0 V V4 1 0.085 0.500 0.000 1.0 Fe Fe5 1 0.834 0.000 0.000 1.0 Fe Fe6 1 0.166 0.000 0.500 1.0 Fe Fe7 1 0.580 0.500 0.000 1.0 O O8 1 0.057 0.278 0.684 1.0 O O9 1 0.562 0.262 0.655 1.0 O O10 1 0.945 0.280 0.183 1.0 O O11 1 0.437 0.272 0.167 1.0 O O12 1 0.312 0.226 0.666 1.0 O O13 1 0.813 0.240 0.653 1.0 O O14 1 0.188 0.235 0.151 1.0 O O15 1 0.692 0.214 0.187 1.0 O O16 1 0.312 0.774 0.334 1.0 O O17 1 0.813 0.760 0.347 1.0 O O18 1 0.188 0.765 0.849 1.0 O O19 1 0.692 0.786 0.813 1.0 O O20 1 0.057 0.722 0.316 1.0 O O21 1 0.562 0.738 0.345 1.0 O O22 1 0.437 0.728 0.833 1.0 O O23 1 0.945 0.720 0.817 1.0 [/CIF]

CePdIn2

Cmcm

orthorhombic

CePdIn2 crystallizes in the orthorhombic Cmcm space group. Ce(1) is bonded in a 1-coordinate geometry to three equivalent Pd(1) and ten equivalent In(1) atoms. Pd(1) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent In(1) atoms. In(1) is bonded in a 10-coordinate geometry to five equivalent Ce(1), three equivalent Pd(1), and two equivalent In(1) atoms.

CePdIn2 crystallizes in the orthorhombic Cmcm space group. Ce(1) is bonded in a 1-coordinate geometry to three equivalent Pd(1) and ten equivalent In(1) atoms. There is one shorter (3.02 Å) and two longer (3.28 Å) Ce(1)-Pd(1) bond lengths. There are a spread of Ce(1)-In(1) bond distances ranging from 3.31-3.61 Å. Pd(1) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent In(1) atoms. There are two shorter (2.82 Å) and four longer (2.87 Å) Pd(1)-In(1) bond lengths. In(1) is bonded in a 10-coordinate geometry to five equivalent Ce(1), three equivalent Pd(1), and two equivalent In(1) atoms. There is one shorter (3.00 Å) and one longer (3.02 Å) In(1)-In(1) bond length.

[CIF] data_CeIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.810 _cell_length_b 5.810 _cell_length_c 7.538 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 132.569 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeIn2Pd _chemical_formula_sum 'Ce2 In4 Pd2' _cell_volume 187.392 _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 0.080 0.920 0.250 1.0 Ce Ce1 1 0.920 0.080 0.750 1.0 In In2 1 0.363 0.637 0.050 1.0 In In3 1 0.637 0.363 0.550 1.0 In In4 1 0.637 0.363 0.950 1.0 In In5 1 0.363 0.637 0.450 1.0 Pd Pd6 1 0.795 0.205 0.250 1.0 Pd Pd7 1 0.205 0.795 0.750 1.0 [/CIF]

Cu11Al2B13

P-43m

cubic

Cu11Al2B13 crystallizes in the cubic P-43m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Cu(2), one B(1), two equivalent B(2), and four equivalent B(4) atoms. In the second Cu site, Cu(2) is bonded in a 13-coordinate geometry to three equivalent Cu(1), three equivalent Cu(3), three equivalent Al(1), one B(3), and three equivalent B(4) atoms. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one Cu(3), two equivalent Cu(2), and two equivalent Al(1) atoms. Al(1) is bonded to three equivalent Cu(2), three equivalent Cu(3), and one B(1) atom to form distorted AlCu6B trigonal pyramids that share corners with three equivalent B(3)CuB6 hexagonal pyramids and faces with three equivalent Al(1)Cu6B trigonal pyramids. There are four inequivalent B sites. In the first B site, B(3) is bonded to one Cu(2), three equivalent B(2), and three equivalent B(4) atoms to form distorted BCuB6 hexagonal pyramids that share corners with three equivalent B(3)CuB6 hexagonal pyramids and corners with three equivalent Al(1)Cu6B trigonal pyramids. In the second B site, B(4) is bonded in a 9-coordinate geometry to one Cu(2), four equivalent Cu(1), one B(1), one B(3), and two equivalent B(2) atoms. In the third B site, B(1) is bonded in a 7-coordinate geometry to three equivalent Cu(1), one Al(1), and three equivalent B(4) atoms. In the fourth B site, B(2) is bonded in a 10-coordinate geometry to four equivalent Cu(1), two equivalent B(3), and four equivalent B(4) atoms.

Cu11Al2B13 crystallizes in the cubic P-43m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Cu(2), one B(1), two equivalent B(2), and four equivalent B(4) atoms. The Cu(1)-Cu(2) bond length is 2.52 Å. The Cu(1)-B(1) bond length is 2.08 Å. There is one shorter (2.24 Å) and one longer (2.65 Å) Cu(1)-B(2) bond length. There are two shorter (2.19 Å) and two longer (2.65 Å) Cu(1)-B(4) bond lengths. In the second Cu site, Cu(2) is bonded in a 13-coordinate geometry to three equivalent Cu(1), three equivalent Cu(3), three equivalent Al(1), one B(3), and three equivalent B(4) atoms. All Cu(2)-Cu(3) bond lengths are 2.61 Å. All Cu(2)-Al(1) bond lengths are 2.75 Å. The Cu(2)-B(3) bond length is 2.18 Å. All Cu(2)-B(4) bond lengths are 2.38 Å. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one Cu(3), two equivalent Cu(2), and two equivalent Al(1) atoms. The Cu(3)-Cu(3) bond length is 2.23 Å. Both Cu(3)-Al(1) bond lengths are 2.33 Å. Al(1) is bonded to three equivalent Cu(2), three equivalent Cu(3), and one B(1) atom to form distorted AlCu6B trigonal pyramids that share corners with three equivalent B(3)CuB6 hexagonal pyramids and faces with three equivalent Al(1)Cu6B trigonal pyramids. The Al(1)-B(1) bond length is 2.11 Å. There are four inequivalent B sites. In the first B site, B(3) is bonded to one Cu(2), three equivalent B(2), and three equivalent B(4) atoms to form distorted BCuB6 hexagonal pyramids that share corners with three equivalent B(3)CuB6 hexagonal pyramids and corners with three equivalent Al(1)Cu6B trigonal pyramids. All B(3)-B(2) bond lengths are 1.88 Å. All B(3)-B(4) bond lengths are 1.75 Å. In the second B site, B(4) is bonded in a 9-coordinate geometry to one Cu(2), four equivalent Cu(1), one B(1), one B(3), and two equivalent B(2) atoms. The B(4)-B(1) bond length is 1.82 Å. Both B(4)-B(2) bond lengths are 2.05 Å. In the third B site, B(1) is bonded in a 7-coordinate geometry to three equivalent Cu(1), one Al(1), and three equivalent B(4) atoms. In the fourth B site, B(2) is bonded in a 10-coordinate geometry to four equivalent Cu(1), two equivalent B(3), and four equivalent B(4) atoms.

[CIF] data_Al2Cu11B13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.926 _cell_length_b 7.926 _cell_length_c 7.926 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Cu11B13 _chemical_formula_sum 'Al4 Cu22 B26' _cell_volume 497.904 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.619 0.619 0.619 1.0 Al Al1 1 0.381 0.381 0.619 1.0 Al Al2 1 0.381 0.619 0.381 1.0 Al Al3 1 0.619 0.381 0.381 1.0 Cu Cu4 1 0.148 0.148 0.536 1.0 Cu Cu5 1 0.852 0.852 0.536 1.0 Cu Cu6 1 0.852 0.148 0.464 1.0 Cu Cu7 1 0.536 0.148 0.148 1.0 Cu Cu8 1 0.148 0.852 0.464 1.0 Cu Cu9 1 0.536 0.852 0.852 1.0 Cu Cu10 1 0.464 0.852 0.148 1.0 Cu Cu11 1 0.464 0.148 0.852 1.0 Cu Cu12 1 0.148 0.536 0.148 1.0 Cu Cu13 1 0.148 0.464 0.852 1.0 Cu Cu14 1 0.852 0.464 0.148 1.0 Cu Cu15 1 0.852 0.536 0.852 1.0 Cu Cu16 1 0.294 0.294 0.294 1.0 Cu Cu17 1 0.706 0.706 0.294 1.0 Cu Cu18 1 0.706 0.294 0.706 1.0 Cu Cu19 1 0.294 0.706 0.706 1.0 Cu Cu20 1 0.141 0.500 0.500 1.0 Cu Cu21 1 0.859 0.500 0.500 1.0 Cu Cu22 1 0.500 0.141 0.500 1.0 Cu Cu23 1 0.500 0.859 0.500 1.0 Cu Cu24 1 0.500 0.500 0.141 1.0 Cu Cu25 1 0.500 0.500 0.859 1.0 B B26 1 0.773 0.773 0.773 1.0 B B27 1 0.227 0.227 0.773 1.0 B B28 1 0.227 0.773 0.227 1.0 B B29 1 0.773 0.227 0.227 1.0 B B30 1 0.275 0.000 0.000 1.0 B B31 1 0.725 0.000 0.000 1.0 B B32 1 0.000 0.275 0.000 1.0 B B33 1 0.000 0.725 0.000 1.0 B B34 1 0.000 0.000 0.275 1.0 B B35 1 0.000 0.000 0.725 1.0 B B36 1 0.135 0.135 0.135 1.0 B B37 1 0.865 0.865 0.135 1.0 B B38 1 0.865 0.135 0.865 1.0 B B39 1 0.135 0.865 0.865 1.0 B B40 1 0.258 0.258 0.999 1.0 B B41 1 0.742 0.742 0.999 1.0 B B42 1 0.742 0.258 0.001 1.0 B B43 1 0.999 0.258 0.258 1.0 B B44 1 0.258 0.742 0.001 1.0 B B45 1 0.999 0.742 0.742 1.0 B B46 1 0.001 0.742 0.258 1.0 B B47 1 0.001 0.258 0.742 1.0 B B48 1 0.258 0.999 0.258 1.0 B B49 1 0.258 0.001 0.742 1.0 B B50 1 0.742 0.001 0.258 1.0 B B51 1 0.742 0.999 0.742 1.0 [/CIF]

Pr2ZnIn

Fm-3m

cubic

Pr2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. Pr(1) is bonded in a body-centered cubic geometry to four equivalent Zn(1) and four equivalent In(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Pr(1) atoms. In(1) is bonded in a body-centered cubic geometry to eight equivalent Pr(1) atoms.

Pr2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. Pr(1) is bonded in a body-centered cubic geometry to four equivalent Zn(1) and four equivalent In(1) atoms. All Pr(1)-Zn(1) bond lengths are 3.49 Å. All Pr(1)-In(1) bond lengths are 3.49 Å. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Pr(1) atoms. In(1) is bonded in a body-centered cubic geometry to eight equivalent Pr(1) atoms.

[CIF] data_Pr2ZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.701 _cell_length_b 5.701 _cell_length_c 5.701 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2ZnIn _chemical_formula_sum 'Pr2 Zn1 In1' _cell_volume 130.989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.250 0.250 0.250 1.0 Pr Pr1 1 0.750 0.750 0.750 1.0 Zn Zn2 1 0.000 0.000 0.000 1.0 In In3 1 0.500 0.500 0.500 1.0 [/CIF]

Tb2(IrSi)3

P1

triclinic

Tb2(IrSi)3 crystallizes in the triclinic P1 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent Ir(2) and four equivalent Si(2) atoms. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to four equivalent Ir(1) and four equivalent Si(1) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Tb(2) and four equivalent Si(3) atoms. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to four equivalent Tb(1) and two equivalent Si(3) atoms. In the third Ir site, Ir(3) is bonded in a distorted body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Tb(2), four equivalent Ir(3), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), four equivalent Ir(3), and one Si(1) atom. In the third Si site, Si(3) is bonded in a distorted square co-planar geometry to two equivalent Ir(2) and four equivalent Ir(1) atoms.

Tb2(IrSi)3 crystallizes in the triclinic P1 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent Ir(2) and four equivalent Si(2) atoms. There are a spread of Tb(1)-Ir(2) bond distances ranging from 2.99-3.04 Å. There are a spread of Tb(1)-Si(2) bond distances ranging from 3.06-3.14 Å. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to four equivalent Ir(1) and four equivalent Si(1) atoms. There are a spread of Tb(2)-Ir(1) bond distances ranging from 3.03-3.05 Å. There are a spread of Tb(2)-Si(1) bond distances ranging from 3.05-3.13 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Tb(2) and four equivalent Si(3) atoms. There are a spread of Ir(1)-Si(3) bond distances ranging from 2.42-2.86 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to four equivalent Tb(1) and two equivalent Si(3) atoms. There is one shorter (2.40 Å) and one longer (2.41 Å) Ir(2)-Si(3) bond length. In the third Ir site, Ir(3) is bonded in a distorted body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are a spread of Ir(3)-Si(1) bond distances ranging from 2.58-2.63 Å. There are two shorter (2.56 Å) and two longer (2.66 Å) Ir(3)-Si(2) bond lengths. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Tb(2), four equivalent Ir(3), and one Si(2) atom. The Si(1)-Si(2) bond length is 2.57 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), four equivalent Ir(3), and one Si(1) atom. In the third Si site, Si(3) is bonded in a distorted square co-planar geometry to two equivalent Ir(2) and four equivalent Ir(1) atoms.

[CIF] data_Tb2(SiIr)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.942 _cell_length_b 3.457 _cell_length_c 22.067 _cell_angle_alpha 51.186 _cell_angle_beta 60.860 _cell_angle_gamma 90.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2(SiIr)3 _chemical_formula_sum 'Tb2 Si3 Ir3' _cell_volume 136.518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.539 0.490 0.752 1.0 Tb Tb1 1 0.452 0.507 0.248 1.0 Si Si2 1 0.356 0.384 0.404 1.0 Si Si3 1 0.638 0.616 0.596 1.0 Si Si4 1 0.484 0.497 0.001 1.0 Ir Ir5 1 0.498 0.610 0.098 1.0 Ir Ir6 1 0.513 0.396 0.901 1.0 Ir Ir7 1 0.520 0.499 0.500 1.0 [/CIF]

VCo3(PO4)4

Pm

monoclinic

VCo3(PO4)4 crystallizes in the monoclinic Pm space group. V(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted CoO6 octahedra that share corners with four equivalent Co(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Co site, Co(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third Co site, Co(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one Co(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one Co(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom.

VCo3(PO4)4 crystallizes in the monoclinic Pm space group. V(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The V(1)-O(1) bond length is 1.84 Å. The V(1)-O(9) bond length is 1.88 Å. Both V(1)-O(11) bond lengths are 2.07 Å. Both V(1)-O(5) bond lengths are 2.03 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted CoO6 octahedra that share corners with four equivalent Co(3)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Co(1)-O(12) bond length is 1.84 Å. The Co(1)-O(4) bond length is 1.85 Å. Both Co(1)-O(2) bond lengths are 2.13 Å. Both Co(1)-O(8) bond lengths are 2.19 Å. In the second Co site, Co(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with four equivalent V(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The Co(2)-O(3) bond length is 1.97 Å. The Co(2)-O(7) bond length is 2.00 Å. Both Co(2)-O(11) bond lengths are 2.18 Å. Both Co(2)-O(5) bond lengths are 2.16 Å. In the third Co site, Co(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Co(3)-O(10) bond length is 1.97 Å. The Co(3)-O(6) bond length is 1.99 Å. Both Co(3)-O(2) bond lengths are 2.18 Å. Both Co(3)-O(8) bond lengths are 1.99 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. The P(1)-O(1) bond length is 1.59 Å. The P(1)-O(10) bond length is 1.52 Å. Both P(1)-O(2) bond lengths are 1.56 Å. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.55 Å. Both P(2)-O(5) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. The P(3)-O(4) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.51 Å. Both P(3)-O(8) bond lengths are 1.59 Å. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The P(4)-O(12) bond length is 1.56 Å. The P(4)-O(3) bond length is 1.51 Å. Both P(4)-O(11) bond lengths are 1.58 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one Co(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one Co(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom.

[CIF] data_VCo3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.861 _cell_length_b 9.863 _cell_length_c 5.913 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.407 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo3(PO4)4 _chemical_formula_sum 'V1 Co3 P4 O16' _cell_volume 283.384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.977 0.272 0.250 1.0 Co Co1 1 0.031 0.724 0.750 1.0 Co Co2 1 0.466 0.231 0.750 1.0 Co Co3 1 0.554 0.774 0.250 1.0 P P4 1 0.092 0.598 0.250 1.0 P P5 1 0.392 0.097 0.250 1.0 P P6 1 0.584 0.902 0.750 1.0 P P7 1 0.927 0.404 0.750 1.0 O O8 1 0.151 0.440 0.250 1.0 O O9 1 0.246 0.665 0.047 1.0 O O10 1 0.246 0.665 0.453 1.0 O O11 1 0.236 0.392 0.750 1.0 O O12 1 0.271 0.873 0.750 1.0 O O13 1 0.241 0.171 0.050 1.0 O O14 1 0.241 0.171 0.450 1.0 O O15 1 0.344 0.945 0.250 1.0 O O16 1 0.650 0.052 0.750 1.0 O O17 1 0.726 0.827 0.544 1.0 O O18 1 0.726 0.827 0.956 1.0 O O19 1 0.705 0.133 0.250 1.0 O O20 1 0.781 0.612 0.250 1.0 O O21 1 0.781 0.333 0.543 1.0 O O22 1 0.781 0.333 0.957 1.0 O O23 1 0.851 0.557 0.750 1.0 [/CIF]

KTb3F10

Fm-3m

cubic

KTb3F10 crystallizes in the cubic Fm-3m space group. K(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. Tb(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 to one K(1) and three equivalent Tb(1) atoms to form a mixture of edge and corner-sharing FKTb3 tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Tb(1) atoms.

KTb3F10 crystallizes in the cubic Fm-3m space group. K(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. All K(1)-F(1) bond lengths are 2.76 Å. Tb(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. All Tb(1)-F(1) bond lengths are 2.36 Å. All Tb(1)-F(2) bond lengths are 2.21 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded to one K(1) and three equivalent Tb(1) atoms to form a mixture of edge and corner-sharing FKTb3 tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Tb(1) atoms.

[CIF] data_KTb3F10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.185 _cell_length_b 8.185 _cell_length_c 8.185 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTb3F10 _chemical_formula_sum 'K2 Tb6 F20' _cell_volume 387.763 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.250 0.250 1.0 K K1 1 0.750 0.750 0.750 1.0 Tb Tb2 1 0.760 0.760 0.240 1.0 Tb Tb3 1 0.760 0.240 0.240 1.0 Tb Tb4 1 0.240 0.760 0.760 1.0 Tb Tb5 1 0.240 0.760 0.240 1.0 Tb Tb6 1 0.240 0.240 0.760 1.0 Tb Tb7 1 0.760 0.240 0.760 1.0 F F8 1 0.888 0.888 0.888 1.0 F F9 1 0.663 0.112 0.112 1.0 F F10 1 0.112 0.112 0.664 1.0 F F11 1 0.112 0.664 0.112 1.0 F F12 1 0.888 0.888 0.336 1.0 F F13 1 0.888 0.336 0.888 1.0 F F14 1 0.337 0.888 0.888 1.0 F F15 1 0.112 0.112 0.112 1.0 F F16 1 0.500 0.168 0.500 1.0 F F17 1 0.168 0.500 0.500 1.0 F F18 1 0.500 0.168 0.832 1.0 F F19 1 0.832 0.500 0.168 1.0 F F20 1 0.168 0.500 0.832 1.0 F F21 1 0.500 0.500 0.168 1.0 F F22 1 0.832 0.168 0.500 1.0 F F23 1 0.500 0.832 0.168 1.0 F F24 1 0.500 0.500 0.832 1.0 F F25 1 0.168 0.832 0.500 1.0 F F26 1 0.832 0.500 0.500 1.0 F F27 1 0.500 0.832 0.500 1.0 [/CIF]

CuCrSe2

R3m

trigonal

CuCrSe2 crystallizes in the trigonal R3m space group. Cr(1) is bonded to one Cu(1), three equivalent Se(1), and three equivalent Se(2) atoms to form distorted CrCuSe6 octahedra that share a cornercorner with one Se(1)Cr3Cu trigonal pyramid and edges with six equivalent Cr(1)CuSe6 octahedra. Cu(1) is bonded in a 4-coordinate geometry to one Cr(1), one Se(1), and three equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted SeCr3Cu trigonal pyramids that share a cornercorner with one Cr(1)CuSe6 octahedra and corners with six equivalent Se(1)Cr3Cu trigonal pyramids. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cu(1) atoms.

CuCrSe2 crystallizes in the trigonal R3m space group. Cr(1) is bonded to one Cu(1), three equivalent Se(1), and three equivalent Se(2) atoms to form distorted CrCuSe6 octahedra that share a cornercorner with one Se(1)Cr3Cu trigonal pyramid and edges with six equivalent Cr(1)CuSe6 octahedra. The Cr(1)-Cu(1) bond length is 2.74 Å. All Cr(1)-Se(1) bond lengths are 2.52 Å. All Cr(1)-Se(2) bond lengths are 2.63 Å. Cu(1) is bonded in a 4-coordinate geometry to one Cr(1), one Se(1), and three equivalent Se(2) atoms. The Cu(1)-Se(1) bond length is 2.34 Å. All Cu(1)-Se(2) bond lengths are 2.49 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted SeCr3Cu trigonal pyramids that share a cornercorner with one Cr(1)CuSe6 octahedra and corners with six equivalent Se(1)Cr3Cu trigonal pyramids. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cu(1) atoms.

[CIF] data_CrCuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.748 _cell_length_b 3.748 _cell_length_c 6.726 _cell_angle_alpha 73.821 _cell_angle_beta 73.821 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCuSe2 _chemical_formula_sum 'Cr1 Cu1 Se2' _cell_volume 77.498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.001 0.001 0.998 1.0 Cu Cu1 1 0.857 0.857 0.428 1.0 Se Se2 1 0.735 0.735 0.796 1.0 Se Se3 1 0.255 0.255 0.234 1.0 [/CIF]

LaCu2Al4Si

Pmm2

orthorhombic

LaCu2Al4Si crystallizes in the orthorhombic Pmm2 space group. La(1) is bonded in a 16-coordinate geometry to four equivalent Cu(2), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), four equivalent Al(4), and two equivalent Si(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted body-centered cubic geometry to two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Si(1) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to four equivalent La(1), one Al(4), two equivalent Al(3), and two equivalent Si(1) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent Cu(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent La(1), two equivalent Cu(1), two equivalent Al(4), four equivalent Al(1), and one Si(1) atom. In the third Al site, Al(3) is bonded to two equivalent La(1), two equivalent Cu(1), two equivalent Cu(2), and four equivalent Si(1) atoms to form a mixture of distorted corner and face-sharing AlLa2Cu4Si4 tetrahedra. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to four equivalent La(1), one Cu(2), and two equivalent Al(2) atoms. Si(1) is bonded in a 11-coordinate geometry to two equivalent La(1), two equivalent Cu(1), two equivalent Cu(2), one Al(2), and four equivalent Al(3) atoms.

LaCu2Al4Si crystallizes in the orthorhombic Pmm2 space group. La(1) is bonded in a 16-coordinate geometry to four equivalent Cu(2), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), four equivalent Al(4), and two equivalent Si(1) atoms. All La(1)-Cu(2) bond lengths are 3.26 Å. Both La(1)-Al(1) bond lengths are 3.43 Å. Both La(1)-Al(2) bond lengths are 3.45 Å. Both La(1)-Al(3) bond lengths are 3.34 Å. All La(1)-Al(4) bond lengths are 3.19 Å. Both La(1)-Si(1) bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted body-centered cubic geometry to two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Si(1) atoms. Both Cu(1)-Al(1) bond lengths are 2.53 Å. Both Cu(1)-Al(2) bond lengths are 2.49 Å. Both Cu(1)-Al(3) bond lengths are 2.51 Å. Both Cu(1)-Si(1) bond lengths are 2.51 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to four equivalent La(1), one Al(4), two equivalent Al(3), and two equivalent Si(1) atoms. The Cu(2)-Al(4) bond length is 2.40 Å. Both Cu(2)-Al(3) bond lengths are 2.47 Å. Both Cu(2)-Si(1) bond lengths are 2.47 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent Cu(1), and four equivalent Al(2) atoms. All Al(1)-Al(2) bond lengths are 2.99 Å. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent La(1), two equivalent Cu(1), two equivalent Al(4), four equivalent Al(1), and one Si(1) atom. Both Al(2)-Al(4) bond lengths are 2.68 Å. The Al(2)-Si(1) bond length is 2.68 Å. In the third Al site, Al(3) is bonded to two equivalent La(1), two equivalent Cu(1), two equivalent Cu(2), and four equivalent Si(1) atoms to form a mixture of distorted corner and face-sharing AlLa2Cu4Si4 tetrahedra. All Al(3)-Si(1) bond lengths are 2.99 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to four equivalent La(1), one Cu(2), and two equivalent Al(2) atoms. Si(1) is bonded in a 11-coordinate geometry to two equivalent La(1), two equivalent Cu(1), two equivalent Cu(2), one Al(2), and four equivalent Al(3) atoms.

[CIF] data_LaAl4Cu2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.256 _cell_length_b 4.212 _cell_length_c 7.960 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl4Cu2Si _chemical_formula_sum 'La1 Al4 Cu2 Si1' _cell_volume 142.689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.004 1.0 Al Al1 1 0.500 0.000 0.665 1.0 Al Al2 1 0.000 0.500 0.659 1.0 Al Al3 1 0.500 0.000 0.327 1.0 Al Al4 1 0.500 0.500 0.864 1.0 Cu Cu5 1 0.000 0.000 0.494 1.0 Cu Cu6 1 0.500 0.500 0.165 1.0 Si Si7 1 0.000 0.500 0.322 1.0 [/CIF]

Li9Co15O28

P-1

triclinic

Li9Co15O28 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(9)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(14), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, corners with three equivalent Co(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(14), one O(7), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the fifth Li site, Li(5) is bonded to one O(12), one O(13), one O(14), one O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are nine inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(6), one O(9), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(8), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fourth Co site, Co(4) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fifth Co site, Co(5) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(12), one O(13), one O(3), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the seventh Co site, Co(7) is bonded to one O(1), one O(10), one O(14), one O(7), one O(8), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the eighth Co site, Co(8) is bonded to one O(11), one O(13), one O(14), one O(4), one O(6), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the ninth Co site, Co(9) is bonded to two equivalent O(10), two equivalent O(13), and two equivalent O(14) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, edges with two equivalent Co(7)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Co(2), one Co(3), and one Co(7) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(5)Li3Co3 octahedra, corners with two equivalent O(14)Li3Co3 octahedra, a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, corners with two equivalent O(9)LiCo4 square pyramids, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and an edgeedge with one O(2)LiCo4 square pyramid. The corner-sharing octahedral tilt angles range from 2-6°. In the second O site, O(2) is bonded to one Li(2), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form OLiCo4 square pyramids that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, and edges with two equivalent O(9)LiCo4 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(3), one Co(4), and one Co(6) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, corners with two equivalent O(13)Li2Co3 square pyramids, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and an edgeedge with one O(2)LiCo4 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(4), one Co(5), and one Co(8) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(5), one Co(4), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, corners with two equivalent O(8)Li2Co3 square pyramids, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(13)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, edges with two equivalent O(3)Li2Co3 square pyramids, and edges with two equivalent O(2)LiCo4 square pyramids. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(4), one Co(2), one Co(4), and one Co(8) atom to form OLi3Co3 octahedra that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(2)LiCo4 square pyramid, an edgeedge with one O(9)LiCo4 square pyramid, and edges with two equivalent O(11)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Co(7), and two equivalent Co(2) atoms. In the eighth O site, O(8) is bonded to two equivalent Li(5), one Co(3), one Co(6), and one Co(7) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(14)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(13)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, and an edgeedge with one O(8)Li2Co3 square pyramid. The corner-sharing octahedral tilt angles range from 2-6°. In the ninth O site, O(9) is bonded to one Li(2), one Co(1), one Co(2), one Co(7), and one Co(8) atom to form OLiCo4 square pyramids that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, corners with two equivalent O(1)Li2Co3 square pyramids, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li2Co3 square pyramid, and edges with two equivalent O(2)LiCo4 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(3), one Co(6), one Co(7), and one Co(9) atom to form OLi3Co3 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, an edgeedge with one O(11)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, an edgeedge with one O(9)LiCo4 square pyramid, edges with two equivalent O(1)Li2Co3 square pyramids, edges with two equivalent O(13)Li2Co3 square pyramids, and edges with two equivalent O(3)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 0-8°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Co(5), one Co(6), and one Co(8) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li2Co3 square pyramid, and edges with two equivalent O(12)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 2-13°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Co(4), one Co(5), and one Co(6) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, corners with two equivalent O(13)Li2Co3 square pyramids, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and edges with two equivalent O(11)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Co(6), one Co(8), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, corners with two equivalent O(12)Li2Co3 square pyramids, corners with two equivalent O(3)Li2Co3 square pyramids, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, an edgeedge with one O(11)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and an edgeedge with one O(9)LiCo4 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(4), one Li(5), one Co(7), one Co(8), and one Co(9) atom to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, corners with two equivalent O(1)Li2Co3 square pyramids, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(11)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, an edgeedge with one O(9)LiCo4 square pyramid, and edges with two equivalent O(13)Li2Co3 square pyramids. The corner-sharing octahedra are not tilted.

Li9Co15O28 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, corners with two equivalent Co(9)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. Both Li(1)-O(1) bond lengths are 2.11 Å. Both Li(1)-O(10) bond lengths are 2.16 Å. Both Li(1)-O(3) bond lengths are 2.31 Å. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(6)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. The Li(2)-O(10) bond length is 2.07 Å. The Li(2)-O(13) bond length is 2.18 Å. The Li(2)-O(2) bond length is 2.11 Å. The Li(2)-O(3) bond length is 2.17 Å. The Li(2)-O(5) bond length is 2.17 Å. The Li(2)-O(9) bond length is 2.13 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(14), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(8)O6 octahedra, corners with three equivalent Co(7)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. The Li(3)-O(1) bond length is 2.08 Å. The Li(3)-O(10) bond length is 2.10 Å. The Li(3)-O(11) bond length is 2.12 Å. The Li(3)-O(14) bond length is 2.10 Å. The Li(3)-O(5) bond length is 2.26 Å. The Li(3)-O(6) bond length is 2.13 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(14), one O(7), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share a cornercorner with one Co(4)O6 octahedra, a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Li(4)-O(11) bond length is 2.13 Å. The Li(4)-O(12) bond length is 2.01 Å. The Li(4)-O(14) bond length is 2.21 Å. The Li(4)-O(7) bond length is 2.01 Å. There is one shorter (2.21 Å) and one longer (2.38 Å) Li(4)-O(6) bond length. In the fifth Li site, Li(5) is bonded to one O(12), one O(13), one O(14), one O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share a cornercorner with one Co(5)O6 octahedra, a cornercorner with one Co(7)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. The Li(5)-O(12) bond length is 2.14 Å. The Li(5)-O(13) bond length is 2.12 Å. The Li(5)-O(14) bond length is 2.28 Å. The Li(5)-O(5) bond length is 2.23 Å. There is one shorter (2.07 Å) and one longer (2.16 Å) Li(5)-O(8) bond length. There are nine inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Both Co(1)-O(2) bond lengths are 2.14 Å. Both Co(1)-O(4) bond lengths are 2.11 Å. Both Co(1)-O(9) bond lengths are 2.08 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(6), one O(9), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. The Co(2)-O(1) bond length is 1.94 Å. The Co(2)-O(2) bond length is 2.11 Å. The Co(2)-O(6) bond length is 2.09 Å. The Co(2)-O(9) bond length is 2.01 Å. Both Co(2)-O(7) bond lengths are 1.99 Å. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(8), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Co(3)-O(1) bond length is 1.92 Å. The Co(3)-O(2) bond length is 1.96 Å. The Co(3)-O(3) bond length is 1.91 Å. The Co(3)-O(8) bond length is 1.94 Å. There is one shorter (1.93 Å) and one longer (1.95 Å) Co(3)-O(5) bond length. In the fourth Co site, Co(4) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Co(4)-O(12) bond length is 1.88 Å. The Co(4)-O(2) bond length is 1.88 Å. The Co(4)-O(3) bond length is 1.92 Å. The Co(4)-O(4) bond length is 1.90 Å. The Co(4)-O(5) bond length is 1.92 Å. The Co(4)-O(6) bond length is 1.92 Å. In the fifth Co site, Co(5) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Both Co(5)-O(11) bond lengths are 2.06 Å. Both Co(5)-O(12) bond lengths are 1.95 Å. Both Co(5)-O(4) bond lengths are 2.04 Å. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(12), one O(13), one O(3), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. The Co(6)-O(10) bond length is 2.16 Å. The Co(6)-O(11) bond length is 1.91 Å. The Co(6)-O(12) bond length is 2.10 Å. The Co(6)-O(13) bond length is 1.97 Å. The Co(6)-O(3) bond length is 1.99 Å. The Co(6)-O(8) bond length is 1.87 Å. In the seventh Co site, Co(7) is bonded to one O(1), one O(10), one O(14), one O(7), one O(8), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(8)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. The Co(7)-O(1) bond length is 2.07 Å. The Co(7)-O(10) bond length is 1.92 Å. The Co(7)-O(14) bond length is 2.05 Å. The Co(7)-O(7) bond length is 1.90 Å. The Co(7)-O(8) bond length is 2.06 Å. The Co(7)-O(9) bond length is 2.18 Å. In the eighth Co site, Co(8) is bonded to one O(11), one O(13), one O(14), one O(4), one O(6), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, an edgeedge with one Co(6)O6 octahedra, an edgeedge with one Co(7)O6 octahedra, an edgeedge with one Co(9)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. The Co(8)-O(11) bond length is 1.88 Å. The Co(8)-O(13) bond length is 1.99 Å. The Co(8)-O(14) bond length is 1.97 Å. The Co(8)-O(4) bond length is 1.95 Å. The Co(8)-O(6) bond length is 2.00 Å. The Co(8)-O(9) bond length is 1.90 Å. In the ninth Co site, Co(9) is bonded to two equivalent O(10), two equivalent O(13), and two equivalent O(14) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, edges with two equivalent Co(7)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Both Co(9)-O(10) bond lengths are 1.97 Å. Both Co(9)-O(13) bond lengths are 1.90 Å. Both Co(9)-O(14) bond lengths are 1.94 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Co(2), one Co(3), and one Co(7) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(5)Li3Co3 octahedra, corners with two equivalent O(14)Li3Co3 octahedra, a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, corners with two equivalent O(9)LiCo4 square pyramids, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and an edgeedge with one O(2)LiCo4 square pyramid. The corner-sharing octahedral tilt angles range from 2-6°. In the second O site, O(2) is bonded to one Li(2), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form OLiCo4 square pyramids that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, and edges with two equivalent O(9)LiCo4 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(3), one Co(4), and one Co(6) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, corners with two equivalent O(13)Li2Co3 square pyramids, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and an edgeedge with one O(2)LiCo4 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(4), one Co(5), and one Co(8) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(5), one Co(4), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, corners with two equivalent O(8)Li2Co3 square pyramids, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(13)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, edges with two equivalent O(3)Li2Co3 square pyramids, and edges with two equivalent O(2)LiCo4 square pyramids. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(4), one Co(2), one Co(4), and one Co(8) atom to form OLi3Co3 octahedra that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(2)LiCo4 square pyramid, an edgeedge with one O(9)LiCo4 square pyramid, and edges with two equivalent O(11)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Co(7), and two equivalent Co(2) atoms. In the eighth O site, O(8) is bonded to two equivalent Li(5), one Co(3), one Co(6), and one Co(7) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(14)Li3Co3 octahedra, corners with two equivalent O(5)Li3Co3 octahedra, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(1)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(13)Li2Co3 square pyramid, an edgeedge with one O(3)Li2Co3 square pyramid, and an edgeedge with one O(8)Li2Co3 square pyramid. The corner-sharing octahedral tilt angles range from 2-6°. In the ninth O site, O(9) is bonded to one Li(2), one Co(1), one Co(2), one Co(7), and one Co(8) atom to form OLiCo4 square pyramids that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, corners with two equivalent O(1)Li2Co3 square pyramids, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li2Co3 square pyramid, and edges with two equivalent O(2)LiCo4 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(3), one Co(6), one Co(7), and one Co(9) atom to form OLi3Co3 octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, an edgeedge with one O(11)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, an edgeedge with one O(9)LiCo4 square pyramid, edges with two equivalent O(1)Li2Co3 square pyramids, edges with two equivalent O(13)Li2Co3 square pyramids, and edges with two equivalent O(3)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 0-8°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Co(5), one Co(6), and one Co(8) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(1)Li2Co3 square pyramid, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(3)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(9)LiCo4 square pyramid, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(14)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li2Co3 square pyramid, and edges with two equivalent O(12)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 2-13°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Co(4), one Co(5), and one Co(6) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(12)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, corners with two equivalent O(13)Li2Co3 square pyramids, an edgeedge with one O(14)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(3)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and edges with two equivalent O(11)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 2-12°. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Co(6), one Co(8), and one Co(9) atom to form OLi2Co3 square pyramids that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(13)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, a cornercorner with one O(2)LiCo4 square pyramid, corners with two equivalent O(12)Li2Co3 square pyramids, corners with two equivalent O(3)Li2Co3 square pyramids, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(14)Li3Co3 octahedra, an edgeedge with one O(11)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, and an edgeedge with one O(9)LiCo4 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(4), one Li(5), one Co(7), one Co(8), and one Co(9) atom to form OLi3Co3 octahedra that share a cornercorner with one O(14)Li3Co3 octahedra, a cornercorner with one O(11)Li2Co3 square pyramid, a cornercorner with one O(8)Li2Co3 square pyramid, corners with two equivalent O(1)Li2Co3 square pyramids, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(10)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(11)Li2Co3 square pyramid, an edgeedge with one O(12)Li2Co3 square pyramid, an edgeedge with one O(8)Li2Co3 square pyramid, an edgeedge with one O(9)LiCo4 square pyramid, and edges with two equivalent O(13)Li2Co3 square pyramids. The corner-sharing octahedra are not tilted.

[CIF] data_Li9Co15O28 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.257 _cell_length_b 8.670 _cell_length_c 7.847 _cell_angle_alpha 104.247 _cell_angle_beta 75.689 _cell_angle_gamma 74.653 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Co15O28 _chemical_formula_sum 'Li9 Co15 O28' _cell_volume 494.871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.500 1.0 Li Li1 1 0.144 0.644 0.784 1.0 Li Li2 1 0.286 0.286 0.565 1.0 Li Li3 1 0.584 0.073 0.658 1.0 Li Li4 1 0.432 0.432 0.865 1.0 Li Li5 1 0.568 0.568 0.135 1.0 Li Li6 1 0.416 0.927 0.342 1.0 Li Li7 1 0.714 0.714 0.435 1.0 Li Li8 1 0.856 0.356 0.216 1.0 Co Co9 1 0.000 0.000 0.000 1.0 Co Co10 1 0.066 0.078 0.642 1.0 Co Co11 1 0.074 0.567 0.134 1.0 Co Co12 1 0.216 0.215 0.927 1.0 Co Co13 1 0.500 0.000 0.000 1.0 Co Co14 1 0.358 0.354 0.211 1.0 Co Co15 1 0.216 0.708 0.425 1.0 Co Co16 1 0.639 0.144 0.288 1.0 Co Co17 1 0.500 0.500 0.500 1.0 Co Co18 1 0.361 0.856 0.712 1.0 Co Co19 1 0.784 0.292 0.575 1.0 Co Co20 1 0.642 0.646 0.789 1.0 Co Co21 1 0.784 0.785 0.073 1.0 Co Co22 1 0.926 0.433 0.866 1.0 Co Co23 1 0.934 0.922 0.358 1.0 O O24 1 0.023 0.297 0.607 1.0 O O25 1 0.014 0.776 0.073 1.0 O O26 1 0.124 0.358 0.183 1.0 O O27 1 0.260 0.005 0.971 1.0 O O28 1 0.162 0.425 0.876 1.0 O O29 1 0.312 0.078 0.668 1.0 O O30 1 0.169 0.919 0.381 1.0 O O31 1 0.308 0.553 0.150 1.0 O O32 1 0.127 0.869 0.715 1.0 O O33 1 0.259 0.510 0.501 1.0 O O34 1 0.412 0.152 0.275 1.0 O O35 1 0.446 0.204 0.929 1.0 O O36 1 0.584 0.365 0.244 1.0 O O37 1 0.458 0.712 0.448 1.0 O O38 1 0.542 0.288 0.552 1.0 O O39 1 0.416 0.635 0.756 1.0 O O40 1 0.554 0.796 0.071 1.0 O O41 1 0.588 0.848 0.725 1.0 O O42 1 0.741 0.490 0.499 1.0 O O43 1 0.873 0.131 0.285 1.0 O O44 1 0.692 0.447 0.850 1.0 O O45 1 0.831 0.081 0.619 1.0 O O46 1 0.688 0.922 0.332 1.0 O O47 1 0.838 0.575 0.124 1.0 O O48 1 0.740 0.995 0.029 1.0 O O49 1 0.876 0.642 0.817 1.0 O O50 1 0.986 0.224 0.927 1.0 O O51 1 0.977 0.703 0.393 1.0 [/CIF]

Na2PdH2

I4/mmm

tetragonal

Na2PdH2 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to five equivalent H(1) atoms to form a mixture of distorted corner and edge-sharing NaH5 square pyramids. Pd(1) is bonded in a distorted linear geometry to two equivalent H(1) atoms. H(1) is bonded to five equivalent Na(1) and one Pd(1) atom to form a mixture of corner and edge-sharing HNa5Pd octahedra. The corner-sharing octahedral tilt angles range from 0-5°.

Na2PdH2 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to five equivalent H(1) atoms to form a mixture of distorted corner and edge-sharing NaH5 square pyramids. There is one shorter (2.36 Å) and four longer (2.50 Å) Na(1)-H(1) bond lengths. Pd(1) is bonded in a distorted linear geometry to two equivalent H(1) atoms. Both Pd(1)-H(1) bond lengths are 1.69 Å. H(1) is bonded to five equivalent Na(1) and one Pd(1) atom to form a mixture of corner and edge-sharing HNa5Pd octahedra. The corner-sharing octahedral tilt angles range from 0-5°.

[CIF] data_Na2H2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.526 _cell_length_b 3.526 _cell_length_c 6.154 _cell_angle_alpha 106.645 _cell_angle_beta 106.645 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2H2Pd _chemical_formula_sum 'Na2 H2 Pd1' _cell_volume 69.948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.640 0.640 0.281 1.0 Na Na1 1 0.360 0.360 0.719 1.0 H H2 1 0.850 0.850 0.700 1.0 H H3 1 0.150 0.150 0.300 1.0 Pd Pd4 1 0.000 0.000 0.000 1.0 [/CIF]

Na2HfIn(PO4)3

Cc

monoclinic

Na2HfIn(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Hf(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form InO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one In(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one In(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one In(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one In(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(3) atom.

Na2HfIn(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. The Na(1)-O(1) bond length is 2.80 Å. The Na(1)-O(11) bond length is 2.56 Å. The Na(1)-O(12) bond length is 2.43 Å. The Na(1)-O(3) bond length is 2.62 Å. The Na(1)-O(4) bond length is 2.86 Å. The Na(1)-O(6) bond length is 2.82 Å. The Na(1)-O(8) bond length is 2.37 Å. The Na(1)-O(9) bond length is 2.42 Å. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(2)-O(10) bond length is 2.72 Å. The Na(2)-O(11) bond length is 2.67 Å. The Na(2)-O(12) bond length is 2.68 Å. The Na(2)-O(7) bond length is 2.55 Å. The Na(2)-O(8) bond length is 2.56 Å. The Na(2)-O(9) bond length is 2.59 Å. Hf(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Hf(1)-O(10) bond length is 2.08 Å. The Hf(1)-O(11) bond length is 2.11 Å. The Hf(1)-O(12) bond length is 2.14 Å. The Hf(1)-O(4) bond length is 2.06 Å. The Hf(1)-O(5) bond length is 2.03 Å. The Hf(1)-O(6) bond length is 2.10 Å. In(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form InO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The In(1)-O(1) bond length is 2.10 Å. The In(1)-O(2) bond length is 2.07 Å. The In(1)-O(3) bond length is 2.16 Å. The In(1)-O(7) bond length is 2.15 Å. The In(1)-O(8) bond length is 2.18 Å. The In(1)-O(9) bond length is 2.19 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(10) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. The P(3)-O(12) bond length is 1.58 Å. The P(3)-O(3) bond length is 1.53 Å. The P(3)-O(4) bond length is 1.57 Å. The P(3)-O(7) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one In(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one In(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one In(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one In(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(3) atom.

[CIF] data_Na2HfIn(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.958 _cell_length_b 9.006 _cell_length_c 9.252 _cell_angle_alpha 60.980 _cell_angle_beta 61.045 _cell_angle_gamma 60.177 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2HfIn(PO4)3 _chemical_formula_sum 'Na4 Hf2 In2 P6 O24' _cell_volume 536.418 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.639 0.654 0.057 1.0 Hf Hf1 1 0.150 0.154 0.557 1.0 In In2 1 0.360 0.343 0.950 1.0 In In3 1 0.848 0.843 0.450 1.0 Na Na4 1 0.890 0.242 0.255 1.0 Na Na5 1 0.113 0.742 0.755 1.0 Na Na6 1 0.498 0.495 0.512 1.0 Na Na7 1 0.996 0.995 0.012 1.0 O O8 1 0.266 0.123 0.095 1.0 O O9 1 0.526 0.278 0.083 1.0 O O10 1 0.114 0.527 0.072 1.0 O O11 1 0.613 0.778 0.583 1.0 O O12 1 0.016 0.623 0.595 1.0 O O13 1 0.786 0.027 0.572 1.0 O O14 1 0.726 0.872 0.900 1.0 O O15 1 0.491 0.719 0.910 1.0 O O16 1 0.874 0.487 0.921 1.0 O O17 1 0.379 0.219 0.410 1.0 O O18 1 0.002 0.372 0.400 1.0 O O19 1 0.218 0.987 0.421 1.0 O O20 1 0.590 0.219 0.764 1.0 O O21 1 0.413 0.594 0.767 1.0 O O22 1 0.216 0.432 0.771 1.0 O O23 1 0.726 0.094 0.267 1.0 O O24 1 0.927 0.719 0.264 1.0 O O25 1 0.082 0.932 0.271 1.0 O O26 1 0.420 0.785 0.232 1.0 O O27 1 0.568 0.421 0.234 1.0 O O28 1 0.784 0.557 0.232 1.0 O O29 1 0.277 0.921 0.734 1.0 O O30 1 0.063 0.285 0.732 1.0 O O31 1 0.928 0.057 0.732 1.0 P P32 1 0.249 0.956 0.255 1.0 P P33 1 0.547 0.251 0.248 1.0 P P34 1 0.960 0.547 0.242 1.0 P P35 1 0.454 0.751 0.748 1.0 P P36 1 0.041 0.456 0.755 1.0 P P37 1 0.752 0.047 0.742 1.0 [/CIF]

PdCl6N2

Fm-3m

cubic

PdCl6N2 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 PdCl6 clusters. In each PdCl6 cluster, Pd(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. Cl(1) is bonded in a single-bond geometry to one Pd(1) atom.

PdCl6N2 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 PdCl6 clusters. In each PdCl6 cluster, Pd(1) is bonded in an octahedral geometry to six equivalent Cl(1) atoms. All Pd(1)-Cl(1) bond lengths are 2.32 Å. Cl(1) is bonded in a single-bond geometry to one Pd(1) atom.

[CIF] data_Pd(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.027 _cell_length_b 7.027 _cell_length_c 7.027 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd(NCl3)2 _chemical_formula_sum 'Pd1 N2 Cl6' _cell_volume 245.336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.000 0.000 0.000 1.0 N N1 1 0.750 0.750 0.750 1.0 N N2 1 0.250 0.250 0.250 1.0 Cl Cl3 1 0.767 0.767 0.233 1.0 Cl Cl4 1 0.233 0.767 0.233 1.0 Cl Cl5 1 0.767 0.233 0.233 1.0 Cl Cl6 1 0.233 0.233 0.767 1.0 Cl Cl7 1 0.767 0.233 0.767 1.0 Cl Cl8 1 0.233 0.767 0.767 1.0 [/CIF]

Nd4Ir

Fd-3m

cubic

Nd4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Ir clusters. Nd(1) is bonded in a single-bond geometry to one Ir(1) atom. Ir(1) is bonded in a tetrahedral geometry to four equivalent Nd(1) atoms.

Nd4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Ir clusters. Nd(1) is bonded in a single-bond geometry to one Ir(1) atom. The Nd(1)-Ir(1) bond length is 2.69 Å. Ir(1) is bonded in a tetrahedral geometry to four equivalent Nd(1) atoms.

[CIF] data_Nd4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.959 _cell_length_b 7.959 _cell_length_c 7.959 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4Ir _chemical_formula_sum 'Nd8 Ir2' _cell_volume 356.535 _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 0.612 0.612 0.612 1.0 Nd Nd1 1 0.165 0.612 0.612 1.0 Nd Nd2 1 0.612 0.165 0.612 1.0 Nd Nd3 1 0.585 0.138 0.138 1.0 Nd Nd4 1 0.138 0.138 0.138 1.0 Nd Nd5 1 0.612 0.612 0.165 1.0 Nd Nd6 1 0.138 0.585 0.138 1.0 Nd Nd7 1 0.138 0.138 0.585 1.0 Ir Ir8 1 0.000 0.000 0.000 1.0 Ir Ir9 1 0.750 0.750 0.750 1.0 [/CIF]

LiMn2(B4O7)2

C2

monoclinic

LiMn2(B4O7)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form distorted corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(5) atom. In the third O site, O(2) is bonded to one Li(1), one B(1), one B(3), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLiB3 tetrahedra. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(4), and one B(5) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(3), and one B(5) atom. In the sixth O site, O(5) is bonded in a trigonal non-coplanar geometry to one B(2), one B(5), and one B(6) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1), one B(1), and one B(6) atom.

LiMn2(B4O7)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 1.85 Å. Both Li(1)-O(2) bond lengths are 2.08 Å. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(6), and one O(7) atom. The Mn(1)-O(3) bond length is 2.18 Å. The Mn(1)-O(4) bond length is 2.10 Å. The Mn(1)-O(6) bond length is 2.23 Å. The Mn(1)-O(7) bond length is 2.11 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form distorted corner-sharing BO4 tetrahedra. The B(1)-O(1) bond length is 1.46 Å. The B(1)-O(2) bond length is 1.78 Å. The B(1)-O(6) bond length is 1.42 Å. The B(1)-O(7) bond length is 1.40 Å. In the second B site, B(2) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form corner-sharing BO4 tetrahedra. Both B(2)-O(5) bond lengths are 1.55 Å. Both B(2)-O(7) bond lengths are 1.46 Å. In the third B site, B(3) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. Both B(3)-O(2) bond lengths are 1.56 Å. Both B(3)-O(4) bond lengths are 1.47 Å. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing BO4 tetrahedra. Both B(4)-O(2) bond lengths are 1.57 Å. Both B(4)-O(3) bond lengths are 1.46 Å. In the fifth B site, B(5) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. The B(5)-O(1) bond length is 1.47 Å. The B(5)-O(3) bond length is 1.43 Å. The B(5)-O(4) bond length is 1.44 Å. The B(5)-O(5) bond length is 1.66 Å. In the sixth B site, B(6) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. Both B(6)-O(5) bond lengths are 1.55 Å. Both B(6)-O(6) bond lengths are 1.47 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(5) atom. In the third O site, O(2) is bonded to one Li(1), one B(1), one B(3), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLiB3 tetrahedra. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(4), and one B(5) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one B(3), and one B(5) atom. In the sixth O site, O(5) is bonded in a trigonal non-coplanar geometry to one B(2), one B(5), and one B(6) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1), one B(1), and one B(6) atom.

[CIF] data_LiMn2(B4O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.186 _cell_length_b 6.653 _cell_length_c 6.653 _cell_angle_alpha 115.626 _cell_angle_beta 89.659 _cell_angle_gamma 89.659 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn2(B4O7)2 _chemical_formula_sum 'Li1 Mn2 B8 O14' _cell_volume 206.953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.063 0.937 1.0 Mn Mn1 1 0.773 0.665 0.665 1.0 Mn Mn2 1 0.227 0.335 0.335 1.0 B B3 1 0.758 0.353 0.116 1.0 B B4 1 0.242 0.884 0.647 1.0 B B5 1 0.000 0.725 0.275 1.0 B B6 1 0.000 0.280 0.720 1.0 B B7 1 0.500 0.287 0.713 1.0 B B8 1 0.751 0.104 0.341 1.0 B B9 1 0.249 0.659 0.896 1.0 B B10 1 0.500 0.722 0.278 1.0 O O11 1 0.236 0.858 0.854 1.0 O O12 1 0.764 0.146 0.142 1.0 O O13 1 0.746 0.237 0.821 1.0 O O14 1 0.254 0.179 0.763 1.0 O O15 1 0.522 0.196 0.471 1.0 O O16 1 0.478 0.529 0.804 1.0 O O17 1 0.976 0.185 0.477 1.0 O O18 1 0.748 0.828 0.235 1.0 O O19 1 0.525 0.478 0.193 1.0 O O20 1 0.475 0.807 0.522 1.0 O O21 1 0.981 0.482 0.184 1.0 O O22 1 0.252 0.765 0.172 1.0 O O23 1 0.024 0.523 0.815 1.0 O O24 1 0.019 0.816 0.518 1.0 [/CIF]

SrEuHfMnO6

F-43m

cubic

SrEuHfMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Eu(1), one Hf(1), and one Mn(1) atom.

SrEuHfMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Eu(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.85 Å. Eu(1) is bonded to twelve equivalent O(1) atoms to form EuO12 cuboctahedra that share corners with twelve equivalent Eu(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Eu(1)-O(1) bond lengths are 2.85 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Hf(1)-O(1) bond lengths are 2.07 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Eu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(1) bond lengths are 1.96 Å. O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Eu(1), one Hf(1), and one Mn(1) atom.

[CIF] data_SrEuHfMnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.703 _cell_length_b 5.703 _cell_length_c 5.703 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrEuHfMnO6 _chemical_formula_sum 'Sr1 Eu1 Hf1 Mn1 O6' _cell_volume 131.176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Eu Eu1 1 0.750 0.750 0.750 1.0 Hf Hf2 1 0.000 0.000 0.000 1.0 Mn Mn3 1 0.500 0.500 0.500 1.0 O O4 1 0.743 0.257 0.257 1.0 O O5 1 0.257 0.743 0.743 1.0 O O6 1 0.743 0.257 0.743 1.0 O O7 1 0.257 0.743 0.257 1.0 O O8 1 0.743 0.743 0.257 1.0 O O9 1 0.257 0.257 0.743 1.0 [/CIF]

Cs3Pu(H3O4)2H2O

C2/c

monoclinic

Cs3Pu(H3O4)2H2O crystallizes in the monoclinic C2/c space group. The structure consists of four water molecules inside a Cs3Pu(H3O4)2 framework. In the Cs3Pu(H3O4)2 framework, there are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 2-coordinate geometry to one O(1) and one O(2) atom. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent H(2), two equivalent H(3), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Pu(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Cs(2) and one O(4) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Cs(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Pu(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Pu(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pu(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Cs(2), one H(2), and one H(3) atom.

Cs3Pu(H3O4)2H2O crystallizes in the monoclinic C2/c space group. The structure consists of four water molecules inside a Cs3Pu(H3O4)2 framework. In the Cs3Pu(H3O4)2 framework, there are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 2-coordinate geometry to one O(1) and one O(2) atom. The Cs(1)-O(1) bond length is 3.10 Å. The Cs(1)-O(2) bond length is 3.15 Å. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent H(2), two equivalent H(3), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Both Cs(2)-H(2) bond lengths are 3.27 Å. Both Cs(2)-H(3) bond lengths are 3.25 Å. Both Cs(2)-O(1) bond lengths are 3.46 Å. Both Cs(2)-O(2) bond lengths are 3.22 Å. There are two shorter (3.08 Å) and two longer (3.39 Å) Cs(2)-O(4) bond lengths. Pu(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Pu(1)-O(1) bond lengths are 1.91 Å. Both Pu(1)-O(2) bond lengths are 1.89 Å. Both Pu(1)-O(3) bond lengths are 2.42 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.97 Å. In the second H site, H(2) is bonded in a single-bond geometry to one Cs(2) and one O(4) atom. The H(2)-O(4) bond length is 0.98 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Cs(2) and one O(4) atom. The H(3)-O(4) bond length is 1.01 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Pu(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Pu(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Pu(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Cs(2), one H(2), and one H(3) atom.

[CIF] data_Cs3PuH8O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.204 _cell_length_b 8.719 _cell_length_c 8.719 _cell_angle_alpha 84.178 _cell_angle_beta 86.951 _cell_angle_gamma 86.951 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3PuH8O9 _chemical_formula_sum 'Cs6 Pu2 H16 O18' _cell_volume 618.810 _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 0.549 0.611 0.789 1.0 Cs Cs1 1 0.951 0.211 0.389 1.0 Cs Cs2 1 0.451 0.389 0.211 1.0 Cs Cs3 1 0.049 0.789 0.611 1.0 Cs Cs4 1 0.250 0.931 0.069 1.0 Cs Cs5 1 0.750 0.069 0.931 1.0 Pu Pu6 1 0.000 0.500 0.000 1.0 Pu Pu7 1 0.500 0.000 0.500 1.0 H H8 1 0.917 0.444 0.689 1.0 H H9 1 0.583 0.311 0.556 1.0 H H10 1 0.083 0.556 0.311 1.0 H H11 1 0.417 0.689 0.444 1.0 H H12 1 0.193 0.084 0.717 1.0 H H13 1 0.307 0.283 0.916 1.0 H H14 1 0.807 0.916 0.283 1.0 H H15 1 0.693 0.717 0.084 1.0 H H16 1 0.065 0.226 0.750 1.0 H H17 1 0.435 0.250 0.774 1.0 H H18 1 0.935 0.774 0.250 1.0 H H19 1 0.565 0.750 0.226 1.0 H H20 1 0.164 0.453 0.610 1.0 H H21 1 0.336 0.390 0.547 1.0 H H22 1 0.836 0.547 0.390 1.0 H H23 1 0.664 0.610 0.453 1.0 O O24 1 0.882 0.686 0.929 1.0 O O25 1 0.618 0.071 0.314 1.0 O O26 1 0.118 0.314 0.071 1.0 O O27 1 0.382 0.929 0.686 1.0 O O28 1 0.201 0.596 0.959 1.0 O O29 1 0.299 0.041 0.404 1.0 O O30 1 0.799 0.404 0.041 1.0 O O31 1 0.701 0.959 0.596 1.0 O O32 1 0.016 0.415 0.744 1.0 O O33 1 0.484 0.256 0.585 1.0 O O34 1 0.984 0.585 0.256 1.0 O O35 1 0.516 0.744 0.415 1.0 O O36 1 0.079 0.110 0.748 1.0 O O37 1 0.421 0.252 0.890 1.0 O O38 1 0.921 0.890 0.252 1.0 O O39 1 0.579 0.748 0.110 1.0 O O40 1 0.250 0.475 0.525 1.0 O O41 1 0.750 0.525 0.475 1.0 [/CIF]

Mg6CrZnO8

P4/mmm

tetragonal

Mg6CrZnO8 is alpha Po-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(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Cr(1), and one Zn(1) atom to form OMg4ZnCr octahedra that share corners with six equivalent O(1)Mg4ZnCr octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(3)Mg4Zn2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(3)Mg4Zn2 octahedra, and edges with four equivalent O(1)Mg4ZnCr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with two equivalent O(4)Mg4Cr2 octahedra, corners with four equivalent O(3)Mg4Zn2 octahedra, edges with four equivalent O(3)Mg4Zn2 octahedra, edges with four equivalent O(1)Mg4ZnCr octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Cr(1) atoms to form OMg4Cr2 octahedra that share corners with two equivalent O(3)Mg4Zn2 octahedra, corners with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(1)Mg4ZnCr octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

Mg6CrZnO8 is alpha Po-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(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Zn(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(2) bond lengths are 2.12 Å. All Mg(1)-O(3) 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 Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.14 Å. All Mg(2)-O(4) bond lengths are 2.16 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 Cr(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mg(3)-O(3) bond length is 2.13 Å. The Mg(3)-O(4) bond length is 2.13 Å. Both Mg(3)-O(1) bond lengths are 2.16 Å. Both Mg(3)-O(2) bond lengths are 2.16 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cr(1)-O(1) bond lengths are 2.09 Å. All Cr(1)-O(4) bond lengths are 2.16 Å. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Both Zn(1)-O(1) bond lengths are 2.17 Å. All Zn(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 four equivalent Mg(3), one Cr(1), and one Zn(1) atom to form OMg4ZnCr octahedra that share corners with six equivalent O(1)Mg4ZnCr octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(3)Mg4Zn2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(3)Mg4Zn2 octahedra, and edges with four equivalent O(1)Mg4ZnCr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Zn(1) atoms to form OMg4Zn2 octahedra that share corners with two equivalent O(4)Mg4Cr2 octahedra, corners with four equivalent O(3)Mg4Zn2 octahedra, edges with four equivalent O(3)Mg4Zn2 octahedra, edges with four equivalent O(1)Mg4ZnCr octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Cr(1) atoms to form OMg4Cr2 octahedra that share corners with two equivalent O(3)Mg4Zn2 octahedra, corners with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(4)Mg4Cr2 octahedra, edges with four equivalent O(1)Mg4ZnCr octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Mg6ZnCrO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.524 _cell_length_b 4.325 _cell_length_c 4.325 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6ZnCrO8 _chemical_formula_sum 'Mg6 Zn1 Cr1 O8' _cell_volume 159.482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.500 0.500 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Mg Mg2 1 0.250 0.000 0.500 1.0 Mg Mg3 1 0.750 0.000 0.500 1.0 Mg Mg4 1 0.250 0.500 0.000 1.0 Mg Mg5 1 0.750 0.500 0.000 1.0 Zn Zn6 1 0.000 0.000 0.000 1.0 Cr Cr7 1 0.500 0.000 0.000 1.0 O O8 1 0.254 0.000 0.000 1.0 O O9 1 0.746 0.000 0.000 1.0 O O10 1 0.249 0.500 0.500 1.0 O O11 1 0.751 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]

MnNi3O4

Cmmm

orthorhombic

MnNi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Ni(2), and four equivalent Ni(1) atoms to form OMnNi5 octahedra that share corners with six equivalent O(1)MnNi5 octahedra, edges with four equivalent O(1)MnNi5 octahedra, and edges with eight equivalent O(2)Mn2Ni4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mn(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form OMn2Ni4 octahedra that share corners with six equivalent O(2)Mn2Ni4 octahedra, edges with four equivalent O(2)Mn2Ni4 octahedra, and edges with eight equivalent O(1)MnNi5 octahedra. The corner-sharing octahedra are not tilted.

MnNi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Mn(1)-O(1) bond lengths are 2.19 Å. All Mn(1)-O(2) bond lengths are 2.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Ni(1)-O(2) bond lengths are 2.14 Å. All Ni(1)-O(1) bond lengths are 2.15 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Ni(2)-O(1) bond lengths are 2.10 Å. All Ni(2)-O(2) bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Ni(2), and four equivalent Ni(1) atoms to form OMnNi5 octahedra that share corners with six equivalent O(1)MnNi5 octahedra, edges with four equivalent O(1)MnNi5 octahedra, and edges with eight equivalent O(2)Mn2Ni4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mn(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form OMn2Ni4 octahedra that share corners with six equivalent O(2)Mn2Ni4 octahedra, edges with four equivalent O(2)Mn2Ni4 octahedra, and edges with eight equivalent O(1)MnNi5 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_MnNi3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.247 _cell_length_b 5.247 _cell_length_c 3.049 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 109.581 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNi3O4 _chemical_formula_sum 'Mn1 Ni3 O4' _cell_volume 79.078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.500 0.500 0.000 1.0 Ni Ni1 1 0.000 0.500 0.500 1.0 Ni Ni2 1 0.500 0.000 0.500 1.0 Ni Ni3 1 0.000 0.000 0.000 1.0 O O4 1 0.244 0.756 0.000 1.0 O O5 1 0.760 0.760 0.500 1.0 O O6 1 0.240 0.240 0.500 1.0 O O7 1 0.756 0.244 0.000 1.0 [/CIF]

Pt3Sb

I4/mmm

tetragonal

Pt3Sb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Pt sites. In the first Pt site, Pt(3) is bonded in a 12-coordinate geometry to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Sb(1) atoms. In the second Pt site, Pt(1) is bonded to four equivalent Pt(1), four equivalent Pt(3), and four equivalent Sb(1) atoms to form PtSb4Pt8 cuboctahedra that share corners with four equivalent Pt(1)Sb4Pt8 cuboctahedra, corners with eight equivalent Pt(2)Sb4Pt8 cuboctahedra, edges with eight equivalent Pt(2)Sb4Pt8 cuboctahedra, edges with eight equivalent Sb(1)Pt12 cuboctahedra, faces with two equivalent Pt(2)Sb4Pt8 cuboctahedra, faces with four equivalent Sb(1)Pt12 cuboctahedra, and faces with eight equivalent Pt(1)Sb4Pt8 cuboctahedra. In the third Pt site, Pt(2) is bonded to four equivalent Pt(2), four equivalent Pt(3), and four equivalent Sb(1) atoms to form distorted PtSb4Pt8 cuboctahedra that share corners with four equivalent Pt(2)Sb4Pt8 cuboctahedra, corners with eight equivalent Pt(1)Sb4Pt8 cuboctahedra, edges with eight equivalent Pt(1)Sb4Pt8 cuboctahedra, edges with eight equivalent Sb(1)Pt12 cuboctahedra, faces with two equivalent Pt(1)Sb4Pt8 cuboctahedra, faces with four equivalent Sb(1)Pt12 cuboctahedra, and faces with eight equivalent Pt(2)Sb4Pt8 cuboctahedra. Sb(1) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Pt(3) atoms to form distorted SbPt12 cuboctahedra that share corners with eight equivalent Sb(1)Pt12 cuboctahedra, edges with four equivalent Sb(1)Pt12 cuboctahedra, edges with eight equivalent Pt(1)Sb4Pt8 cuboctahedra, edges with eight equivalent Pt(2)Sb4Pt8 cuboctahedra, faces with four equivalent Pt(1)Sb4Pt8 cuboctahedra, faces with four equivalent Pt(2)Sb4Pt8 cuboctahedra, and faces with five equivalent Sb(1)Pt12 cuboctahedra.

Pt3Sb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Pt sites. In the first Pt site, Pt(3) is bonded in a 12-coordinate geometry to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Sb(1) atoms. All Pt(3)-Pt(1) bond lengths are 2.78 Å. All Pt(3)-Pt(2) bond lengths are 3.07 Å. All Pt(3)-Sb(1) bond lengths are 2.82 Å. In the second Pt site, Pt(1) is bonded to four equivalent Pt(1), four equivalent Pt(3), and four equivalent Sb(1) atoms to form PtSb4Pt8 cuboctahedra that share corners with four equivalent Pt(1)Sb4Pt8 cuboctahedra, corners with eight equivalent Pt(2)Sb4Pt8 cuboctahedra, edges with eight equivalent Pt(2)Sb4Pt8 cuboctahedra, edges with eight equivalent Sb(1)Pt12 cuboctahedra, faces with two equivalent Pt(2)Sb4Pt8 cuboctahedra, faces with four equivalent Sb(1)Pt12 cuboctahedra, and faces with eight equivalent Pt(1)Sb4Pt8 cuboctahedra. All Pt(1)-Pt(1) bond lengths are 2.80 Å. All Pt(1)-Sb(1) bond lengths are 3.06 Å. In the third Pt site, Pt(2) is bonded to four equivalent Pt(2), four equivalent Pt(3), and four equivalent Sb(1) atoms to form distorted PtSb4Pt8 cuboctahedra that share corners with four equivalent Pt(2)Sb4Pt8 cuboctahedra, corners with eight equivalent Pt(1)Sb4Pt8 cuboctahedra, edges with eight equivalent Pt(1)Sb4Pt8 cuboctahedra, edges with eight equivalent Sb(1)Pt12 cuboctahedra, faces with two equivalent Pt(1)Sb4Pt8 cuboctahedra, faces with four equivalent Sb(1)Pt12 cuboctahedra, and faces with eight equivalent Pt(2)Sb4Pt8 cuboctahedra. All Pt(2)-Pt(2) bond lengths are 2.80 Å. All Pt(2)-Sb(1) bond lengths are 2.79 Å. Sb(1) is bonded to four equivalent Pt(1), four equivalent Pt(2), and four equivalent Pt(3) atoms to form distorted SbPt12 cuboctahedra that share corners with eight equivalent Sb(1)Pt12 cuboctahedra, edges with four equivalent Sb(1)Pt12 cuboctahedra, edges with eight equivalent Pt(1)Sb4Pt8 cuboctahedra, edges with eight equivalent Pt(2)Sb4Pt8 cuboctahedra, faces with four equivalent Pt(1)Sb4Pt8 cuboctahedra, faces with four equivalent Pt(2)Sb4Pt8 cuboctahedra, and faces with five equivalent Sb(1)Pt12 cuboctahedra.

[CIF] data_SbPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.045 _cell_length_b 9.045 _cell_length_c 9.045 _cell_angle_alpha 154.752 _cell_angle_beta 154.752 _cell_angle_gamma 36.007 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPt3 _chemical_formula_sum 'Sb2 Pt6' _cell_volume 134.471 _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 Sb Sb0 1 0.864 0.864 0.000 1.0 Sb Sb1 1 0.136 0.136 0.000 1.0 Pt Pt2 1 0.000 0.500 0.500 1.0 Pt Pt3 1 0.500 0.000 0.500 1.0 Pt Pt4 1 0.750 0.250 0.500 1.0 Pt Pt5 1 0.250 0.750 0.500 1.0 Pt Pt6 1 0.614 0.614 0.000 1.0 Pt Pt7 1 0.386 0.386 0.000 1.0 [/CIF]

ErFe10Si2

Immm

orthorhombic

ErFe10Si2 crystallizes in the orthorhombic Immm space group. Er(1) is bonded in a 20-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), eight equivalent Fe(4), and four equivalent Si(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Er(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(2), four equivalent Fe(4), and two equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Er(1), one Fe(2), two equivalent Fe(3), four equivalent Fe(1), four equivalent Fe(4), and two equivalent Si(1) atoms. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Er(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(4), and two equivalent Si(1) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent Er(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Si(1) atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with four equivalent Si(1)Er2Fe10 cuboctahedra, corners with ten equivalent Fe(4)Er2Fe8Si2 cuboctahedra, edges with two equivalent Si(1)Er2Fe10 cuboctahedra, edges with four equivalent Fe(4)Er2Fe8Si2 cuboctahedra, faces with four equivalent Si(1)Er2Fe10 cuboctahedra, and faces with six equivalent Fe(4)Er2Fe8Si2 cuboctahedra. Si(1) is bonded to two equivalent Er(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with six equivalent Si(1)Er2Fe10 cuboctahedra, corners with eight equivalent Fe(4)Er2Fe8Si2 cuboctahedra, edges with three equivalent Si(1)Er2Fe10 cuboctahedra, edges with four equivalent Fe(4)Er2Fe8Si2 cuboctahedra, a faceface with one Si(1)Er2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Er2Fe8Si2 cuboctahedra.

ErFe10Si2 crystallizes in the orthorhombic Immm space group. Er(1) is bonded in a 20-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(3), eight equivalent Fe(4), and four equivalent Si(1) atoms. Both Er(1)-Fe(1) bond lengths are 3.01 Å. Both Er(1)-Fe(2) bond lengths are 2.93 Å. All Er(1)-Fe(3) bond lengths are 2.94 Å. All Er(1)-Fe(4) bond lengths are 3.17 Å. All Er(1)-Si(1) bond lengths are 3.07 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Er(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(2), four equivalent Fe(4), and two equivalent Si(1) atoms. The Fe(1)-Fe(1) bond length is 2.32 Å. Both Fe(1)-Fe(3) bond lengths are 2.67 Å. All Fe(1)-Fe(2) bond lengths are 2.90 Å. All Fe(1)-Fe(4) bond lengths are 2.56 Å. Both Fe(1)-Si(1) bond lengths are 2.60 Å. In the second Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Er(1), one Fe(2), two equivalent Fe(3), four equivalent Fe(1), four equivalent Fe(4), and two equivalent Si(1) atoms. The Fe(2)-Fe(2) bond length is 2.41 Å. Both Fe(2)-Fe(3) bond lengths are 2.66 Å. All Fe(2)-Fe(4) bond lengths are 2.55 Å. Both Fe(2)-Si(1) bond lengths are 2.53 Å. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to two equivalent Er(1), two equivalent Fe(1), two equivalent Fe(2), four equivalent Fe(4), and two equivalent Si(1) atoms. All Fe(3)-Fe(4) bond lengths are 2.42 Å. Both Fe(3)-Si(1) bond lengths are 2.60 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent Er(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Si(1) atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with four equivalent Si(1)Er2Fe10 cuboctahedra, corners with ten equivalent Fe(4)Er2Fe8Si2 cuboctahedra, edges with two equivalent Si(1)Er2Fe10 cuboctahedra, edges with four equivalent Fe(4)Er2Fe8Si2 cuboctahedra, faces with four equivalent Si(1)Er2Fe10 cuboctahedra, and faces with six equivalent Fe(4)Er2Fe8Si2 cuboctahedra. Both Fe(4)-Fe(4) bond lengths are 2.37 Å. Both Fe(4)-Si(1) bond lengths are 2.39 Å. Si(1) is bonded to two equivalent Er(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(4) atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with six equivalent Si(1)Er2Fe10 cuboctahedra, corners with eight equivalent Fe(4)Er2Fe8Si2 cuboctahedra, edges with three equivalent Si(1)Er2Fe10 cuboctahedra, edges with four equivalent Fe(4)Er2Fe8Si2 cuboctahedra, a faceface with one Si(1)Er2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Er2Fe8Si2 cuboctahedra.

[CIF] data_Er(Fe5Si)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.748 _cell_length_b 6.334 _cell_length_c 6.334 _cell_angle_alpha 98.386 _cell_angle_beta 112.012 _cell_angle_gamma 67.988 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(Fe5Si)2 _chemical_formula_sum 'Er1 Fe10 Si2' _cell_volume 163.700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.639 0.361 0.639 1.0 Fe Fe2 1 0.361 0.639 0.361 1.0 Fe Fe3 1 0.000 0.354 0.354 1.0 Fe Fe4 1 0.000 0.646 0.646 1.0 Fe Fe5 1 0.500 0.791 0.791 1.0 Fe Fe6 1 0.500 0.209 0.209 1.0 Fe Fe7 1 0.500 0.000 0.500 1.0 Fe Fe8 1 0.000 0.000 0.500 1.0 Fe Fe9 1 0.500 0.500 0.000 1.0 Fe Fe10 1 0.000 0.500 0.000 1.0 Si Si11 1 0.733 0.767 0.233 1.0 Si Si12 1 0.267 0.233 0.767 1.0 [/CIF]

MgMn6(O5F)2

P1

triclinic

MgMn6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(3), one O(5), one F(1), and one F(2) atom to form MgO4F2 octahedra that share a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(5)O4F trigonal bipyramids, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(1)O5F octahedra, and an edgeedge with one Mn(6)O5 trigonal bipyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one F(1) atom to form MnO5F octahedra that share a cornercorner with one Mn(5)O4F trigonal bipyramid, corners with three equivalent Mn(6)O5 trigonal bipyramids, an edgeedge with one Mn(2)O4F2 octahedra, an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form MnO4F2 octahedra that share a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(5)O4F trigonal bipyramids, an edgeedge with one Mn(1)O5F octahedra, an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(6)O5 trigonal bipyramids, corners with three equivalent Mn(5)O4F trigonal bipyramids, an edgeedge with one Mn(2)O4F2 octahedra, and an edgeedge with one Mn(1)O5F octahedra. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(7), and one F(2) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(3), one O(6), one O(9), and one F(2) atom to form MnO4F trigonal bipyramids that share a cornercorner with one Mn(1)O5F octahedra, corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O6 octahedra, and an edgeedge with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-63°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Mg(1)O4F2 octahedra, a cornercorner with one Mn(2)O4F2 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O5F octahedra, an edgeedge with one Mg(1)O4F2 octahedra, and an edgeedge with one Mn(5)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted OMgMn3 trigonal pyramids that share a cornercorner with one O(10)MgMn3 trigonal pyramid, corners with three equivalent F(2)MgMn3 trigonal pyramids, and an edgeedge with one O(10)MgMn3 trigonal pyramid. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom to form distorted OMgMn3 trigonal pyramids that share a cornercorner with one O(2)MgMn3 trigonal pyramid, an edgeedge with one O(2)MgMn3 trigonal pyramid, and an edgeedge with one F(2)MgMn3 trigonal pyramid. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom to form FMgMn3 trigonal pyramids that share corners with three equivalent O(2)MgMn3 trigonal pyramids and an edgeedge with one O(10)MgMn3 trigonal pyramid.

MgMn6(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(3), one O(5), one F(1), and one F(2) atom to form MgO4F2 octahedra that share a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(5)O4F trigonal bipyramids, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(1)O5F octahedra, and an edgeedge with one Mn(6)O5 trigonal bipyramid. The Mg(1)-O(10) bond length is 2.04 Å. The Mg(1)-O(2) bond length is 2.12 Å. The Mg(1)-O(3) bond length is 2.11 Å. The Mg(1)-O(5) bond length is 1.97 Å. The Mg(1)-F(1) bond length is 1.97 Å. The Mg(1)-F(2) bond length is 2.15 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one F(1) atom to form MnO5F octahedra that share a cornercorner with one Mn(5)O4F trigonal bipyramid, corners with three equivalent Mn(6)O5 trigonal bipyramids, an edgeedge with one Mn(2)O4F2 octahedra, an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The Mn(1)-O(10) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 2.02 Å. The Mn(1)-O(4) bond length is 1.87 Å. The Mn(1)-O(5) bond length is 1.96 Å. The Mn(1)-O(8) bond length is 1.85 Å. The Mn(1)-F(1) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), one O(6), one O(7), one F(1), and one F(2) atom to form MnO4F2 octahedra that share a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(5)O4F trigonal bipyramids, an edgeedge with one Mn(1)O5F octahedra, an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The Mn(2)-O(2) bond length is 1.91 Å. The Mn(2)-O(5) bond length is 1.90 Å. The Mn(2)-O(6) bond length is 1.87 Å. The Mn(2)-O(7) bond length is 1.88 Å. The Mn(2)-F(1) bond length is 2.14 Å. The Mn(2)-F(2) bond length is 2.15 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(6)O5 trigonal bipyramids, corners with three equivalent Mn(5)O4F trigonal bipyramids, an edgeedge with one Mn(2)O4F2 octahedra, and an edgeedge with one Mn(1)O5F octahedra. The Mn(3)-O(1) bond length is 1.96 Å. The Mn(3)-O(4) bond length is 1.95 Å. The Mn(3)-O(6) bond length is 2.01 Å. The Mn(3)-O(7) bond length is 1.92 Å. The Mn(3)-O(8) bond length is 1.88 Å. The Mn(3)-O(9) bond length is 2.05 Å. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(2), one O(7), and one F(2) atom. The Mn(4)-O(1) bond length is 2.03 Å. The Mn(4)-O(10) bond length is 2.21 Å. The Mn(4)-O(2) bond length is 2.06 Å. The Mn(4)-O(7) bond length is 1.98 Å. The Mn(4)-F(2) bond length is 2.25 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(3), one O(6), one O(9), and one F(2) atom to form MnO4F trigonal bipyramids that share a cornercorner with one Mn(1)O5F octahedra, corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O6 octahedra, and an edgeedge with one Mn(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-63°. The Mn(5)-O(1) bond length is 1.91 Å. The Mn(5)-O(3) bond length is 1.96 Å. The Mn(5)-O(6) bond length is 2.12 Å. The Mn(5)-O(9) bond length is 1.96 Å. The Mn(5)-F(2) bond length is 2.12 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share a cornercorner with one Mg(1)O4F2 octahedra, a cornercorner with one Mn(2)O4F2 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O5F octahedra, an edgeedge with one Mg(1)O4F2 octahedra, and an edgeedge with one Mn(5)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-60°. The Mn(6)-O(10) bond length is 1.95 Å. The Mn(6)-O(2) bond length is 2.01 Å. The Mn(6)-O(3) bond length is 2.02 Å. The Mn(6)-O(4) bond length is 2.07 Å. The Mn(6)-O(9) bond length is 1.92 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom to form distorted OMgMn3 trigonal pyramids that share a cornercorner with one O(10)MgMn3 trigonal pyramid, corners with three equivalent F(2)MgMn3 trigonal pyramids, and an edgeedge with one O(10)MgMn3 trigonal pyramid. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded to one Mg(1), one Mn(1), one Mn(4), and one Mn(6) atom to form distorted OMgMn3 trigonal pyramids that share a cornercorner with one O(2)MgMn3 trigonal pyramid, an edgeedge with one O(2)MgMn3 trigonal pyramid, and an edgeedge with one F(2)MgMn3 trigonal pyramid. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom to form FMgMn3 trigonal pyramids that share corners with three equivalent O(2)MgMn3 trigonal pyramids and an edgeedge with one O(10)MgMn3 trigonal pyramid.

[CIF] data_MgMn6(O5F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.131 _cell_length_b 7.586 _cell_length_c 5.742 _cell_angle_alpha 98.639 _cell_angle_beta 80.985 _cell_angle_gamma 96.139 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6(O5F)2 _chemical_formula_sum 'Mg1 Mn6 O10 F2' _cell_volume 217.434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.988 0.842 0.350 1.0 Mn Mn1 1 0.493 0.004 0.510 1.0 Mn Mn2 1 0.536 0.654 0.152 1.0 Mn Mn3 1 0.514 0.324 0.828 1.0 Mn Mn4 1 0.091 0.624 0.734 1.0 Mn Mn5 1 0.936 0.331 0.306 1.0 Mn Mn6 1 0.947 0.019 0.944 1.0 O O7 1 0.839 0.410 0.636 1.0 O O8 1 0.862 0.765 0.012 1.0 O O9 1 0.828 0.075 0.298 1.0 O O10 1 0.639 0.085 0.790 1.0 O O11 1 0.616 0.763 0.456 1.0 O O12 1 0.663 0.429 0.126 1.0 O O13 1 0.391 0.558 0.874 1.0 O O14 1 0.380 0.230 0.543 1.0 O O15 1 0.158 0.239 0.012 1.0 O O16 1 0.151 0.903 0.657 1.0 F F17 1 0.349 0.898 0.189 1.0 F F18 1 0.146 0.588 0.334 1.0 [/CIF]

Ho3Si

P6_3/mmc

hexagonal

Ho3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. Si(1) is bonded to twelve equivalent Ho(1) atoms to form a mixture of face and corner-sharing SiHo12 cuboctahedra.

Ho3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ho(1) is bonded in a 4-coordinate geometry to four equivalent Si(1) atoms. There are two shorter (3.16 Å) and two longer (3.31 Å) Ho(1)-Si(1) bond lengths. Si(1) is bonded to twelve equivalent Ho(1) atoms to form a mixture of face and corner-sharing SiHo12 cuboctahedra.

[CIF] data_Ho3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.621 _cell_length_b 6.621 _cell_length_c 5.178 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3Si _chemical_formula_sum 'Ho6 Si2' _cell_volume 196.549 _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 Ho Ho0 1 0.175 0.350 0.250 1.0 Ho Ho1 1 0.650 0.825 0.250 1.0 Ho Ho2 1 0.175 0.825 0.250 1.0 Ho Ho3 1 0.825 0.650 0.750 1.0 Ho Ho4 1 0.825 0.175 0.750 1.0 Ho Ho5 1 0.350 0.175 0.750 1.0 Si Si6 1 0.333 0.667 0.750 1.0 Si Si7 1 0.667 0.333 0.250 1.0 [/CIF]

CsNaGe2

P2_1/c

monoclinic

CsNaGe2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Na(1), one Na(2), one Ge(2), one Ge(4), two equivalent Ge(1), and two equivalent Ge(3) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Na(1), one Na(2), two equivalent Ge(1), two equivalent Ge(2), two equivalent Ge(3), and two equivalent Ge(4) atoms. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Ge(2), one Ge(3), two equivalent Ge(1), and two equivalent Ge(4) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), one Ge(1), two equivalent Ge(2), two equivalent Ge(3), and two equivalent Ge(4) atoms. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Na(2), two equivalent Na(1), one Ge(2), one Ge(3), and one Ge(4) atom. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Cs(1), two equivalent Cs(2), one Na(1), two equivalent Na(2), one Ge(1), one Ge(3), and one Ge(4) atom. In the third Ge site, Ge(3) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Na(1), two equivalent Na(2), one Ge(1), one Ge(2), and one Ge(4) atom. In the fourth Ge site, Ge(4) is bonded in a 10-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Na(1), two equivalent Na(2), one Ge(1), one Ge(2), and one Ge(3) atom.

CsNaGe2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Na(1), one Na(2), one Ge(2), one Ge(4), two equivalent Ge(1), and two equivalent Ge(3) atoms. The Cs(1)-Na(1) bond length is 3.68 Å. The Cs(1)-Na(2) bond length is 3.65 Å. The Cs(1)-Ge(2) bond length is 3.89 Å. The Cs(1)-Ge(4) bond length is 4.01 Å. There is one shorter (3.77 Å) and one longer (3.81 Å) Cs(1)-Ge(1) bond length. There is one shorter (3.77 Å) and one longer (4.00 Å) Cs(1)-Ge(3) bond length. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Na(1), one Na(2), two equivalent Ge(1), two equivalent Ge(2), two equivalent Ge(3), and two equivalent Ge(4) atoms. The Cs(2)-Na(1) bond length is 3.72 Å. The Cs(2)-Na(2) bond length is 3.64 Å. There is one shorter (3.86 Å) and one longer (3.94 Å) Cs(2)-Ge(1) bond length. There is one shorter (3.91 Å) and one longer (3.96 Å) Cs(2)-Ge(2) bond length. There is one shorter (3.76 Å) and one longer (4.21 Å) Cs(2)-Ge(3) bond length. There is one shorter (4.08 Å) and one longer (4.10 Å) Cs(2)-Ge(4) bond length. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Ge(2), one Ge(3), two equivalent Ge(1), and two equivalent Ge(4) atoms. The Na(1)-Ge(2) bond length is 3.00 Å. The Na(1)-Ge(3) bond length is 2.94 Å. There is one shorter (3.01 Å) and one longer (3.08 Å) Na(1)-Ge(1) bond length. There is one shorter (3.19 Å) and one longer (3.33 Å) Na(1)-Ge(4) bond length. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), one Ge(1), two equivalent Ge(2), two equivalent Ge(3), and two equivalent Ge(4) atoms. The Na(2)-Ge(1) bond length is 3.24 Å. There is one shorter (3.21 Å) and one longer (3.31 Å) Na(2)-Ge(2) bond length. There is one shorter (3.11 Å) and one longer (3.29 Å) Na(2)-Ge(3) bond length. There is one shorter (3.10 Å) and one longer (3.26 Å) Na(2)-Ge(4) bond length. There are four inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Na(2), two equivalent Na(1), one Ge(2), one Ge(3), and one Ge(4) atom. The Ge(1)-Ge(2) bond length is 2.57 Å. The Ge(1)-Ge(3) bond length is 2.52 Å. The Ge(1)-Ge(4) bond length is 2.61 Å. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Cs(1), two equivalent Cs(2), one Na(1), two equivalent Na(2), one Ge(1), one Ge(3), and one Ge(4) atom. The Ge(2)-Ge(3) bond length is 2.54 Å. The Ge(2)-Ge(4) bond length is 2.59 Å. In the third Ge site, Ge(3) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Na(1), two equivalent Na(2), one Ge(1), one Ge(2), and one Ge(4) atom. The Ge(3)-Ge(4) bond length is 2.60 Å. In the fourth Ge site, Ge(4) is bonded in a 10-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Na(1), two equivalent Na(2), one Ge(1), one Ge(2), and one Ge(3) atom.

[CIF] data_CsNaGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.726 _cell_length_b 8.544 _cell_length_c 13.335 _cell_angle_alpha 68.659 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNaGe2 _chemical_formula_sum 'Cs8 Na8 Ge16' _cell_volume 1032.104 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.981 0.492 0.278 1.0 Cs Cs1 1 0.481 0.508 0.222 1.0 Cs Cs2 1 0.019 0.508 0.722 1.0 Cs Cs3 1 0.519 0.492 0.778 1.0 Cs Cs4 1 0.204 0.654 0.966 1.0 Cs Cs5 1 0.704 0.346 0.534 1.0 Cs Cs6 1 0.796 0.346 0.034 1.0 Cs Cs7 1 0.296 0.654 0.466 1.0 Na Na8 1 0.101 0.054 0.396 1.0 Na Na9 1 0.536 0.950 0.686 1.0 Na Na10 1 0.036 0.050 0.814 1.0 Na Na11 1 0.399 0.054 0.896 1.0 Na Na12 1 0.899 0.946 0.604 1.0 Na Na13 1 0.601 0.946 0.104 1.0 Na Na14 1 0.464 0.050 0.314 1.0 Na Na15 1 0.964 0.950 0.186 1.0 Ge Ge16 1 0.598 0.766 0.941 1.0 Ge Ge17 1 0.165 0.187 0.989 1.0 Ge Ge18 1 0.335 0.187 0.489 1.0 Ge Ge19 1 0.665 0.813 0.511 1.0 Ge Ge20 1 0.690 0.785 0.329 1.0 Ge Ge21 1 0.190 0.215 0.171 1.0 Ge Ge22 1 0.310 0.215 0.671 1.0 Ge Ge23 1 0.810 0.785 0.829 1.0 Ge Ge24 1 0.777 0.056 0.354 1.0 Ge Ge25 1 0.402 0.234 0.059 1.0 Ge Ge26 1 0.902 0.766 0.441 1.0 Ge Ge27 1 0.723 0.056 0.854 1.0 Ge Ge28 1 0.223 0.944 0.646 1.0 Ge Ge29 1 0.277 0.944 0.146 1.0 Ge Ge30 1 0.835 0.813 0.011 1.0 Ge Ge31 1 0.098 0.234 0.559 1.0 [/CIF]

Zr2(ZnGa)3

Pmmm

orthorhombic

Zr2(ZnGa)3 crystallizes in the orthorhombic Pmmm space group. Zr(1) is bonded to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Ga(2), and four equivalent Ga(1) atoms to form ZrZn6Ga6 cuboctahedra that share corners with twelve equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with four equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with two equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, and faces with six equivalent Zr(1)Zn6Ga6 cuboctahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zr(1), four equivalent Zn(3), and four equivalent Ga(1) atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, corners with eight equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. In the second Zn site, Zn(2) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form ZnZr4Ga8 cuboctahedra that share corners with four equivalent Zn(2)Zr4Ga8 cuboctahedra, corners with eight equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. In the third Zn site, Zn(3) is bonded to four equivalent Zr(1), four equivalent Zn(1), and four equivalent Ga(1) atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, corners with eight equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Zr(1), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and two equivalent Ga(2) atoms to form distorted GaZr4Zn6Ga2 cuboctahedra that share corners with twelve equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, edges with four equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with two equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with two equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, and faces with six equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. In the second Ga site, Ga(2) is bonded to four equivalent Zr(1), four equivalent Zn(2), and four equivalent Ga(1) atoms to form distorted GaZr4Zn4Ga4 cuboctahedra that share corners with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, corners with eight equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra.

Zr2(ZnGa)3 crystallizes in the orthorhombic Pmmm space group. Zr(1) is bonded to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Ga(2), and four equivalent Ga(1) atoms to form ZrZn6Ga6 cuboctahedra that share corners with twelve equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with four equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with two equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, and faces with six equivalent Zr(1)Zn6Ga6 cuboctahedra. Both Zr(1)-Zn(1) bond lengths are 2.88 Å. Both Zr(1)-Zn(2) bond lengths are 2.84 Å. Both Zr(1)-Zn(3) bond lengths are 2.89 Å. Both Zr(1)-Ga(2) bond lengths are 2.83 Å. All Zr(1)-Ga(1) bond lengths are 2.84 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zr(1), four equivalent Zn(3), and four equivalent Ga(1) atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, corners with eight equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. All Zn(1)-Zn(3) bond lengths are 2.84 Å. All Zn(1)-Ga(1) bond lengths are 2.82 Å. In the second Zn site, Zn(2) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form ZnZr4Ga8 cuboctahedra that share corners with four equivalent Zn(2)Zr4Ga8 cuboctahedra, corners with eight equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. All Zn(2)-Ga(1) bond lengths are 2.91 Å. All Zn(2)-Ga(2) bond lengths are 2.84 Å. In the third Zn site, Zn(3) is bonded to four equivalent Zr(1), four equivalent Zn(1), and four equivalent Ga(1) atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, corners with eight equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. All Zn(3)-Ga(1) bond lengths are 2.81 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Zr(1), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), and two equivalent Ga(2) atoms to form distorted GaZr4Zn6Ga2 cuboctahedra that share corners with twelve equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, edges with four equivalent Zn(2)Zr4Ga8 cuboctahedra, edges with four equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with two equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with two equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, faces with two equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, and faces with six equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra. Both Ga(1)-Ga(2) bond lengths are 2.92 Å. In the second Ga site, Ga(2) is bonded to four equivalent Zr(1), four equivalent Zn(2), and four equivalent Ga(1) atoms to form distorted GaZr4Zn4Ga4 cuboctahedra that share corners with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, corners with eight equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Zr(1)Zn6Ga6 cuboctahedra, edges with eight equivalent Zn(3)Zr4Zn4Ga4 cuboctahedra, edges with eight equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra, faces with two equivalent Zn(1)Zr4Zn4Ga4 cuboctahedra, faces with four equivalent Zr(1)Zn6Ga6 cuboctahedra, faces with four equivalent Zn(2)Zr4Ga8 cuboctahedra, faces with four equivalent Ga(2)Zr4Zn4Ga4 cuboctahedra, and faces with four equivalent Ga(1)Zr4Zn6Ga2 cuboctahedra.

[CIF] data_Zr2(ZnGa)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.994 _cell_length_b 4.033 _cell_length_c 8.166 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2(ZnGa)3 _chemical_formula_sum 'Zr2 Zn3 Ga3' _cell_volume 131.542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.000 0.000 0.754 1.0 Zr Zr1 1 0.000 0.000 0.246 1.0 Zn Zn2 1 0.500 0.000 0.500 1.0 Zn Zn3 1 0.000 0.500 0.000 1.0 Zn Zn4 1 0.000 0.500 0.500 1.0 Ga Ga5 1 0.500 0.500 0.741 1.0 Ga Ga6 1 0.500 0.500 0.259 1.0 Ga Ga7 1 0.500 0.000 0.000 1.0 [/CIF]

Rb2AgInI6

Fm-3m

cubic

Rb2AgInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent I(1) atoms to form RbI12 cuboctahedra that share corners with twelve equivalent Rb(1)I12 cuboctahedra, faces with six equivalent Rb(1)I12 cuboctahedra, faces with four equivalent Ag(1)I6 octahedra, and faces with four equivalent In(1)I6 octahedra. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent In(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent I(1) atoms to form InI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. I(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Ag(1), and one In(1) atom.

Rb2AgInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent I(1) atoms to form RbI12 cuboctahedra that share corners with twelve equivalent Rb(1)I12 cuboctahedra, faces with six equivalent Rb(1)I12 cuboctahedra, faces with four equivalent Ag(1)I6 octahedra, and faces with four equivalent In(1)I6 octahedra. All Rb(1)-I(1) bond lengths are 4.23 Å. Ag(1) is bonded to six equivalent I(1) atoms to form AgI6 octahedra that share corners with six equivalent In(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-I(1) bond lengths are 3.01 Å. In(1) is bonded to six equivalent I(1) atoms to form InI6 octahedra that share corners with six equivalent Ag(1)I6 octahedra and faces with eight equivalent Rb(1)I12 cuboctahedra. The corner-sharing octahedra are not tilted. All In(1)-I(1) bond lengths are 2.97 Å. I(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Ag(1), and one In(1) atom.

[CIF] data_Rb2InAgI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.459 _cell_length_b 8.459 _cell_length_c 8.459 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2InAgI6 _chemical_formula_sum 'Rb2 In1 Ag1 I6' _cell_volume 427.946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 I I4 1 0.752 0.248 0.248 1.0 I I5 1 0.248 0.248 0.752 1.0 I I6 1 0.248 0.752 0.752 1.0 I I7 1 0.248 0.752 0.248 1.0 I I8 1 0.752 0.248 0.752 1.0 I I9 1 0.752 0.752 0.248 1.0 [/CIF]

(Na)2AgTlF6

Fm-3m

cubic

(Na)2AgTlF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a AgTlF6 framework. In the AgTlF6 framework, Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Ag(1) and one Tl(1) atom.

(Na)2AgTlF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a AgTlF6 framework. In the AgTlF6 framework, Ag(1) is bonded to six equivalent F(1) atoms to form AgF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedra are not tilted. All Ag(1)-F(1) bond lengths are 2.34 Å. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Ag(1)F6 octahedra. The corner-sharing octahedra are not tilted. All Tl(1)-F(1) bond lengths are 2.20 Å. F(1) is bonded in a linear geometry to one Ag(1) and one Tl(1) atom.

[CIF] data_Na2TlAgF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.414 _cell_length_b 6.414 _cell_length_c 6.414 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TlAgF6 _chemical_formula_sum 'Na2 Tl1 Ag1 F6' _cell_volume 186.552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.750 0.750 0.750 1.0 Na Na1 1 0.250 0.250 0.250 1.0 Tl Tl2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 F F4 1 0.757 0.243 0.243 1.0 F F5 1 0.243 0.243 0.757 1.0 F F6 1 0.243 0.757 0.757 1.0 F F7 1 0.243 0.757 0.243 1.0 F F8 1 0.757 0.243 0.757 1.0 F F9 1 0.757 0.757 0.243 1.0 [/CIF]

SmNbO4

C2/c

monoclinic

SmNbO4 crystallizes in the monoclinic C2/c space group. Sm(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sm(1) and one Nb(1) atom.

SmNbO4 crystallizes in the monoclinic C2/c space group. Sm(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.40 Å) and two longer (2.47 Å) Sm(1)-O(1) bond lengths. There are two shorter (2.38 Å) and two longer (2.43 Å) Sm(1)-O(2) bond lengths. Nb(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Nb(1)-O(2) bond lengths are 1.87 Å. There are two shorter (1.94 Å) and two longer (2.49 Å) Nb(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sm(1) and one Nb(1) atom.

[CIF] data_SmNbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.167 _cell_length_b 5.422 _cell_length_c 6.671 _cell_angle_alpha 112.211 _cell_angle_beta 110.939 _cell_angle_gamma 94.211 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmNbO4 _chemical_formula_sum 'Sm2 Nb2 O8' _cell_volume 156.829 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.379 0.629 0.758 1.0 Sm Sm1 1 0.621 0.371 0.242 1.0 Nb Nb2 1 0.856 0.106 0.712 1.0 Nb Nb3 1 0.144 0.894 0.288 1.0 O O4 1 0.987 0.788 0.564 1.0 O O5 1 0.577 0.276 0.564 1.0 O O6 1 0.013 0.212 0.436 1.0 O O7 1 0.423 0.724 0.436 1.0 O O8 1 0.205 0.365 0.918 1.0 O O9 1 0.713 0.053 0.918 1.0 O O10 1 0.795 0.635 0.082 1.0 O O11 1 0.287 0.947 0.082 1.0 [/CIF]

K8La(PSe4)4

I222

orthorhombic

K8La(PSe4)4 crystallizes in the orthorhombic I222 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), three equivalent Se(2), and three equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. La(1) is bonded to four equivalent Se(1) and four equivalent Se(2) atoms to form distorted LaSe8 hexagonal bipyramids that share edges with four equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form PSe4 tetrahedra that share an edgeedge with one La(1)Se8 hexagonal bipyramid. There are four inequivalent Se sites. In the first Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(1) atom. In the second Se site, Se(4) is bonded to one K(1), two equivalent K(2), two equivalent K(3), and one P(1) atom to form a mixture of distorted edge and corner-sharing SeK5P octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the third Se site, Se(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one La(1), and one P(1) atom. In the fourth Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent K(1), one La(1), and one P(1) atom.

K8La(PSe4)4 crystallizes in the orthorhombic I222 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), three equivalent Se(2), and three equivalent Se(3) atoms. The K(1)-Se(1) bond length is 3.29 Å. The K(1)-Se(4) bond length is 3.63 Å. There are a spread of K(1)-Se(2) bond distances ranging from 3.50-3.57 Å. There are a spread of K(1)-Se(3) bond distances ranging from 3.38-3.59 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. Both K(2)-Se(1) bond lengths are 3.57 Å. There are two shorter (3.45 Å) and two longer (3.53 Å) K(2)-Se(4) bond lengths. In the third K site, K(3) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(4) atoms. Both K(3)-Se(1) bond lengths are 3.72 Å. There are two shorter (3.47 Å) and two longer (3.53 Å) K(3)-Se(4) bond lengths. La(1) is bonded to four equivalent Se(1) and four equivalent Se(2) atoms to form distorted LaSe8 hexagonal bipyramids that share edges with four equivalent P(1)Se4 tetrahedra. All La(1)-Se(1) bond lengths are 3.17 Å. All La(1)-Se(2) bond lengths are 3.17 Å. P(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form PSe4 tetrahedra that share an edgeedge with one La(1)Se8 hexagonal bipyramid. The P(1)-Se(1) bond length is 2.22 Å. The P(1)-Se(2) bond length is 2.25 Å. The P(1)-Se(3) bond length is 2.22 Å. The P(1)-Se(4) bond length is 2.23 Å. There are four inequivalent Se sites. In the first Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(1) atom. In the second Se site, Se(4) is bonded to one K(1), two equivalent K(2), two equivalent K(3), and one P(1) atom to form a mixture of distorted edge and corner-sharing SeK5P octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the third Se site, Se(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(3), one La(1), and one P(1) atom. In the fourth Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent K(1), one La(1), and one P(1) atom.

[CIF] data_K8La(PSe4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.836 _cell_length_b 11.836 _cell_length_c 11.836 _cell_angle_alpha 133.790 _cell_angle_beta 127.989 _cell_angle_gamma 72.090 _symmetry_Int_Tables_number 1 _chemical_formula_structural K8La(PSe4)4 _chemical_formula_sum 'K8 La1 P4 Se16' _cell_volume 922.594 _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 K K0 1 0.836 0.203 0.875 1.0 K K1 1 0.672 0.797 0.633 1.0 K K2 1 0.164 0.039 0.367 1.0 K K3 1 0.328 0.961 0.125 1.0 K K4 1 0.743 0.743 0.000 1.0 K K5 1 0.257 0.257 0.000 1.0 K K6 1 0.765 0.265 0.500 1.0 K K7 1 0.235 0.735 0.500 1.0 La La8 1 0.500 0.500 0.000 1.0 P P9 1 0.378 0.421 0.546 1.0 P P10 1 0.125 0.579 0.958 1.0 P P11 1 0.622 0.168 0.042 1.0 P P12 1 0.875 0.832 0.454 1.0 Se Se13 1 0.840 0.577 0.204 1.0 Se Se14 1 0.627 0.423 0.262 1.0 Se Se15 1 0.160 0.365 0.738 1.0 Se Se16 1 0.373 0.635 0.796 1.0 Se Se17 1 0.497 0.276 0.630 1.0 Se Se18 1 0.354 0.724 0.222 1.0 Se Se19 1 0.503 0.132 0.778 1.0 Se Se20 1 0.646 0.868 0.370 1.0 Se Se21 1 0.000 0.729 0.888 1.0 Se Se22 1 0.158 0.271 0.271 1.0 Se Se23 1 1.000 0.887 0.729 1.0 Se Se24 1 0.842 0.113 0.112 1.0 Se Se25 1 0.490 0.483 0.493 1.0 Se Se26 1 0.009 0.517 0.007 1.0 Se Se27 1 0.510 0.002 0.993 1.0 Se Se28 1 0.991 0.998 0.507 1.0 [/CIF]

La2O2CO3

Ama2

orthorhombic

La2O2CO3 crystallizes in the orthorhombic Ama2 space group. La(1) is bonded in a distorted body-centered cubic geometry to one O(3), three equivalent O(1), and four equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent La(1) and one C(1) atom. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(1) atom.

La2O2CO3 crystallizes in the orthorhombic Ama2 space group. La(1) is bonded in a distorted body-centered cubic geometry to one O(3), three equivalent O(1), and four equivalent O(2) atoms. The La(1)-O(3) bond length is 2.55 Å. There are a spread of La(1)-O(1) bond distances ranging from 2.66-2.84 Å. There are a spread of La(1)-O(2) bond distances ranging from 2.42-2.46 Å. C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. The C(1)-O(3) bond length is 1.29 Å. Both C(1)-O(1) bond lengths are 1.30 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent La(1) and one C(1) atom. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(1) atom.

[CIF] data_La2CO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.100 _cell_length_b 4.100 _cell_length_c 15.980 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.244 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CO5 _chemical_formula_sum 'La4 C2 O10' _cell_volume 234.345 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.665 0.332 0.405 1.0 La La1 1 0.332 0.665 0.595 1.0 La La2 1 0.332 0.665 0.905 1.0 La La3 1 0.665 0.332 0.095 1.0 C C4 1 0.135 0.068 0.250 1.0 C C5 1 0.068 0.135 0.750 1.0 O O6 1 0.964 0.981 0.322 1.0 O O7 1 0.981 0.964 0.678 1.0 O O8 1 0.981 0.964 0.822 1.0 O O9 1 0.964 0.981 0.178 1.0 O O10 1 0.665 0.331 0.943 1.0 O O11 1 0.331 0.665 0.057 1.0 O O12 1 0.331 0.665 0.443 1.0 O O13 1 0.665 0.331 0.557 1.0 O O14 1 0.495 0.249 0.250 1.0 O O15 1 0.249 0.495 0.750 1.0 [/CIF]

Mg5Ce2Au

R-3m

trigonal

Mg5Ce2Au crystallizes in the trigonal R-3m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Mg(3), four equivalent Ce(1), and three equivalent Au(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to three equivalent Mg(3), four equivalent Ce(1), and one Au(1) atom. In the third Mg site, Mg(3) is bonded in a 14-coordinate geometry to two equivalent Mg(1), six equivalent Mg(2), and six equivalent Ce(1) atoms. Ce(1) is bonded in a 14-coordinate geometry to three equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and three equivalent Au(1) atoms. Au(1) is bonded in a body-centered cubic geometry to two equivalent Mg(2), six equivalent Mg(1), and six equivalent Ce(1) atoms.

Mg5Ce2Au crystallizes in the trigonal R-3m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Mg(3), four equivalent Ce(1), and three equivalent Au(1) atoms. The Mg(1)-Mg(3) bond length is 3.23 Å. There is one shorter (3.11 Å) and three longer (3.19 Å) Mg(1)-Ce(1) bond lengths. All Mg(1)-Au(1) bond lengths are 3.11 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to three equivalent Mg(3), four equivalent Ce(1), and one Au(1) atom. All Mg(2)-Mg(3) bond lengths are 3.17 Å. There are three shorter (3.09 Å) and one longer (3.18 Å) Mg(2)-Ce(1) bond length. The Mg(2)-Au(1) bond length is 3.05 Å. In the third Mg site, Mg(3) is bonded in a 14-coordinate geometry to two equivalent Mg(1), six equivalent Mg(2), and six equivalent Ce(1) atoms. All Mg(3)-Ce(1) bond lengths are 3.59 Å. Ce(1) is bonded in a 14-coordinate geometry to three equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and three equivalent Au(1) atoms. All Ce(1)-Au(1) bond lengths are 3.65 Å. Au(1) is bonded in a body-centered cubic geometry to two equivalent Mg(2), six equivalent Mg(1), and six equivalent Ce(1) atoms.

[CIF] data_Ce2Mg5Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.895 _cell_length_b 8.895 _cell_length_c 8.895 _cell_angle_alpha 33.420 _cell_angle_beta 33.420 _cell_angle_gamma 33.420 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2Mg5Au _chemical_formula_sum 'Ce2 Mg5 Au1' _cell_volume 190.101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.252 0.252 0.252 1.0 Ce Ce1 1 0.748 0.748 0.748 1.0 Mg Mg2 1 0.871 0.871 0.871 1.0 Mg Mg3 1 0.379 0.379 0.379 1.0 Mg Mg4 1 0.129 0.129 0.129 1.0 Mg Mg5 1 0.621 0.621 0.621 1.0 Mg Mg6 1 0.000 0.000 0.000 1.0 Au Au7 1 0.500 0.500 0.500 1.0 [/CIF]

LuTiTaO6

P2_1/c

monoclinic

LuTiTaO6 crystallizes in the monoclinic P2_1/c space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. Ta(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(1) and one Ta(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Ta(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Lu(1), one Ti(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Lu(1), one Ti(1), and one Ta(1) atom.

LuTiTaO6 crystallizes in the monoclinic P2_1/c space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There is one shorter (2.21 Å) and one longer (2.33 Å) Lu(1)-O(1) bond length. There is one shorter (2.24 Å) and one longer (2.32 Å) Lu(1)-O(2) bond length. There is one shorter (2.26 Å) and one longer (2.63 Å) Lu(1)-O(5) bond length. There is one shorter (2.26 Å) and one longer (2.59 Å) Lu(1)-O(6) bond length. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. The Ti(1)-O(1) bond length is 1.79 Å. The Ti(1)-O(4) bond length is 2.07 Å. The Ti(1)-O(5) bond length is 1.94 Å. The Ti(1)-O(6) bond length is 2.08 Å. There is one shorter (1.91 Å) and one longer (2.31 Å) Ti(1)-O(3) bond length. Ta(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. The Ta(1)-O(2) bond length is 1.87 Å. The Ta(1)-O(3) bond length is 2.01 Å. The Ta(1)-O(5) bond length is 2.08 Å. The Ta(1)-O(6) bond length is 1.99 Å. There is one shorter (1.94 Å) and one longer (2.21 Å) Ta(1)-O(4) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu(1) and one Ta(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Ta(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Lu(1), one Ti(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Lu(1), one Ti(1), and one Ta(1) atom.

[CIF] data_LuTaTiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.619 _cell_length_b 5.177 _cell_length_c 5.581 _cell_angle_alpha 89.781 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTaTiO6 _chemical_formula_sum 'Lu4 Ta4 Ti4 O24' _cell_volume 422.401 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.000 0.746 0.774 1.0 Lu Lu1 1 0.500 0.254 0.726 1.0 Lu Lu2 1 1.000 0.254 0.226 1.0 Lu Lu3 1 0.500 0.746 0.274 1.0 Ta Ta4 1 0.333 0.820 0.822 1.0 Ta Ta5 1 0.833 0.180 0.678 1.0 Ta Ta6 1 0.667 0.180 0.178 1.0 Ta Ta7 1 0.167 0.820 0.322 1.0 Ti Ti8 1 0.164 0.315 0.687 1.0 Ti Ti9 1 0.664 0.685 0.813 1.0 Ti Ti10 1 0.836 0.685 0.313 1.0 Ti Ti11 1 0.336 0.315 0.187 1.0 O O12 1 0.084 0.422 0.909 1.0 O O13 1 0.417 0.922 0.589 1.0 O O14 1 0.584 0.578 0.591 1.0 O O15 1 0.917 0.078 0.911 1.0 O O16 1 0.916 0.578 0.091 1.0 O O17 1 0.583 0.078 0.411 1.0 O O18 1 0.416 0.422 0.409 1.0 O O19 1 0.083 0.922 0.089 1.0 O O20 1 0.259 0.145 0.863 1.0 O O21 1 0.239 0.648 0.632 1.0 O O22 1 0.759 0.855 0.637 1.0 O O23 1 0.739 0.352 0.868 1.0 O O24 1 0.741 0.855 0.137 1.0 O O25 1 0.761 0.352 0.368 1.0 O O26 1 0.241 0.145 0.363 1.0 O O27 1 0.261 0.648 0.132 1.0 O O28 1 0.908 0.974 0.428 1.0 O O29 1 0.591 0.475 0.068 1.0 O O30 1 0.408 0.026 0.072 1.0 O O31 1 0.091 0.525 0.432 1.0 O O32 1 0.092 0.026 0.572 1.0 O O33 1 0.409 0.525 0.932 1.0 O O34 1 0.592 0.974 0.928 1.0 O O35 1 0.909 0.475 0.568 1.0 [/CIF]

Li8Fe(O2F)2

P-1

triclinic

Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share a cornercorner with one Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(5)O3F tetrahedra, an edgeedge with one Li(3)O3F tetrahedra, and an edgeedge with one Li(6)O3F tetrahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(4), two equivalent O(3), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra, an edgeedge with one Li(7)O2F2 tetrahedra, an edgeedge with one Li(1)O3F tetrahedra, an edgeedge with one Li(5)O3F tetrahedra, and an edgeedge with one Li(8)O3F tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one F(1), and one F(2) atom. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra, an edgeedge with one Li(3)O3F tetrahedra, and an edgeedge with one Li(6)O3F tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(4), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, an edgeedge with one Li(7)O2F2 tetrahedra, an edgeedge with one Li(1)O3F tetrahedra, an edgeedge with one Li(5)O3F tetrahedra, and an edgeedge with one Li(8)O3F tetrahedra. In the seventh Li site, Li(7) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing LiO2F2 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form distorted LiO3F tetrahedra that share a cornercorner with one Li(7)O2F2 tetrahedra, a cornercorner with one Li(1)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra, an edgeedge with one Li(3)O3F tetrahedra, an edgeedge with one Li(6)O3F tetrahedra, and an edgeedge with one Li(8)O3F tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(6), one Li(8), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), two equivalent Li(8), and one Fe(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Li(7), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLi5Fe pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Li(7), and one Fe(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Li(7), and one Li(8) atom.

Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form LiO3F tetrahedra that share a cornercorner with one Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(5)O3F tetrahedra, an edgeedge with one Li(3)O3F tetrahedra, and an edgeedge with one Li(6)O3F tetrahedra. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.95 Å. The Li(1)-O(4) bond length is 2.00 Å. The Li(1)-F(1) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(4), two equivalent O(3), and one F(1) atom. The Li(2)-O(4) bond length is 2.03 Å. There is one shorter (1.98 Å) and one longer (2.03 Å) Li(2)-O(3) bond length. The Li(2)-F(1) bond length is 2.24 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one F(2) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(6)O3F tetrahedra, an edgeedge with one Li(7)O2F2 tetrahedra, an edgeedge with one Li(1)O3F tetrahedra, an edgeedge with one Li(5)O3F tetrahedra, and an edgeedge with one Li(8)O3F tetrahedra. The Li(3)-O(1) bond length is 2.00 Å. The Li(3)-O(2) bond length is 2.00 Å. The Li(3)-O(3) bond length is 2.07 Å. The Li(3)-F(2) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one F(1), and one F(2) atom. The Li(4)-O(1) bond length is 1.93 Å. The Li(4)-O(2) bond length is 1.87 Å. The Li(4)-F(1) bond length is 2.10 Å. The Li(4)-F(2) bond length is 1.98 Å. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(7)O2F2 tetrahedra, corners with three equivalent Li(1)O3F tetrahedra, an edgeedge with one Li(3)O3F tetrahedra, and an edgeedge with one Li(6)O3F tetrahedra. The Li(5)-O(2) bond length is 2.22 Å. The Li(5)-O(3) bond length is 1.90 Å. The Li(5)-O(4) bond length is 1.90 Å. The Li(5)-F(1) bond length is 1.97 Å. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(4), and one F(2) atom to form LiO3F tetrahedra that share corners with two equivalent Li(8)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, an edgeedge with one Li(7)O2F2 tetrahedra, an edgeedge with one Li(1)O3F tetrahedra, an edgeedge with one Li(5)O3F tetrahedra, and an edgeedge with one Li(8)O3F tetrahedra. The Li(6)-O(1) bond length is 1.93 Å. The Li(6)-O(2) bond length is 1.93 Å. The Li(6)-O(4) bond length is 1.97 Å. The Li(6)-F(2) bond length is 1.97 Å. In the seventh Li site, Li(7) is bonded to one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing LiO2F2 tetrahedra. The Li(7)-O(3) bond length is 1.91 Å. The Li(7)-O(4) bond length is 1.96 Å. The Li(7)-F(1) bond length is 1.90 Å. The Li(7)-F(2) bond length is 1.98 Å. In the eighth Li site, Li(8) is bonded to one O(1), two equivalent O(2), and one F(2) atom to form distorted LiO3F tetrahedra that share a cornercorner with one Li(7)O2F2 tetrahedra, a cornercorner with one Li(1)O3F tetrahedra, corners with two equivalent Li(3)O3F tetrahedra, corners with two equivalent Li(5)O3F tetrahedra, corners with two equivalent Li(6)O3F tetrahedra, an edgeedge with one Li(3)O3F tetrahedra, an edgeedge with one Li(6)O3F tetrahedra, and an edgeedge with one Li(8)O3F tetrahedra. The Li(8)-O(1) bond length is 1.97 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(8)-O(2) bond length. The Li(8)-F(2) bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms. Both Fe(1)-O(3) bond lengths are 2.44 Å. Both Fe(1)-O(4) bond lengths are 1.97 Å. Both Fe(1)-F(1) bond lengths are 2.50 Å. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Fe(2)-O(1) bond lengths are 1.94 Å. Both Fe(2)-O(2) bond lengths are 2.37 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(6), one Li(8), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), two equivalent Li(8), and one Fe(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(7), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), one Li(6), one Li(7), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLi5Fe pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Li(7), and one Fe(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Li(7), and one Li(8) atom.

[CIF] data_Li8Fe(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.449 _cell_length_b 5.592 _cell_length_c 11.004 _cell_angle_alpha 101.613 _cell_angle_beta 84.811 _cell_angle_gamma 117.402 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8Fe(O2F)2 _chemical_formula_sum 'Li16 Fe2 O8 F4' _cell_volume 291.584 _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 0.715 0.564 0.815 1.0 Li Li1 1 0.437 0.665 0.966 1.0 Li Li2 1 0.369 0.196 0.686 1.0 Li Li3 1 0.085 0.589 0.665 1.0 Li Li4 1 0.574 0.034 0.175 1.0 Li Li5 1 0.263 0.132 0.311 1.0 Li Li6 1 0.042 0.274 0.832 1.0 Li Li7 1 0.282 0.834 0.453 1.0 Li Li8 1 0.718 0.166 0.547 1.0 Li Li9 1 0.958 0.726 0.168 1.0 Li Li10 1 0.737 0.868 0.689 1.0 Li Li11 1 0.631 0.804 0.314 1.0 Li Li12 1 0.426 0.966 0.825 1.0 Li Li13 1 0.915 0.411 0.335 1.0 Li Li14 1 0.563 0.335 0.034 1.0 Li Li15 1 0.285 0.436 0.185 1.0 Fe Fe16 1 0.000 0.000 0.000 1.0 Fe Fe17 1 0.500 0.500 0.500 1.0 O O18 1 0.709 0.505 0.635 1.0 O O19 1 0.578 0.138 0.381 1.0 O O20 1 0.378 0.287 0.878 1.0 O O21 1 0.263 0.064 0.128 1.0 O O22 1 0.737 0.936 0.872 1.0 O O23 1 0.622 0.713 0.122 1.0 O O24 1 0.422 0.862 0.619 1.0 O O25 1 0.291 0.495 0.365 1.0 F F26 1 0.093 0.640 0.859 1.0 F F27 1 0.037 0.211 0.648 1.0 F F28 1 0.963 0.789 0.352 1.0 F F29 1 0.907 0.360 0.141 1.0 [/CIF]

NpPa3

I4/mmm

tetragonal

NpPa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Np(1) is bonded to four equivalent Pa(2) and eight equivalent Pa(1) atoms to form NpPa12 cuboctahedra that share corners with four equivalent Np(1)Pa12 cuboctahedra, corners with eight equivalent Pa(2)Np4Pa8 cuboctahedra, edges with eight equivalent Np(1)Pa12 cuboctahedra, edges with sixteen equivalent Pa(1)Np4Pa8 cuboctahedra, faces with four equivalent Np(1)Pa12 cuboctahedra, faces with six equivalent Pa(2)Np4Pa8 cuboctahedra, and faces with eight equivalent Pa(1)Np4Pa8 cuboctahedra. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded to four equivalent Np(1), four equivalent Pa(1), and four equivalent Pa(2) atoms to form PaNp4Pa8 cuboctahedra that share corners with twelve equivalent Pa(1)Np4Pa8 cuboctahedra, edges with eight equivalent Np(1)Pa12 cuboctahedra, edges with eight equivalent Pa(1)Np4Pa8 cuboctahedra, edges with eight equivalent Pa(2)Np4Pa8 cuboctahedra, faces with four equivalent Np(1)Pa12 cuboctahedra, faces with four equivalent Pa(2)Np4Pa8 cuboctahedra, and faces with ten equivalent Pa(1)Np4Pa8 cuboctahedra. In the second Pa site, Pa(2) is bonded to four equivalent Np(1) and eight equivalent Pa(1) atoms to form distorted PaNp4Pa8 cuboctahedra that share corners with four equivalent Pa(2)Np4Pa8 cuboctahedra, corners with eight equivalent Np(1)Pa12 cuboctahedra, edges with eight equivalent Pa(2)Np4Pa8 cuboctahedra, edges with sixteen equivalent Pa(1)Np4Pa8 cuboctahedra, faces with four equivalent Pa(2)Np4Pa8 cuboctahedra, faces with six equivalent Np(1)Pa12 cuboctahedra, and faces with eight equivalent Pa(1)Np4Pa8 cuboctahedra.

NpPa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Np(1) is bonded to four equivalent Pa(2) and eight equivalent Pa(1) atoms to form NpPa12 cuboctahedra that share corners with four equivalent Np(1)Pa12 cuboctahedra, corners with eight equivalent Pa(2)Np4Pa8 cuboctahedra, edges with eight equivalent Np(1)Pa12 cuboctahedra, edges with sixteen equivalent Pa(1)Np4Pa8 cuboctahedra, faces with four equivalent Np(1)Pa12 cuboctahedra, faces with six equivalent Pa(2)Np4Pa8 cuboctahedra, and faces with eight equivalent Pa(1)Np4Pa8 cuboctahedra. All Np(1)-Pa(2) bond lengths are 3.06 Å. All Np(1)-Pa(1) bond lengths are 3.29 Å. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded to four equivalent Np(1), four equivalent Pa(1), and four equivalent Pa(2) atoms to form PaNp4Pa8 cuboctahedra that share corners with twelve equivalent Pa(1)Np4Pa8 cuboctahedra, edges with eight equivalent Np(1)Pa12 cuboctahedra, edges with eight equivalent Pa(1)Np4Pa8 cuboctahedra, edges with eight equivalent Pa(2)Np4Pa8 cuboctahedra, faces with four equivalent Np(1)Pa12 cuboctahedra, faces with four equivalent Pa(2)Np4Pa8 cuboctahedra, and faces with ten equivalent Pa(1)Np4Pa8 cuboctahedra. All Pa(1)-Pa(1) bond lengths are 3.06 Å. All Pa(1)-Pa(2) bond lengths are 3.29 Å. In the second Pa site, Pa(2) is bonded to four equivalent Np(1) and eight equivalent Pa(1) atoms to form distorted PaNp4Pa8 cuboctahedra that share corners with four equivalent Pa(2)Np4Pa8 cuboctahedra, corners with eight equivalent Np(1)Pa12 cuboctahedra, edges with eight equivalent Pa(2)Np4Pa8 cuboctahedra, edges with sixteen equivalent Pa(1)Np4Pa8 cuboctahedra, faces with four equivalent Pa(2)Np4Pa8 cuboctahedra, faces with six equivalent Np(1)Pa12 cuboctahedra, and faces with eight equivalent Pa(1)Np4Pa8 cuboctahedra.

[CIF] data_NpPa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.822 _cell_length_b 5.822 _cell_length_c 5.822 _cell_angle_alpha 136.381 _cell_angle_beta 136.381 _cell_angle_gamma 63.391 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpPa3 _chemical_formula_sum 'Np1 Pa3' _cell_volume 92.693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.000 0.000 0.000 1.0 Pa Pa1 1 0.750 0.250 0.500 1.0 Pa Pa2 1 0.250 0.750 0.500 1.0 Pa Pa3 1 0.500 0.500 0.000 1.0 [/CIF]

MgFeF4

P1

triclinic

MgFeF4 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the second F site, F(2) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the third F site, F(3) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the fourth F site, F(4) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the fifth F site, F(5) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the sixth F site, F(6) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the seventh F site, F(7) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the eighth F site, F(8) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra.

MgFeF4 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. The Mg(1)-F(1) bond length is 2.14 Å. The Mg(1)-F(2) bond length is 2.20 Å. The Mg(1)-F(3) bond length is 2.22 Å. The Mg(1)-F(4) bond length is 2.12 Å. The Mg(1)-F(5) bond length is 2.14 Å. The Mg(1)-F(6) bond length is 2.18 Å. The Mg(1)-F(7) bond length is 2.22 Å. The Mg(1)-F(8) bond length is 2.15 Å. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. The Mg(2)-F(1) bond length is 2.19 Å. The Mg(2)-F(2) bond length is 2.14 Å. The Mg(2)-F(3) bond length is 2.14 Å. The Mg(2)-F(4) bond length is 2.22 Å. The Mg(2)-F(5) bond length is 2.18 Å. The Mg(2)-F(6) bond length is 2.17 Å. The Mg(2)-F(7) bond length is 2.14 Å. The Mg(2)-F(8) bond length is 2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. The Fe(1)-F(1) bond length is 2.11 Å. The Fe(1)-F(2) bond length is 2.10 Å. The Fe(1)-F(3) bond length is 2.11 Å. The Fe(1)-F(4) bond length is 2.39 Å. The Fe(1)-F(5) bond length is 2.10 Å. The Fe(1)-F(6) bond length is 2.36 Å. The Fe(1)-F(7) bond length is 2.34 Å. The Fe(1)-F(8) bond length is 2.37 Å. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to one F(1), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom. The Fe(2)-F(1) bond length is 2.37 Å. The Fe(2)-F(2) bond length is 2.38 Å. The Fe(2)-F(3) bond length is 2.34 Å. The Fe(2)-F(4) bond length is 2.10 Å. The Fe(2)-F(5) bond length is 2.38 Å. The Fe(2)-F(6) bond length is 2.10 Å. The Fe(2)-F(7) bond length is 2.10 Å. The Fe(2)-F(8) bond length is 2.11 Å. There are eight inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the second F site, F(2) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the third F site, F(3) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the fourth F site, F(4) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the fifth F site, F(5) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the sixth F site, F(6) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the seventh F site, F(7) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra. In the eighth F site, F(8) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing FMg2Fe2 tetrahedra.

[CIF] data_MgFeF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.066 _cell_length_b 5.045 _cell_length_c 6.234 _cell_angle_alpha 113.657 _cell_angle_beta 113.933 _cell_angle_gamma 89.929 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeF4 _chemical_formula_sum 'Mg2 Fe2 F8' _cell_volume 130.895 _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 0.252 0.249 0.499 1.0 Mg Mg1 1 0.751 0.749 0.499 1.0 Fe Fe2 1 0.000 0.501 0.001 1.0 Fe Fe3 1 0.499 0.998 0.998 1.0 F F4 1 0.907 0.396 0.262 1.0 F F5 1 0.652 0.138 0.739 1.0 F F6 1 0.096 0.605 0.741 1.0 F F7 1 0.150 0.102 0.735 1.0 F F8 1 0.355 0.859 0.263 1.0 F F9 1 0.406 0.358 0.259 1.0 F F10 1 0.852 0.894 0.257 1.0 F F11 1 0.593 0.637 0.736 1.0 [/CIF]

CoIn2S4

Fd-3m

cubic

CoIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Co(1) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with twelve equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. In(1) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Co(1)S4 tetrahedra and edges with six equivalent In(1)S6 octahedra. S(1) is bonded in a rectangular see-saw-like geometry to one Co(1) and three equivalent In(1) atoms.

CoIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Co(1) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with twelve equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Co(1)-S(1) bond lengths are 2.31 Å. In(1) is bonded to six equivalent S(1) atoms to form InS6 octahedra that share corners with six equivalent Co(1)S4 tetrahedra and edges with six equivalent In(1)S6 octahedra. All In(1)-S(1) bond lengths are 2.65 Å. S(1) is bonded in a rectangular see-saw-like geometry to one Co(1) and three equivalent In(1) atoms.

[CIF] data_In2CoS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.502 _cell_length_b 7.502 _cell_length_c 7.502 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2CoS4 _chemical_formula_sum 'In4 Co2 S8' _cell_volume 298.599 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.625 0.125 0.125 1.0 In In1 1 0.125 0.125 0.125 1.0 In In2 1 0.125 0.625 0.125 1.0 In In3 1 0.125 0.125 0.625 1.0 Co Co4 1 0.500 0.500 0.500 1.0 Co Co5 1 0.750 0.750 0.750 1.0 S S6 1 0.374 0.374 0.374 1.0 S S7 1 0.373 0.876 0.876 1.0 S S8 1 0.876 0.876 0.373 1.0 S S9 1 0.876 0.373 0.876 1.0 S S10 1 0.374 0.374 0.877 1.0 S S11 1 0.374 0.877 0.374 1.0 S S12 1 0.876 0.876 0.876 1.0 S S13 1 0.877 0.374 0.374 1.0 [/CIF]

NaLi(WO3)4

Amm2

orthorhombic

NaLi(WO3)4 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 18-34°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Na(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent W(1) atoms. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1) and two equivalent W(1) atoms.

NaLi(WO3)4 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Both Na(1)-O(3) bond lengths are 2.67 Å. All Na(1)-O(1) bond lengths are 2.46 Å. There are two shorter (2.60 Å) and two longer (2.85 Å) Na(1)-O(4) bond lengths. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. Both Li(1)-O(2) bond lengths are 2.24 Å. Both Li(1)-O(5) bond lengths are 2.27 Å. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 18-34°. The W(1)-O(2) bond length is 1.97 Å. The W(1)-O(3) bond length is 1.95 Å. The W(1)-O(4) bond length is 1.96 Å. The W(1)-O(5) bond length is 1.96 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) W(1)-O(1) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Na(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent W(1) atoms. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1) and two equivalent W(1) atoms.

[CIF] data_NaLi(WO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.406 _cell_length_b 5.406 _cell_length_c 7.719 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.827 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLi(WO3)4 _chemical_formula_sum 'Na1 Li1 W4 O12' _cell_volume 225.579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.985 0.015 0.000 1.0 Li Li1 1 0.515 0.485 0.500 1.0 W W2 1 0.498 1.000 0.251 1.0 W W3 1 0.498 1.000 0.749 1.0 W W4 1 0.000 0.502 0.749 1.0 W W5 1 0.000 0.502 0.251 1.0 O O6 1 0.204 0.205 0.247 1.0 O O7 1 0.795 0.796 0.247 1.0 O O8 1 0.795 0.796 0.753 1.0 O O9 1 0.204 0.205 0.753 1.0 O O10 1 0.303 0.697 0.302 1.0 O O11 1 0.711 0.289 0.212 1.0 O O12 1 0.711 0.289 0.788 1.0 O O13 1 0.303 0.697 0.698 1.0 O O14 1 0.461 0.954 0.000 1.0 O O15 1 0.528 0.066 0.500 1.0 O O16 1 0.046 0.539 0.000 1.0 O O17 1 0.934 0.472 0.500 1.0 [/CIF]

NiCdO2

P4/mmm

tetragonal

NiCdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Cd(1)O6 octahedra. The corner-sharing octahedra are not tilted. Cd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CdO6 octahedra that share corners with six equivalent Cd(1)O6 octahedra, edges with four equivalent Cd(1)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and four equivalent Cd(1) atoms to form OCd4Ni2 octahedra that share corners with six equivalent O(1)Cd4Ni2 octahedra, edges with four equivalent O(1)Cd4Ni2 octahedra, and edges with eight equivalent O(2)Cd2Ni4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ni(1) and two equivalent Cd(1) atoms to form OCd2Ni4 octahedra that share corners with six equivalent O(2)Cd2Ni4 octahedra, edges with four equivalent O(2)Cd2Ni4 octahedra, and edges with eight equivalent O(1)Cd4Ni2 octahedra. The corner-sharing octahedra are not tilted.

NiCdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Cd(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ni(1)-O(1) bond lengths are 2.28 Å. All Ni(1)-O(2) bond lengths are 2.28 Å. Cd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CdO6 octahedra that share corners with six equivalent Cd(1)O6 octahedra, edges with four equivalent Cd(1)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Cd(1)-O(2) bond lengths are 2.28 Å. All Cd(1)-O(1) bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and four equivalent Cd(1) atoms to form OCd4Ni2 octahedra that share corners with six equivalent O(1)Cd4Ni2 octahedra, edges with four equivalent O(1)Cd4Ni2 octahedra, and edges with eight equivalent O(2)Cd2Ni4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ni(1) and two equivalent Cd(1) atoms to form OCd2Ni4 octahedra that share corners with six equivalent O(2)Cd2Ni4 octahedra, edges with four equivalent O(2)Cd2Ni4 octahedra, and edges with eight equivalent O(1)Cd4Ni2 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_CdNiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.221 _cell_length_b 3.221 _cell_length_c 4.552 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdNiO2 _chemical_formula_sum 'Cd1 Ni1 O2' _cell_volume 47.227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.500 0.500 0.500 1.0 Ni Ni1 1 0.000 0.000 0.000 1.0 O O2 1 0.000 0.000 0.500 1.0 O O3 1 0.500 0.500 0.000 1.0 [/CIF]

Ta2OsFe

Fm-3m

cubic

Ta2OsFe is Heusler structured and crystallizes in the cubic Fm-3m space group. Ta(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Fe(1) atoms. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Ta(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ta(1) atoms.

Ta2OsFe is Heusler structured and crystallizes in the cubic Fm-3m space group. Ta(1) is bonded in a body-centered cubic geometry to four equivalent Os(1) and four equivalent Fe(1) atoms. All Ta(1)-Os(1) bond lengths are 2.72 Å. All Ta(1)-Fe(1) bond lengths are 2.72 Å. Os(1) is bonded in a body-centered cubic geometry to eight equivalent Ta(1) atoms. Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ta(1) atoms.

[CIF] data_Ta2FeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.435 _cell_length_b 4.435 _cell_length_c 4.435 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2FeOs _chemical_formula_sum 'Ta2 Fe1 Os1' _cell_volume 61.699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.000 0.000 0.000 1.0 Ta Ta1 1 0.500 0.500 0.500 1.0 Fe Fe2 1 0.250 0.250 0.250 1.0 Os Os3 1 0.750 0.750 0.750 1.0 [/CIF]