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Cr8Mn3CuS16

R3m

trigonal

Cr8Mn3CuS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Mn(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the second Cr site, Cr(2) is bonded to three equivalent S(4) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Mn(3)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(8) atoms to form CrS6 octahedra that share a cornercorner with one Mn(1)S4 tetrahedra, a cornercorner with one Mn(2)S4 tetrahedra, corners with two equivalent Mn(3)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, an edgeedge with one Cr(1)S6 octahedra, an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share a cornercorner with one Mn(3)S4 tetrahedra, a cornercorner with one Cu(1)S4 tetrahedra, corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Mn(2)S4 tetrahedra, an edgeedge with one Cr(1)S6 octahedra, an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(4)S6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(2) and three equivalent S(4) atoms to form MnS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the second Mn site, Mn(2) is bonded to one S(5) and three equivalent S(7) atoms to form MnS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third Mn site, Mn(3) is bonded to one S(6) and three equivalent S(8) atoms to form MnS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. Cu(1) is bonded to one S(1) and three equivalent S(3) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are eight inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(4) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SCr3Cu trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(3) and one Mn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(4), and one Mn(1) atom to form distorted SMnCr3 trigonal pyramids that share corners with two equivalent S(4)MnCr3 trigonal pyramids, corners with two equivalent S(6)MnCr3 trigonal pyramids, corners with three equivalent S(8)MnCr3 trigonal pyramids, corners with four equivalent S(7)MnCr3 trigonal pyramids, an edgeedge with one S(1)Cr3Cu trigonal pyramid, and edges with two equivalent S(4)MnCr3 trigonal pyramids. In the fifth S site, S(5) is bonded to three equivalent Cr(3) and one Mn(2) atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the sixth S site, S(6) is bonded to three equivalent Cr(4) and one Mn(3) atom to form distorted SMnCr3 trigonal pyramids that share corners with three equivalent S(1)Cr3Cu trigonal pyramids, corners with three equivalent S(8)MnCr3 trigonal pyramids, corners with six equivalent S(4)MnCr3 trigonal pyramids, and edges with three equivalent S(7)MnCr3 trigonal pyramids. In the seventh S site, S(7) is bonded to one Cr(1), two equivalent Cr(4), and one Mn(2) atom to form distorted SMnCr3 trigonal pyramids that share a cornercorner with one S(5)MnCr3 trigonal pyramid, corners with two equivalent S(1)Cr3Cu trigonal pyramids, corners with two equivalent S(7)MnCr3 trigonal pyramids, corners with four equivalent S(4)MnCr3 trigonal pyramids, an edgeedge with one S(6)MnCr3 trigonal pyramid, and edges with two equivalent S(7)MnCr3 trigonal pyramids. In the eighth S site, S(8) is bonded to one Cr(2), two equivalent Cr(3), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids.

Cr8Mn3CuS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Mn(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. All Cr(1)-S(3) bond lengths are 2.40 Å. All Cr(1)-S(7) bond lengths are 2.45 Å. In the second Cr site, Cr(2) is bonded to three equivalent S(4) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Mn(3)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. All Cr(2)-S(4) bond lengths are 2.42 Å. All Cr(2)-S(8) bond lengths are 2.41 Å. In the third Cr site, Cr(3) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(8) atoms to form CrS6 octahedra that share a cornercorner with one Mn(1)S4 tetrahedra, a cornercorner with one Mn(2)S4 tetrahedra, corners with two equivalent Mn(3)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, an edgeedge with one Cr(1)S6 octahedra, an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. The Cr(3)-S(2) bond length is 2.42 Å. The Cr(3)-S(5) bond length is 2.42 Å. Both Cr(3)-S(3) bond lengths are 2.39 Å. Both Cr(3)-S(8) bond lengths are 2.44 Å. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share a cornercorner with one Mn(3)S4 tetrahedra, a cornercorner with one Cu(1)S4 tetrahedra, corners with two equivalent Mn(1)S4 tetrahedra, corners with two equivalent Mn(2)S4 tetrahedra, an edgeedge with one Cr(1)S6 octahedra, an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(4)S6 octahedra. The Cr(4)-S(1) bond length is 2.40 Å. The Cr(4)-S(6) bond length is 2.43 Å. Both Cr(4)-S(4) bond lengths are 2.43 Å. Both Cr(4)-S(7) bond lengths are 2.41 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(2) and three equivalent S(4) atoms to form MnS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. The Mn(1)-S(2) bond length is 2.35 Å. All Mn(1)-S(4) bond lengths are 2.35 Å. In the second Mn site, Mn(2) is bonded to one S(5) and three equivalent S(7) atoms to form MnS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. The Mn(2)-S(5) bond length is 2.34 Å. All Mn(2)-S(7) bond lengths are 2.35 Å. In the third Mn site, Mn(3) is bonded to one S(6) and three equivalent S(8) atoms to form MnS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. The Mn(3)-S(6) bond length is 2.37 Å. All Mn(3)-S(8) bond lengths are 2.37 Å. Cu(1) is bonded to one S(1) and three equivalent S(3) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Cu(1)-S(1) bond length is 2.33 Å. All Cu(1)-S(3) bond lengths are 2.33 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cr(4) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing SCr3Cu trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(3) and one Mn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(4), and one Mn(1) atom to form distorted SMnCr3 trigonal pyramids that share corners with two equivalent S(4)MnCr3 trigonal pyramids, corners with two equivalent S(6)MnCr3 trigonal pyramids, corners with three equivalent S(8)MnCr3 trigonal pyramids, corners with four equivalent S(7)MnCr3 trigonal pyramids, an edgeedge with one S(1)Cr3Cu trigonal pyramid, and edges with two equivalent S(4)MnCr3 trigonal pyramids. In the fifth S site, S(5) is bonded to three equivalent Cr(3) and one Mn(2) atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the sixth S site, S(6) is bonded to three equivalent Cr(4) and one Mn(3) atom to form distorted SMnCr3 trigonal pyramids that share corners with three equivalent S(1)Cr3Cu trigonal pyramids, corners with three equivalent S(8)MnCr3 trigonal pyramids, corners with six equivalent S(4)MnCr3 trigonal pyramids, and edges with three equivalent S(7)MnCr3 trigonal pyramids. In the seventh S site, S(7) is bonded to one Cr(1), two equivalent Cr(4), and one Mn(2) atom to form distorted SMnCr3 trigonal pyramids that share a cornercorner with one S(5)MnCr3 trigonal pyramid, corners with two equivalent S(1)Cr3Cu trigonal pyramids, corners with two equivalent S(7)MnCr3 trigonal pyramids, corners with four equivalent S(4)MnCr3 trigonal pyramids, an edgeedge with one S(6)MnCr3 trigonal pyramid, and edges with two equivalent S(7)MnCr3 trigonal pyramids. In the eighth S site, S(8) is bonded to one Cr(2), two equivalent Cr(3), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids.

[CIF] data_Mn3Cr8CuS16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.286 _cell_length_b 12.286 _cell_length_c 12.286 _cell_angle_alpha 33.703 _cell_angle_beta 33.703 _cell_angle_gamma 33.703 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Cr8CuS16 _chemical_formula_sum 'Mn3 Cr8 Cu1 S16' _cell_volume 508.774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.562 0.562 0.562 1.0 Mn Mn1 1 0.438 0.438 0.438 1.0 Mn Mn2 1 0.938 0.938 0.938 1.0 Cr Cr3 1 0.749 0.749 0.749 1.0 Cr Cr4 1 0.250 0.250 0.250 1.0 Cr Cr5 1 0.997 0.503 0.503 1.0 Cr Cr6 1 0.496 0.001 0.001 1.0 Cr Cr7 1 0.503 0.997 0.503 1.0 Cr Cr8 1 0.001 0.496 0.001 1.0 Cr Cr9 1 0.503 0.503 0.997 1.0 Cr Cr10 1 0.001 0.001 0.496 1.0 Cu Cu11 1 0.062 0.062 0.062 1.0 S S12 1 0.130 0.130 0.130 1.0 S S13 1 0.630 0.630 0.630 1.0 S S14 1 0.396 0.862 0.862 1.0 S S15 1 0.901 0.360 0.360 1.0 S S16 1 0.862 0.396 0.862 1.0 S S17 1 0.360 0.901 0.360 1.0 S S18 1 0.862 0.862 0.396 1.0 S S19 1 0.360 0.360 0.901 1.0 S S20 1 0.370 0.370 0.370 1.0 S S21 1 0.869 0.869 0.869 1.0 S S22 1 0.100 0.640 0.640 1.0 S S23 1 0.598 0.141 0.141 1.0 S S24 1 0.640 0.100 0.640 1.0 S S25 1 0.141 0.598 0.141 1.0 S S26 1 0.640 0.640 0.100 1.0 S S27 1 0.141 0.141 0.598 1.0 [/CIF]

Mg14NiCO16

Pmmm

orthorhombic

Mg14NiCO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent Ni(1)O6 octahedra; edges with four Mg(4,4)O6 octahedra; edges with four equivalent Mg(5)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent C(1)O6 octahedra; edges with four Mg(4,4)O6 octahedra; edges with four equivalent Mg(6)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent C(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the fifth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the sixth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra; corners with four equivalent Mg(5)O6 octahedra; edges with two equivalent Mg(1)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two Mg(4,4)O6 octahedra; edges with two equivalent Ni(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra; corners with four equivalent Mg(6)O6 octahedra; edges with two equivalent Mg(2)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two Mg(4,4)O6 octahedra; edges with two equivalent C(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one C(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent C(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form CO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent C(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Ni(1) atom to form OMg5Ni octahedra that share corners with four equivalent O(1)Mg5Ni octahedra, corners with two equivalent O(2)Mg5C square pyramids, edges with two equivalent O(4)Mg4Ni2 octahedra, edges with two equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one C(1) atom to form distorted OMg5C square pyramids that share corners with two equivalent O(1)Mg5Ni octahedra, corners with four equivalent O(2)Mg5C square pyramids, edges with two equivalent O(5)Mg4C2 octahedra, edges with two equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(5)Mg4C2 octahedra, an edgeedge with one O(4)Mg4Ni2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(1)Mg5Ni octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with two equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Ni(1) atoms to form OMg4Ni2 octahedra that share corners with two equivalent O(5)Mg4C2 octahedra, corners with two equivalent O(4)Mg4Ni2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4NiC octahedra, edges with four equivalent O(1)Mg5Ni octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent C(1) atoms to form distorted OMg4C2 octahedra that share corners with two equivalent O(5)Mg4C2 octahedra, corners with two equivalent O(4)Mg4Ni2 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(8)Mg4NiC octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Mg(1); two Mg(4,4); and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Ni2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Ni octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Mg(2); two Mg(4,4); and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4C2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(9)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Ni(1), and one C(1) atom to form distorted OMg4NiC octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(5)Mg4C2 octahedra, edges with two equivalent O(4)Mg4Ni2 octahedra, edges with two equivalent O(1)Mg5Ni octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4NiC octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(1)Mg5Ni octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-1°.

Mg14NiCO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent Ni(1)O6 octahedra; edges with four Mg(4,4)O6 octahedra; edges with four equivalent Mg(5)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(1)-O(1) bond lengths are 2.13 Å. Both Mg(1)-O(6) bond lengths are 2.12 Å. Both Mg(1)-O(9) bond lengths are 2.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra; corners with two equivalent Mg(2)O6 octahedra; corners with two equivalent C(1)O6 octahedra; edges with four Mg(4,4)O6 octahedra; edges with four equivalent Mg(6)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Mg(2)-O(2) bond lengths are 2.12 Å. Both Mg(2)-O(7) bond lengths are 2.12 Å. Both Mg(2)-O(9) bond lengths are 2.12 Å. In the third Mg site, Mg(3) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(4)O6 octahedra, corners with four equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(6)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent C(1)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Mg(3)-O(4) bond length is 2.14 Å. The Mg(3)-O(5) bond length is 2.11 Å. Both Mg(3)-O(3) bond lengths are 2.11 Å. Both Mg(3)-O(8) bond lengths are 2.12 Å. In the fourth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. The Mg(4)-O(6) bond length is 2.12 Å. The Mg(4)-O(7) bond length is 2.12 Å. Both Mg(4)-O(3) bond lengths are 2.14 Å. Both Mg(4)-O(9) bond lengths are 2.12 Å. In the fifth Mg site, Mg(4) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. The Mg(4)-O(6) bond length is 2.12 Å. The Mg(4)-O(7) bond length is 2.12 Å. Both Mg(4)-O(3) bond lengths are 2.14 Å. Both Mg(4)-O(9) bond lengths are 2.12 Å. In the sixth Mg site, Mg(5) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O6 octahedra; corners with four equivalent Mg(5)O6 octahedra; edges with two equivalent Mg(1)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two Mg(4,4)O6 octahedra; edges with two equivalent Ni(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Mg(5)-O(4) bond length is 2.11 Å. The Mg(5)-O(6) bond length is 2.14 Å. Both Mg(5)-O(1) bond lengths are 2.12 Å. Both Mg(5)-O(3) bond lengths are 2.13 Å. In the seventh Mg site, Mg(6) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(5)O6 octahedra; corners with four equivalent Mg(6)O6 octahedra; edges with two equivalent Mg(2)O6 octahedra; edges with two equivalent Mg(3)O6 octahedra; edges with two Mg(4,4)O6 octahedra; edges with two equivalent C(1)O6 octahedra; and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mg(6)-O(5) bond length is 2.09 Å. The Mg(6)-O(7) bond length is 2.15 Å. Both Mg(6)-O(2) bond lengths are 2.12 Å. Both Mg(6)-O(3) bond lengths are 2.12 Å. In the eighth Mg site, Mg(7) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Mg(7)O6 octahedra, an edgeedge with one Mg(1)O6 octahedra, an edgeedge with one Mg(2)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one C(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(5)O6 octahedra, and edges with two equivalent Mg(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mg(7)-O(1) bond length is 2.14 Å. The Mg(7)-O(2) bond length is 2.11 Å. The Mg(7)-O(8) bond length is 2.10 Å. The Mg(7)-O(9) bond length is 2.15 Å. Both Mg(7)-O(3) bond lengths are 2.12 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent C(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(5)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ni(1)-O(1) bond lengths are 2.12 Å. Both Ni(1)-O(4) bond lengths are 2.12 Å. Both Ni(1)-O(8) bond lengths are 2.12 Å. C(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(8) atoms to form CO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent C(1)O6 octahedra, edges with four equivalent Mg(3)O6 octahedra, edges with four equivalent Mg(6)O6 octahedra, and edges with four equivalent Mg(7)O6 octahedra. The corner-sharing octahedra are not tilted. Both C(1)-O(2) bond lengths are 2.13 Å. Both C(1)-O(5) bond lengths are 2.12 Å. Both C(1)-O(8) bond lengths are 2.12 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Mg(5), two equivalent Mg(7), and one Ni(1) atom to form OMg5Ni octahedra that share corners with four equivalent O(1)Mg5Ni octahedra, corners with two equivalent O(2)Mg5C square pyramids, edges with two equivalent O(4)Mg4Ni2 octahedra, edges with two equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), two equivalent Mg(6), two equivalent Mg(7), and one C(1) atom to form distorted OMg5C square pyramids that share corners with two equivalent O(1)Mg5Ni octahedra, corners with four equivalent O(2)Mg5C square pyramids, edges with two equivalent O(5)Mg4C2 octahedra, edges with two equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one Mg(5), one Mg(6), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with six equivalent O(3)Mg6 octahedra, an edgeedge with one O(5)Mg4C2 octahedra, an edgeedge with one O(4)Mg4Ni2 octahedra, an edgeedge with one O(6)Mg6 octahedra, an edgeedge with one O(7)Mg6 octahedra, edges with two equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(1)Mg5Ni octahedra, edges with two equivalent O(9)Mg6 octahedra, and edges with two equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to two equivalent Mg(3), two equivalent Mg(5), and two equivalent Ni(1) atoms to form OMg4Ni2 octahedra that share corners with two equivalent O(5)Mg4C2 octahedra, corners with two equivalent O(4)Mg4Ni2 octahedra, corners with two equivalent O(6)Mg6 octahedra, edges with four equivalent O(8)Mg4NiC octahedra, edges with four equivalent O(1)Mg5Ni octahedra, and edges with four equivalent O(3)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Mg(3), two equivalent Mg(6), and two equivalent C(1) atoms to form distorted OMg4C2 octahedra that share corners with two equivalent O(5)Mg4C2 octahedra, corners with two equivalent O(4)Mg4Ni2 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(8)Mg4NiC octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to two equivalent Mg(1); two Mg(4,4); and two equivalent Mg(5) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Mg4Ni2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(1)Mg5Ni octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(9)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Mg(2); two Mg(4,4); and two equivalent Mg(6) atoms to form OMg6 octahedra that share corners with two equivalent O(5)Mg4C2 octahedra, corners with two equivalent O(6)Mg6 octahedra, corners with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(9)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to two equivalent Mg(3), two equivalent Mg(7), one Ni(1), and one C(1) atom to form distorted OMg4NiC octahedra that share corners with two equivalent O(9)Mg6 octahedra, corners with four equivalent O(8)Mg4NiC octahedra, edges with two equivalent O(5)Mg4C2 octahedra, edges with two equivalent O(4)Mg4Ni2 octahedra, edges with two equivalent O(1)Mg5Ni octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(2), two equivalent Mg(4), and two equivalent Mg(7) atoms to form OMg6 octahedra that share corners with two equivalent O(8)Mg4NiC octahedra, corners with four equivalent O(9)Mg6 octahedra, edges with two equivalent O(1)Mg5Ni octahedra, edges with two equivalent O(6)Mg6 octahedra, edges with two equivalent O(7)Mg6 octahedra, edges with four equivalent O(3)Mg6 octahedra, and edges with two equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-1°.

[CIF] data_Mg14NiCO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.497 _cell_length_b 8.492 _cell_length_c 4.232 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14NiCO16 _chemical_formula_sum 'Mg14 Ni1 C1 O16' _cell_volume 305.330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.000 1.0 Mg Mg2 1 0.000 0.252 0.500 1.0 Mg Mg3 1 0.000 0.748 0.500 1.0 Mg Mg4 1 0.500 0.250 0.500 1.0 Mg Mg5 1 0.500 0.750 0.500 1.0 Mg Mg6 1 0.248 0.000 0.500 1.0 Mg Mg7 1 0.246 0.500 0.500 1.0 Mg Mg8 1 0.752 0.000 0.500 1.0 Mg Mg9 1 0.754 0.500 0.500 1.0 Mg Mg10 1 0.247 0.251 0.000 1.0 Mg Mg11 1 0.247 0.749 0.000 1.0 Mg Mg12 1 0.753 0.251 0.000 1.0 Mg Mg13 1 0.753 0.749 0.000 1.0 Ni Ni14 1 0.000 0.000 0.000 1.0 C C15 1 0.000 0.500 0.000 1.0 O O16 1 0.250 0.000 0.000 1.0 O O17 1 0.251 0.500 0.000 1.0 O O18 1 0.750 0.000 0.000 1.0 O O19 1 0.749 0.500 0.000 1.0 O O20 1 0.248 0.251 0.500 1.0 O O21 1 0.248 0.749 0.500 1.0 O O22 1 0.752 0.251 0.500 1.0 O O23 1 0.752 0.749 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.250 0.000 1.0 O O29 1 0.000 0.750 0.000 1.0 O O30 1 0.500 0.250 0.000 1.0 O O31 1 0.500 0.750 0.000 1.0 [/CIF]

YCd2

P6/mmm

hexagonal

YCd2 crystallizes in the hexagonal P6/mmm space group. Y(1) is bonded to twelve equivalent Cd(1) atoms to form a mixture of distorted face and edge-sharing YCd12 cuboctahedra. Cd(1) is bonded in a 9-coordinate geometry to six equivalent Y(1) and three equivalent Cd(1) atoms.

YCd2 crystallizes in the hexagonal P6/mmm space group. Y(1) is bonded to twelve equivalent Cd(1) atoms to form a mixture of distorted face and edge-sharing YCd12 cuboctahedra. All Y(1)-Cd(1) bond lengths are 3.33 Å. Cd(1) is bonded in a 9-coordinate geometry to six equivalent Y(1) and three equivalent Cd(1) atoms. All Cd(1)-Cd(1) bond lengths are 2.83 Å.

[CIF] data_YCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.903 _cell_length_b 4.903 _cell_length_c 3.520 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCd2 _chemical_formula_sum 'Y1 Cd2' _cell_volume 73.278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.000 0.000 1.0 Cd Cd1 1 0.667 0.333 0.500 1.0 Cd Cd2 1 0.333 0.667 0.500 1.0 [/CIF]

MgSm3Ti4O14

R-3m

trigonal

MgSm3Ti4O14 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent O(3) and six equivalent O(1) atoms to form distorted MgO8 hexagonal bipyramids that share edges with six equivalent Sm(1)O8 hexagonal bipyramids and edges with six equivalent Ti(2)O6 octahedra. Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form SmO8 hexagonal bipyramids that share edges with two equivalent Mg(1)O8 hexagonal bipyramids, edges with four equivalent Sm(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Sm(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Mg(1)O8 hexagonal bipyramids, and edges with four equivalent Sm(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-49°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Mg(1) and three equivalent Sm(1) atoms to form OSm3Mg tetrahedra that share corners with four equivalent O(3)Sm3Mg tetrahedra, corners with six equivalent O(2)Sm2Ti2 tetrahedra, and edges with three equivalent O(2)Sm2Ti2 tetrahedra. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Sm(1), and two equivalent Ti(2) atoms. In the third O site, O(2) is bonded to two equivalent Sm(1), one Ti(1), and one Ti(2) atom to form distorted OSm2Ti2 tetrahedra that share corners with two equivalent O(3)Sm3Mg tetrahedra, corners with eight equivalent O(2)Sm2Ti2 tetrahedra, an edgeedge with one O(3)Sm3Mg tetrahedra, and edges with two equivalent O(2)Sm2Ti2 tetrahedra.

MgSm3Ti4O14 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent O(3) and six equivalent O(1) atoms to form distorted MgO8 hexagonal bipyramids that share edges with six equivalent Sm(1)O8 hexagonal bipyramids and edges with six equivalent Ti(2)O6 octahedra. Both Mg(1)-O(3) bond lengths are 1.99 Å. All Mg(1)-O(1) bond lengths are 2.60 Å. Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms to form SmO8 hexagonal bipyramids that share edges with two equivalent Mg(1)O8 hexagonal bipyramids, edges with four equivalent Sm(1)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. Both Sm(1)-O(1) bond lengths are 2.51 Å. Both Sm(1)-O(3) bond lengths are 2.30 Å. All Sm(1)-O(2) bond lengths are 2.52 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Sm(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ti(1)-O(2) bond lengths are 1.97 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Mg(1)O8 hexagonal bipyramids, and edges with four equivalent Sm(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-49°. Both Ti(2)-O(2) bond lengths are 1.96 Å. All Ti(2)-O(1) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Mg(1) and three equivalent Sm(1) atoms to form OSm3Mg tetrahedra that share corners with four equivalent O(3)Sm3Mg tetrahedra, corners with six equivalent O(2)Sm2Ti2 tetrahedra, and edges with three equivalent O(2)Sm2Ti2 tetrahedra. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Sm(1), and two equivalent Ti(2) atoms. In the third O site, O(2) is bonded to two equivalent Sm(1), one Ti(1), and one Ti(2) atom to form distorted OSm2Ti2 tetrahedra that share corners with two equivalent O(3)Sm3Mg tetrahedra, corners with eight equivalent O(2)Sm2Ti2 tetrahedra, an edgeedge with one O(3)Sm3Mg tetrahedra, and edges with two equivalent O(2)Sm2Ti2 tetrahedra.

[CIF] data_Sm3MgTi4O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.172 _cell_length_b 7.172 _cell_length_c 7.172 _cell_angle_alpha 61.149 _cell_angle_beta 61.149 _cell_angle_gamma 61.149 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3MgTi4O14 _chemical_formula_sum 'Sm3 Mg1 Ti4 O14' _cell_volume 267.551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.500 0.500 1.0 Sm Sm1 1 0.500 0.500 0.000 1.0 Sm Sm2 1 0.500 0.000 0.500 1.0 Mg Mg3 1 0.500 0.500 0.500 1.0 Ti Ti4 1 0.000 0.000 0.000 1.0 Ti Ti5 1 0.500 0.000 0.000 1.0 Ti Ti6 1 0.000 0.000 0.500 1.0 Ti Ti7 1 0.000 0.500 0.000 1.0 O O8 1 0.931 0.322 0.322 1.0 O O9 1 0.328 0.920 0.920 1.0 O O10 1 0.322 0.322 0.931 1.0 O O11 1 0.920 0.920 0.328 1.0 O O12 1 0.920 0.328 0.920 1.0 O O13 1 0.322 0.931 0.322 1.0 O O14 1 0.069 0.678 0.678 1.0 O O15 1 0.672 0.080 0.080 1.0 O O16 1 0.678 0.678 0.069 1.0 O O17 1 0.080 0.080 0.672 1.0 O O18 1 0.080 0.672 0.080 1.0 O O19 1 0.678 0.069 0.678 1.0 O O20 1 0.386 0.386 0.386 1.0 O O21 1 0.614 0.614 0.614 1.0 [/CIF]

KTlO3

Pm-3m

cubic

KTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 K(1)O12 cuboctahedra, and faces with eight equivalent Tl(1)O6 octahedra. Tl(1) is bonded to six equivalent O(1) atoms to form TlO6 octahedra that share corners with six equivalent Tl(1)O6 octahedra and faces with eight equivalent K(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Tl(1) atoms.

KTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 K(1)O12 cuboctahedra, and faces with eight equivalent Tl(1)O6 octahedra. All K(1)-O(1) bond lengths are 3.12 Å. Tl(1) is bonded to six equivalent O(1) atoms to form TlO6 octahedra that share corners with six equivalent Tl(1)O6 octahedra and faces with eight equivalent K(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Tl(1)-O(1) bond lengths are 2.21 Å. O(1) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Tl(1) atoms.

[CIF] data_KTlO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.411 _cell_length_b 4.411 _cell_length_c 4.411 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTlO3 _chemical_formula_sum 'K1 Tl1 O3' _cell_volume 85.804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

ThAu2Al2

P4/nmm

tetragonal

ThAu2Al2 crystallizes in the tetragonal P4/nmm space group. Th(1) is bonded in a 16-coordinate geometry to four equivalent Au(1), four equivalent Au(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Th(1) and four equivalent Al(2) atoms to form distorted AuTh4Al4 tetrahedra that share corners with twelve equivalent Al(1)Th4Au4 tetrahedra, edges with two equivalent Al(1)Th4Au4 tetrahedra, edges with four equivalent Au(1)Th4Al4 tetrahedra, and faces with four equivalent Au(1)Th4Al4 tetrahedra. In the second Au site, Au(2) is bonded in a 5-coordinate geometry to four equivalent Th(1), one Al(2), and four equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Th(1) and four equivalent Au(2) atoms to form AlTh4Au4 tetrahedra that share corners with twelve equivalent Au(1)Th4Al4 tetrahedra, edges with two equivalent Au(1)Th4Al4 tetrahedra, edges with four equivalent Al(1)Th4Au4 tetrahedra, and faces with four equivalent Al(1)Th4Au4 tetrahedra. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to four equivalent Th(1), one Au(2), and four equivalent Au(1) atoms.

ThAu2Al2 crystallizes in the tetragonal P4/nmm space group. Th(1) is bonded in a 16-coordinate geometry to four equivalent Au(1), four equivalent Au(2), four equivalent Al(1), and four equivalent Al(2) atoms. All Th(1)-Au(1) bond lengths are 3.38 Å. All Th(1)-Au(2) bond lengths are 3.37 Å. All Th(1)-Al(1) bond lengths are 3.43 Å. All Th(1)-Al(2) bond lengths are 3.34 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Th(1) and four equivalent Al(2) atoms to form distorted AuTh4Al4 tetrahedra that share corners with twelve equivalent Al(1)Th4Au4 tetrahedra, edges with two equivalent Al(1)Th4Au4 tetrahedra, edges with four equivalent Au(1)Th4Al4 tetrahedra, and faces with four equivalent Au(1)Th4Al4 tetrahedra. All Au(1)-Al(2) bond lengths are 2.58 Å. In the second Au site, Au(2) is bonded in a 5-coordinate geometry to four equivalent Th(1), one Al(2), and four equivalent Al(1) atoms. The Au(2)-Al(2) bond length is 2.50 Å. All Au(2)-Al(1) bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Th(1) and four equivalent Au(2) atoms to form AlTh4Au4 tetrahedra that share corners with twelve equivalent Au(1)Th4Al4 tetrahedra, edges with two equivalent Au(1)Th4Al4 tetrahedra, edges with four equivalent Al(1)Th4Au4 tetrahedra, and faces with four equivalent Al(1)Th4Au4 tetrahedra. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to four equivalent Th(1), one Au(2), and four equivalent Au(1) atoms.

[CIF] data_Th(AlAu)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.397 _cell_length_b 4.397 _cell_length_c 10.390 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th(AlAu)2 _chemical_formula_sum 'Th2 Al4 Au4' _cell_volume 200.899 _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 Th Th0 1 0.000 0.500 0.247 1.0 Th Th1 1 0.500 0.000 0.753 1.0 Al Al2 1 0.000 0.000 0.500 1.0 Al Al3 1 0.500 0.500 0.500 1.0 Al Al4 1 0.000 0.500 0.869 1.0 Al Al5 1 0.500 0.000 0.131 1.0 Au Au6 1 0.000 0.000 0.000 1.0 Au Au7 1 0.500 0.500 0.000 1.0 Au Au8 1 0.000 0.500 0.629 1.0 Au Au9 1 0.500 0.000 0.371 1.0 [/CIF]

ScInO3

P6_3/mmc

hexagonal

ScInO3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form ScO5 trigonal bipyramids that share corners with six equivalent In(1)O6 octahedra and corners with six equivalent Sc(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In(1) is bonded to six equivalent O(2) atoms to form InO6 octahedra that share corners with six equivalent Sc(1)O5 trigonal bipyramids and edges with six equivalent In(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Sc(1) atoms. In the second O site, O(2) is bonded to one Sc(1) and three equivalent In(1) atoms to form a mixture of edge and corner-sharing OScIn3 tetrahedra.

ScInO3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form ScO5 trigonal bipyramids that share corners with six equivalent In(1)O6 octahedra and corners with six equivalent Sc(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. Both Sc(1)-O(2) bond lengths are 2.14 Å. All Sc(1)-O(1) bond lengths are 2.00 Å. In(1) is bonded to six equivalent O(2) atoms to form InO6 octahedra that share corners with six equivalent Sc(1)O5 trigonal bipyramids and edges with six equivalent In(1)O6 octahedra. All In(1)-O(2) bond lengths are 2.26 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Sc(1) atoms. In the second O site, O(2) is bonded to one Sc(1) and three equivalent In(1) atoms to form a mixture of edge and corner-sharing OScIn3 tetrahedra.

[CIF] data_ScInO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.466 _cell_length_b 3.466 _cell_length_c 12.749 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInO3 _chemical_formula_sum 'Sc2 In2 O6' _cell_volume 132.664 _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 0.333 0.667 0.750 1.0 Sc Sc1 1 0.667 0.333 0.250 1.0 In In2 1 0.000 0.000 0.000 1.0 In In3 1 0.000 0.000 0.500 1.0 O O4 1 0.000 0.000 0.250 1.0 O O5 1 0.000 0.000 0.750 1.0 O O6 1 0.333 0.667 0.582 1.0 O O7 1 0.333 0.667 0.918 1.0 O O8 1 0.667 0.333 0.418 1.0 O O9 1 0.667 0.333 0.082 1.0 [/CIF]

Gd2Zr2O7

Fd-3m

cubic

Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. Gd(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Zr(1) atoms to form OGd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Gd2Zr2 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)Gd2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Gd2Zr2 tetrahedra, and edges with six equivalent O(1)Gd2Zr2 tetrahedra.

Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. Gd(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Gd(1)-O(1) bond lengths are 2.29 Å. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Zr(1)-O(2) bond lengths are 2.28 Å. All Zr(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 Gd(1) and two equivalent Zr(1) atoms to form OGd2Zr2 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Gd2Zr2 tetrahedra, an edgeedge with one O(2)Zr4 tetrahedra, and edges with four equivalent O(1)Gd2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four equivalent O(2)Zr4 tetrahedra, corners with twelve equivalent O(1)Gd2Zr2 tetrahedra, and edges with six equivalent O(1)Gd2Zr2 tetrahedra.

[CIF] data_Gd2Zr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.455 _cell_length_b 7.455 _cell_length_c 7.455 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Zr2O7 _chemical_formula_sum 'Gd4 Zr4 O14' _cell_volume 293.015 _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 Gd Gd0 1 0.625 0.125 0.125 1.0 Gd Gd1 1 0.125 0.625 0.125 1.0 Gd Gd2 1 0.125 0.125 0.625 1.0 Gd Gd3 1 0.125 0.125 0.125 1.0 Zr Zr4 1 0.125 0.625 0.625 1.0 Zr Zr5 1 0.625 0.125 0.625 1.0 Zr Zr6 1 0.625 0.625 0.125 1.0 Zr Zr7 1 0.625 0.625 0.625 1.0 O O8 1 0.749 0.749 0.251 1.0 O O9 1 0.251 0.251 0.749 1.0 O O10 1 0.749 0.251 0.749 1.0 O O11 1 0.251 0.749 0.251 1.0 O O12 1 0.251 0.749 0.749 1.0 O O13 1 0.749 0.251 0.251 1.0 O O14 1 0.501 0.501 0.999 1.0 O O15 1 0.999 0.999 0.501 1.0 O O16 1 0.501 0.999 0.501 1.0 O O17 1 0.999 0.501 0.999 1.0 O O18 1 0.999 0.501 0.501 1.0 O O19 1 0.501 0.999 0.999 1.0 O O20 1 0.500 0.500 0.500 1.0 O O21 1 0.750 0.750 0.750 1.0 [/CIF]

Cs2CeCuCl6

Fm-3m

cubic

Cs2CeCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Ce(1)Cl6 octahedra, and faces with four equivalent Cu(1)Cl6 octahedra. Ce(1) is bonded to six equivalent Cl(1) atoms to form CeCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Ce(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Ce(1), and one Cu(1) atom.

Cs2CeCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Ce(1)Cl6 octahedra, and faces with four equivalent Cu(1)Cl6 octahedra. All Cs(1)-Cl(1) bond lengths are 3.79 Å. Ce(1) is bonded to six equivalent Cl(1) atoms to form CeCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-Cl(1) bond lengths are 2.76 Å. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent Ce(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-Cl(1) bond lengths are 2.60 Å. Cl(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Ce(1), and one Cu(1) atom.

[CIF] data_Cs2CeCuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.573 _cell_length_b 7.573 _cell_length_c 7.573 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CeCuCl6 _chemical_formula_sum 'Cs2 Ce1 Cu1 Cl6' _cell_volume 307.051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 Ce Ce2 1 0.500 0.500 0.500 1.0 Cu Cu3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.242 0.242 0.758 1.0 Cl Cl5 1 0.242 0.758 0.758 1.0 Cl Cl6 1 0.758 0.758 0.242 1.0 Cl Cl7 1 0.242 0.758 0.242 1.0 Cl Cl8 1 0.758 0.242 0.758 1.0 Cl Cl9 1 0.758 0.242 0.242 1.0 [/CIF]

Li9Co7O16

P-1

triclinic

Li9Co7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(4)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the third Co site, Co(3) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth Co site, Co(4) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(6), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li4Co2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(4), one Co(4), and two equivalent Co(3) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li4Co2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°.

Li9Co7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Both Li(1)-O(1) bond lengths are 2.14 Å. Both Li(1)-O(2) bond lengths are 2.03 Å. Both Li(1)-O(3) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Li(2)-O(1) bond length is 2.22 Å. The Li(2)-O(3) bond length is 2.19 Å. The Li(2)-O(4) bond length is 2.06 Å. The Li(2)-O(8) bond length is 2.11 Å. There is one shorter (2.17 Å) and one longer (2.19 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Li(3)-O(1) bond length is 2.02 Å. The Li(3)-O(3) bond length is 2.05 Å. The Li(3)-O(4) bond length is 2.07 Å. The Li(3)-O(5) bond length is 2.15 Å. The Li(3)-O(7) bond length is 2.22 Å. The Li(3)-O(8) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. The Li(4)-O(4) bond length is 2.24 Å. The Li(4)-O(5) bond length is 2.12 Å. The Li(4)-O(7) bond length is 2.11 Å. The Li(4)-O(8) bond length is 2.21 Å. There is one shorter (2.05 Å) and one longer (2.09 Å) Li(4)-O(6) bond length. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(4)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Both Li(5)-O(5) bond lengths are 2.09 Å. Both Li(5)-O(6) bond lengths are 2.15 Å. Both Li(5)-O(7) bond lengths are 2.11 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Li(6)-O(1) bond lengths are 2.06 Å. Both Li(6)-O(2) bond lengths are 2.07 Å. Both Li(6)-O(3) bond lengths are 2.09 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. The Co(1)-O(1) bond length is 1.85 Å. The Co(1)-O(3) bond length is 1.93 Å. The Co(1)-O(4) bond length is 1.94 Å. The Co(1)-O(8) bond length is 1.93 Å. There is one shorter (1.85 Å) and one longer (1.93 Å) Co(1)-O(2) bond length. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. The Co(2)-O(1) bond length is 1.99 Å. The Co(2)-O(3) bond length is 1.89 Å. The Co(2)-O(4) bond length is 2.02 Å. The Co(2)-O(5) bond length is 2.10 Å. The Co(2)-O(7) bond length is 2.04 Å. The Co(2)-O(8) bond length is 2.04 Å. In the third Co site, Co(3) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Co(3)-O(4) bond length is 2.05 Å. The Co(3)-O(5) bond length is 1.95 Å. The Co(3)-O(7) bond length is 2.01 Å. The Co(3)-O(8) bond length is 2.06 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Co(3)-O(6) bond length. In the fourth Co site, Co(4) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Co(4)-O(5) bond lengths are 1.94 Å. Both Co(4)-O(6) bond lengths are 1.94 Å. Both Co(4)-O(7) bond lengths are 1.95 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(3)Li4Co2 octahedra, and edges with four equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(6), two equivalent Li(2), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(2)Li4Co2 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Co(1), and one Co(2) atom to form OLi4Co2 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(8)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li4Co2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li4Co2 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(7)Li3Co3 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(4), one Co(4), and two equivalent Co(3) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Co(2), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(5)Li3Co3 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(3) atom to form OLi3Co3 octahedra that share corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(5)Li3Co3 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li4Co2 octahedra, and edges with two equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°.

[CIF] data_Li9Co7O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.987 _cell_length_b 5.057 _cell_length_c 11.568 _cell_angle_alpha 90.351 _cell_angle_beta 90.712 _cell_angle_gamma 108.840 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Co7O16 _chemical_formula_sum 'Li9 Co7 O16' _cell_volume 276.079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.000 1.0 Li Li1 1 0.499 0.499 0.123 1.0 Li Li2 1 0.001 0.501 0.248 1.0 Li Li3 1 0.499 0.500 0.378 1.0 Li Li4 1 0.000 0.500 0.500 1.0 Li Li5 1 0.501 0.500 0.622 1.0 Li Li6 1 0.999 0.499 0.752 1.0 Li Li7 1 0.501 0.501 0.877 1.0 Li Li8 1 0.500 0.000 0.000 1.0 Co Co9 1 0.006 0.000 0.879 1.0 Co Co10 1 0.994 1.000 0.121 1.0 Co Co11 1 0.497 0.996 0.244 1.0 Co Co12 1 0.002 0.997 0.375 1.0 Co Co13 1 0.500 0.000 0.500 1.0 Co Co14 1 0.998 0.003 0.625 1.0 Co Co15 1 0.503 0.004 0.756 1.0 O O16 1 0.233 0.776 0.870 1.0 O O17 1 0.786 0.780 0.002 1.0 O O18 1 0.243 0.778 0.131 1.0 O O19 1 0.764 0.770 0.241 1.0 O O20 1 0.254 0.773 0.381 1.0 O O21 1 0.745 0.770 0.499 1.0 O O22 1 0.266 0.780 0.622 1.0 O O23 1 0.771 0.772 0.758 1.0 O O24 1 0.767 0.224 0.130 1.0 O O25 1 0.229 0.228 0.242 1.0 O O26 1 0.734 0.220 0.378 1.0 O O27 1 0.255 0.230 0.501 1.0 O O28 1 0.746 0.227 0.619 1.0 O O29 1 0.236 0.230 0.759 1.0 O O30 1 0.757 0.222 0.869 1.0 O O31 1 0.214 0.220 0.998 1.0 [/CIF]

(NbCl6)2N2

C2/c

monoclinic

(NbCl6)2N2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia atoms and four NbCl6 clusters. In each NbCl6 cluster, Nb(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Nb(1) atom.

(NbCl6)2N2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia atoms and four NbCl6 clusters. In each NbCl6 cluster, Nb(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Both Nb(1)-Cl(1) bond lengths are 2.36 Å. Both Nb(1)-Cl(2) bond lengths are 2.38 Å. Both Nb(1)-Cl(3) bond lengths are 2.39 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Nb(1) atom.

[CIF] data_NbNCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.001 _cell_length_b 7.001 _cell_length_c 12.520 _cell_angle_alpha 79.054 _cell_angle_beta 79.054 _cell_angle_gamma 55.261 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNCl6 _chemical_formula_sum 'Nb2 N2 Cl12' _cell_volume 492.601 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.500 0.000 0.500 1.0 Nb Nb1 1 0.000 0.500 0.000 1.0 N N2 1 0.881 0.119 0.750 1.0 N N3 1 0.119 0.881 0.250 1.0 Cl Cl4 1 0.465 0.700 0.603 1.0 Cl Cl5 1 0.535 0.300 0.397 1.0 Cl Cl6 1 0.300 0.535 0.897 1.0 Cl Cl7 1 0.700 0.465 0.103 1.0 Cl Cl8 1 0.370 0.200 0.659 1.0 Cl Cl9 1 0.630 0.800 0.341 1.0 Cl Cl10 1 0.800 0.630 0.841 1.0 Cl Cl11 1 0.200 0.370 0.159 1.0 Cl Cl12 1 0.794 0.895 0.041 1.0 Cl Cl13 1 0.206 0.105 0.959 1.0 Cl Cl14 1 0.105 0.206 0.459 1.0 Cl Cl15 1 0.895 0.794 0.541 1.0 [/CIF]

(ReS2O9)2N2

P-1

triclinic

(ReS2O9)2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia atoms and one ReS2O9 cluster. In the ReS2O9 cluster, Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(9) atom to form distorted ReO5 trigonal bipyramids that share corners with two equivalent S(1)O4 tetrahedra and corners with two 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(5), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Re(1)O5 trigonal bipyramids. In the second S site, S(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Re(1)O5 trigonal bipyramids. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Re(1) and one S(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Re(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Re(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Re(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one S(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one S(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Re(1) atom.

(ReS2O9)2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia atoms and one ReS2O9 cluster. In the ReS2O9 cluster, Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(9) atom to form distorted ReO5 trigonal bipyramids that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. The Re(1)-O(1) bond length is 1.95 Å. The Re(1)-O(2) bond length is 1.94 Å. The Re(1)-O(3) bond length is 1.95 Å. The Re(1)-O(4) bond length is 1.95 Å. The Re(1)-O(9) bond length is 1.68 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(5), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Re(1)O5 trigonal bipyramids. The S(1)-O(2) bond length is 1.62 Å. The S(1)-O(3) bond length is 1.61 Å. The S(1)-O(5) bond length is 1.43 Å. The S(1)-O(6) bond length is 1.42 Å. In the second S site, S(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Re(1)O5 trigonal bipyramids. The S(2)-O(1) bond length is 1.61 Å. The S(2)-O(4) bond length is 1.61 Å. The S(2)-O(7) bond length is 1.42 Å. The S(2)-O(8) bond length is 1.43 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Re(1) and one S(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Re(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Re(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Re(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one S(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one S(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Re(1) atom.

[CIF] data_ReS2NO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.919 _cell_length_b 8.020 _cell_length_c 8.011 _cell_angle_alpha 105.037 _cell_angle_beta 104.327 _cell_angle_gamma 105.640 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReS2NO9 _chemical_formula_sum 'Re2 S4 N2 O18' _cell_volume 444.794 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.830 0.843 0.553 1.0 Re Re1 1 0.170 0.157 0.447 1.0 S S2 1 0.782 0.827 0.126 1.0 S S3 1 0.218 0.173 0.874 1.0 S S4 1 0.810 0.249 0.540 1.0 S S5 1 0.190 0.751 0.460 1.0 N N6 1 0.780 0.281 0.031 1.0 N N7 1 0.220 0.719 0.969 1.0 O O8 1 0.980 0.710 0.461 1.0 O O9 1 0.020 0.290 0.539 1.0 O O10 1 0.948 0.027 0.229 1.0 O O11 1 0.052 0.973 0.771 1.0 O O12 1 0.714 0.811 0.297 1.0 O O13 1 0.286 0.189 0.703 1.0 O O14 1 0.786 0.075 0.608 1.0 O O15 1 0.214 0.925 0.392 1.0 O O16 1 0.855 0.686 0.067 1.0 O O17 1 0.145 0.314 0.933 1.0 O O18 1 0.638 0.855 0.002 1.0 O O19 1 0.362 0.145 0.998 1.0 O O20 1 0.818 0.398 0.688 1.0 O O21 1 0.182 0.602 0.312 1.0 O O22 1 0.681 0.196 0.359 1.0 O O23 1 0.319 0.804 0.641 1.0 O O24 1 0.675 0.696 0.607 1.0 O O25 1 0.325 0.304 0.393 1.0 [/CIF]

FeZn2S3

P3m1

trigonal

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Fe(1) is bonded to one S(1) and three equivalent S(3) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(1)Zn3Fe tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Fe(1) and one Zn(2) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)ZnFe3 tetrahedra.

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Fe(1) is bonded to one S(1) and three equivalent S(3) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. The Fe(1)-S(1) bond length is 2.33 Å. All Fe(1)-S(3) bond lengths are 2.35 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. The Zn(1)-S(2) bond length is 2.36 Å. All Zn(1)-S(1) bond lengths are 2.36 Å. In the second Zn site, Zn(2) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. The Zn(2)-S(3) bond length is 2.37 Å. All Zn(2)-S(2) bond lengths are 2.35 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(1)Zn3Fe tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Fe(1) and one Zn(2) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)ZnFe3 tetrahedra.

[CIF] data_Zn2FeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.829 _cell_length_b 3.829 _cell_length_c 9.453 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2FeS3 _chemical_formula_sum 'Zn2 Fe1 S3' _cell_volume 120.048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.667 0.333 0.334 1.0 Zn Zn1 1 0.333 0.667 0.667 1.0 Fe Fe2 1 0.000 0.000 0.001 1.0 S S3 1 0.000 0.000 0.247 1.0 S S4 1 0.667 0.333 0.583 1.0 S S5 1 0.333 0.667 0.918 1.0 [/CIF]

MgTi4O8

Amm2

orthorhombic

MgTi4O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-39°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form OMg2Ti3 trigonal bipyramids that share corners with four equivalent O(4)Mg2Ti2 tetrahedra, corners with two equivalent O(2)Mg2Ti3 trigonal bipyramids, an edgeedge with one O(4)Mg2Ti2 tetrahedra, and edges with three equivalent O(2)Mg2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Ti(2) atoms to form OMg2Ti2 tetrahedra that share corners with two equivalent O(4)Mg2Ti2 tetrahedra, corners with eight equivalent O(2)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(2)Mg2Ti3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms.

MgTi4O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(2) atoms. Both Mg(1)-O(4) bond lengths are 2.10 Å. All Mg(1)-O(2) bond lengths are 2.23 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-39°. The Ti(1)-O(2) bond length is 2.23 Å. The Ti(1)-O(3) bond length is 1.82 Å. Both Ti(1)-O(1) bond lengths are 1.99 Å. Both Ti(1)-O(5) bond lengths are 2.06 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. The Ti(2)-O(1) bond length is 1.92 Å. The Ti(2)-O(4) bond length is 2.02 Å. Both Ti(2)-O(2) bond lengths are 2.06 Å. Both Ti(2)-O(5) bond lengths are 2.06 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form OMg2Ti3 trigonal bipyramids that share corners with four equivalent O(4)Mg2Ti2 tetrahedra, corners with two equivalent O(2)Mg2Ti3 trigonal bipyramids, an edgeedge with one O(4)Mg2Ti2 tetrahedra, and edges with three equivalent O(2)Mg2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Ti(2) atoms to form OMg2Ti2 tetrahedra that share corners with two equivalent O(4)Mg2Ti2 tetrahedra, corners with eight equivalent O(2)Mg2Ti3 trigonal bipyramids, and edges with two equivalent O(2)Mg2Ti3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms.

[CIF] data_MgTi4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.921 _cell_length_b 5.018 _cell_length_c 10.036 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 106.922 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi4O8 _chemical_formula_sum 'Mg1 Ti4 O8' _cell_volume 140.725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.384 0.767 0.750 1.0 Ti Ti1 1 0.874 0.747 0.079 1.0 Ti Ti2 1 0.131 0.263 0.931 1.0 Ti Ti3 1 0.874 0.747 0.421 1.0 Ti Ti4 1 0.131 0.263 0.569 1.0 O O5 1 0.234 0.469 0.404 1.0 O O6 1 0.772 0.544 0.621 1.0 O O7 1 0.772 0.544 0.879 1.0 O O8 1 0.234 0.469 0.096 1.0 O O9 1 0.937 0.874 0.250 1.0 O O10 1 0.041 0.081 0.750 1.0 O O11 1 0.496 0.991 0.994 1.0 O O12 1 0.496 0.991 0.506 1.0 [/CIF]

Fe13O14

R-3

trigonal

Fe13O14 crystallizes in the trigonal R-3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(2) and three equivalent Fe(3) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Fe6 octahedra, corners with three equivalent O(2)Fe5 square pyramids, edges with six equivalent O(3)Fe6 octahedra, and edges with six equivalent O(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded to two equivalent Fe(2) and three equivalent Fe(3) atoms to form OFe5 square pyramids that share a cornercorner with one O(1)Fe6 octahedra, corners with two equivalent O(3)Fe6 octahedra, corners with six equivalent O(2)Fe5 square pyramids, edges with two equivalent O(1)Fe6 octahedra, edges with five equivalent O(3)Fe6 octahedra, and an edgeedge with one O(2)Fe5 square pyramid. The corner-sharing octahedral tilt angles range from 7-8°. In the third O site, O(3) is bonded to one Fe(1), two equivalent Fe(3), and three equivalent Fe(2) atoms to form OFe6 octahedra that share a cornercorner with one O(1)Fe6 octahedra, corners with three equivalent O(3)Fe6 octahedra, corners with two equivalent O(2)Fe5 square pyramids, edges with two equivalent O(1)Fe6 octahedra, edges with five equivalent O(3)Fe6 octahedra, and edges with five equivalent O(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 0-11°.

Fe13O14 crystallizes in the trigonal R-3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Fe(1)-O(3) bond lengths are 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Fe(2)-O(1) bond length is 2.21 Å. There is one shorter (2.10 Å) and one longer (2.13 Å) Fe(2)-O(2) bond length. There are two shorter (2.23 Å) and one longer (2.28 Å) Fe(2)-O(3) bond length. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Fe(3)-O(1) bond length is 2.23 Å. There is one shorter (2.20 Å) and one longer (2.22 Å) Fe(3)-O(3) bond length. There are a spread of Fe(3)-O(2) bond distances ranging from 2.09-2.15 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(2) and three equivalent Fe(3) atoms to form OFe6 octahedra that share corners with three equivalent O(3)Fe6 octahedra, corners with three equivalent O(2)Fe5 square pyramids, edges with six equivalent O(3)Fe6 octahedra, and edges with six equivalent O(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded to two equivalent Fe(2) and three equivalent Fe(3) atoms to form OFe5 square pyramids that share a cornercorner with one O(1)Fe6 octahedra, corners with two equivalent O(3)Fe6 octahedra, corners with six equivalent O(2)Fe5 square pyramids, edges with two equivalent O(1)Fe6 octahedra, edges with five equivalent O(3)Fe6 octahedra, and an edgeedge with one O(2)Fe5 square pyramid. The corner-sharing octahedral tilt angles range from 7-8°. In the third O site, O(3) is bonded to one Fe(1), two equivalent Fe(3), and three equivalent Fe(2) atoms to form OFe6 octahedra that share a cornercorner with one O(1)Fe6 octahedra, corners with three equivalent O(3)Fe6 octahedra, corners with two equivalent O(2)Fe5 square pyramids, edges with two equivalent O(1)Fe6 octahedra, edges with five equivalent O(3)Fe6 octahedra, and edges with five equivalent O(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 0-11°.

[CIF] data_Fe13O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.895 _cell_length_b 6.895 _cell_length_c 6.895 _cell_angle_alpha 72.063 _cell_angle_beta 72.063 _cell_angle_gamma 72.063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe13O14 _chemical_formula_sum 'Fe13 O14' _cell_volume 288.402 _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 Fe Fe0 1 0.500 0.500 0.500 1.0 Fe Fe1 1 0.413 0.720 0.862 1.0 Fe Fe2 1 0.862 0.413 0.720 1.0 Fe Fe3 1 0.934 0.206 0.343 1.0 Fe Fe4 1 0.066 0.794 0.657 1.0 Fe Fe5 1 0.280 0.138 0.587 1.0 Fe Fe6 1 0.343 0.934 0.206 1.0 Fe Fe7 1 0.720 0.862 0.413 1.0 Fe Fe8 1 0.794 0.657 0.066 1.0 Fe Fe9 1 0.138 0.587 0.280 1.0 Fe Fe10 1 0.206 0.343 0.934 1.0 Fe Fe11 1 0.587 0.280 0.138 1.0 Fe Fe12 1 0.657 0.066 0.794 1.0 O O13 1 0.256 0.256 0.256 1.0 O O14 1 0.662 0.964 0.112 1.0 O O15 1 0.744 0.744 0.744 1.0 O O16 1 0.112 0.662 0.964 1.0 O O17 1 0.190 0.473 0.603 1.0 O O18 1 0.527 0.397 0.810 1.0 O O19 1 0.603 0.190 0.473 1.0 O O20 1 0.964 0.112 0.662 1.0 O O21 1 0.036 0.888 0.338 1.0 O O22 1 0.397 0.810 0.527 1.0 O O23 1 0.473 0.603 0.190 1.0 O O24 1 0.810 0.527 0.397 1.0 O O25 1 0.888 0.338 0.036 1.0 O O26 1 0.338 0.036 0.888 1.0 [/CIF]

FeC4PH(OF)3

P-1

triclinic

FeC4PH(OF)3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two FeC4PH(OF)3 clusters. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one C(2), one C(6), one C(8), one P(1), and one P(2) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one C(1), one C(3), one C(7), one P(1), and one P(2) atom. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(2) and one O(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(4,5) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(2) and one O(3) atom. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one P(2), one F(1), one F(2), and one F(3) atom. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one P(1), one F(4), one F(5), and one F(6) atom. In the sixth C site, C(6) is bonded in a linear geometry to one Fe(1) and one O(6) atom. In the seventh C site, C(7) is bonded in a linear geometry to one Fe(2) and one O(4,5) atom. In the eighth C site, C(8) is bonded in a linear geometry to one Fe(1) and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one C(5), and one H(1) atom. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one C(4), and one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(8) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4,5) is bonded in a single-bond geometry to one C(7) atom. In the fifth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(4) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(4) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one C(5) atom.

FeC4PH(OF)3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two FeC4PH(OF)3 clusters. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one C(2), one C(6), one C(8), one P(1), and one P(2) atom. The Fe(1)-C(2) bond length is 1.80 Å. The Fe(1)-C(6) bond length is 1.79 Å. The Fe(1)-C(8) bond length is 1.80 Å. The Fe(1)-P(1) bond length is 2.21 Å. The Fe(1)-P(2) bond length is 2.22 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one C(1), one C(3), one C(7), one P(1), and one P(2) atom. The Fe(2)-C(1) bond length is 1.79 Å. The Fe(2)-C(3) bond length is 1.77 Å. The Fe(2)-C(7) bond length is 1.79 Å. The Fe(2)-P(1) bond length is 2.21 Å. The Fe(2)-P(2) bond length is 2.22 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(2) and one O(1) atom. The C(1)-O(1) bond length is 1.16 Å. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(4,5) atom. The C(2)-O(4,5) bond length is 1.16 Å. In the third C site, C(3) is bonded in a linear geometry to one Fe(2) and one O(3) atom. The C(3)-O(3) bond length is 1.16 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one P(2), one F(1), one F(2), and one F(3) atom. The C(4)-P(2) bond length is 1.89 Å. The C(4)-F(1) bond length is 1.37 Å. The C(4)-F(2) bond length is 1.37 Å. The C(4)-F(3) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one P(1), one F(4), one F(5), and one F(6) atom. The C(5)-P(1) bond length is 1.90 Å. The C(5)-F(4) bond length is 1.37 Å. The C(5)-F(5) bond length is 1.37 Å. The C(5)-F(6) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a linear geometry to one Fe(1) and one O(6) atom. The C(6)-O(6) bond length is 1.15 Å. In the seventh C site, C(7) is bonded in a linear geometry to one Fe(2) and one O(4,5) atom. The C(7)-O(4,5) bond length is 1.16 Å. In the eighth C site, C(8) is bonded in a linear geometry to one Fe(1) and one O(2) atom. The C(8)-O(2) bond length is 1.16 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one C(5), and one H(1) atom. The P(1)-H(1) bond length is 1.41 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one C(4), and one H(2) atom. The P(2)-H(2) bond length is 1.41 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(8) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4,5) is bonded in a single-bond geometry to one C(7) atom. In the fifth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(4) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(4) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one C(5) atom.

[CIF] data_FePHC4(OF)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.308 _cell_length_b 8.473 _cell_length_c 13.210 _cell_angle_alpha 79.180 _cell_angle_beta 80.824 _cell_angle_gamma 69.278 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePHC4(OF)3 _chemical_formula_sum 'Fe4 P4 H4 C16 O12 F12' _cell_volume 849.874 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.790 0.776 0.657 1.0 Fe Fe1 1 0.210 0.224 0.343 1.0 Fe Fe2 1 0.879 0.906 0.805 1.0 Fe Fe3 1 0.121 0.094 0.195 1.0 P P4 1 0.874 0.645 0.810 1.0 P P5 1 0.126 0.355 0.190 1.0 P P6 1 0.616 0.958 0.761 1.0 P P7 1 0.384 0.042 0.239 1.0 H H8 1 0.028 0.503 0.819 1.0 H H9 1 0.972 0.497 0.181 1.0 H H10 1 0.486 0.916 0.833 1.0 H H11 1 0.514 0.084 0.167 1.0 C C12 1 0.891 0.107 0.738 1.0 C C13 1 0.109 0.893 0.262 1.0 C C14 1 0.995 0.646 0.601 1.0 C C15 1 0.005 0.354 0.399 1.0 C C16 1 0.832 0.944 0.935 1.0 C C17 1 0.168 0.056 0.065 1.0 C C18 1 0.468 0.179 0.713 1.0 C C19 1 0.532 0.821 0.287 1.0 C C20 1 0.743 0.545 0.917 1.0 C C21 1 0.257 0.455 0.083 1.0 C C22 1 0.649 0.678 0.627 1.0 C C23 1 0.351 0.322 0.373 1.0 C C24 1 0.110 0.818 0.796 1.0 C C25 1 0.890 0.182 0.204 1.0 C C26 1 0.778 0.938 0.546 1.0 C C27 1 0.222 0.062 0.454 1.0 O O28 1 0.907 0.233 0.695 1.0 O O29 1 0.093 0.767 0.305 1.0 O O30 1 0.777 0.038 0.473 1.0 O O31 1 0.223 0.962 0.527 1.0 O O32 1 0.802 0.968 0.021 1.0 O O33 1 0.198 0.032 0.979 1.0 O O34 1 0.259 0.762 0.790 1.0 O O35 1 0.741 0.238 0.210 1.0 O O36 1 0.127 0.563 0.566 1.0 O O37 1 0.873 0.437 0.434 1.0 O O38 1 0.557 0.615 0.607 1.0 O O39 1 0.443 0.385 0.393 1.0 F F40 1 0.322 0.171 0.682 1.0 F F41 1 0.678 0.829 0.318 1.0 F F42 1 0.414 0.282 0.788 1.0 F F43 1 0.586 0.718 0.212 1.0 F F44 1 0.547 0.257 0.631 1.0 F F45 1 0.453 0.743 0.369 1.0 F F46 1 0.743 0.589 0.011 1.0 F F47 1 0.257 0.411 0.989 1.0 F F48 1 0.809 0.370 0.927 1.0 F F49 1 0.191 0.630 0.073 1.0 F F50 1 0.575 0.591 0.898 1.0 F F51 1 0.425 0.409 0.102 1.0 [/CIF]

Sr4MgFe2(SO3)2

P1

triclinic

Sr4MgFe2(SO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one S(2) and four equivalent S(1) atoms to form distorted SrS5 trigonal bipyramids that share a cornercorner with one Fe(2)SO5 square pyramid, corners with four equivalent Sr(1)S5 trigonal bipyramids, and edges with four equivalent Sr(1)S5 trigonal bipyramids. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one O(6) and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. Mg(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one S(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form FeSO5 square pyramids that share corners with four equivalent Fe(2)SO5 square pyramids and a cornercorner with one Sr(1)S5 trigonal bipyramid. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to four equivalent Sr(1) and one Mg(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(2), and one Fe(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Fe octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(4)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Fe octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the fifth O site, O(5) is bonded to one Sr(4), four equivalent Sr(3), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(5)Sr5Fe octahedra, edges with four equivalent O(5)Sr5Fe octahedra, and edges with four equivalent O(6)Sr5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-49°. In the sixth O site, O(6) is bonded to one Sr(3), four equivalent Sr(4), and one Fe(2) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with four equivalent O(5)Sr5Fe octahedra, edges with four equivalent O(6)Sr5Fe octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-51°.

Sr4MgFe2(SO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one S(2) and four equivalent S(1) atoms to form distorted SrS5 trigonal bipyramids that share a cornercorner with one Fe(2)SO5 square pyramid, corners with four equivalent Sr(1)S5 trigonal bipyramids, and edges with four equivalent Sr(1)S5 trigonal bipyramids. The Sr(1)-S(2) bond length is 2.80 Å. There are three shorter (2.95 Å) and one longer (2.96 Å) Sr(1)-S(1) bond length. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(3), and two equivalent O(4) atoms. There are a spread of Sr(2)-S(2) bond distances ranging from 2.97-3.01 Å. There is one shorter (2.68 Å) and one longer (2.69 Å) Sr(2)-O(3) bond length. There is one shorter (2.68 Å) and one longer (2.69 Å) Sr(2)-O(4) bond length. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one O(6) and four equivalent O(5) atoms. The Sr(3)-O(6) bond length is 2.29 Å. There are a spread of Sr(3)-O(5) bond distances ranging from 2.78-2.80 Å. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms. The Sr(4)-O(5) bond length is 2.79 Å. There is one shorter (2.62 Å) and one longer (2.63 Å) Sr(4)-O(3) bond length. There is one shorter (2.62 Å) and one longer (2.63 Å) Sr(4)-O(4) bond length. There are two shorter (2.82 Å) and two longer (2.83 Å) Sr(4)-O(6) bond lengths. Mg(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent O(1), and two equivalent O(2) atoms. The Mg(1)-S(1) bond length is 2.40 Å. There is one shorter (2.15 Å) and one longer (2.16 Å) Mg(1)-O(1) bond length. There is one shorter (2.15 Å) and one longer (2.16 Å) Mg(1)-O(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. The Fe(1)-O(5) bond length is 1.90 Å. Both Fe(1)-O(1) bond lengths are 2.03 Å. Both Fe(1)-O(2) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to one S(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form FeSO5 square pyramids that share corners with four equivalent Fe(2)SO5 square pyramids and a cornercorner with one Sr(1)S5 trigonal bipyramid. The Fe(2)-S(2) bond length is 3.04 Å. The Fe(2)-O(6) bond length is 2.05 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe(2)-O(3) bond length. Both Fe(2)-O(4) bond lengths are 1.98 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to four equivalent Sr(1) and one Mg(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(2), and one Fe(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Fe octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Fe(2) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(4)Sr4Fe2 octahedra, corners with two equivalent O(5)Sr5Fe octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with two equivalent O(4)Sr4Fe2 octahedra, faces with two equivalent O(6)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-51°. In the fifth O site, O(5) is bonded to one Sr(4), four equivalent Sr(3), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(5)Sr5Fe octahedra, edges with four equivalent O(5)Sr5Fe octahedra, and edges with four equivalent O(6)Sr5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-49°. In the sixth O site, O(6) is bonded to one Sr(3), four equivalent Sr(4), and one Fe(2) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4Fe2 octahedra, corners with four equivalent O(6)Sr5Fe octahedra, edges with four equivalent O(5)Sr5Fe octahedra, edges with four equivalent O(6)Sr5Fe octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, and faces with two equivalent O(4)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-51°.

[CIF] data_Sr4MgFe2(SO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.943 _cell_length_b 3.944 _cell_length_c 16.863 _cell_angle_alpha 94.922 _cell_angle_beta 85.135 _cell_angle_gamma 90.091 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4MgFe2(SO3)2 _chemical_formula_sum 'Sr4 Mg1 Fe2 S2 O6' _cell_volume 260.280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.497 0.000 0.044 1.0 Sr Sr1 1 0.213 0.288 0.818 1.0 Sr Sr2 1 0.846 0.655 0.442 1.0 Sr Sr3 1 0.288 0.212 0.606 1.0 Mg Mg4 1 0.918 0.581 0.245 1.0 Fe Fe5 1 0.389 0.111 0.325 1.0 Fe Fe6 1 0.754 0.747 0.701 1.0 S S7 1 0.974 0.523 0.102 1.0 S S8 1 0.693 0.808 0.882 1.0 O O9 1 0.899 0.101 0.297 1.0 O O10 1 0.399 0.601 0.297 1.0 O O11 1 0.251 0.750 0.710 1.0 O O12 1 0.751 0.250 0.709 1.0 O O13 1 0.347 0.153 0.439 1.0 O O14 1 0.798 0.703 0.578 1.0 [/CIF]

LiV6O7F5

P1

triclinic

LiV6O7F5 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(6), and one F(1) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(7), one F(1), one F(2), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(5)O4F2 octahedra, corners with three equivalent V(6)O3F3 octahedra, corners with three equivalent V(2)O4F2 octahedra, an edgeedge with one V(3)O4F2 octahedra, and an edgeedge with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(7), one F(4), and one F(5) atom to form VO4F2 octahedra that share corners with two equivalent V(4)O4F2 octahedra, corners with three equivalent V(1)O2F4 octahedra, corners with three equivalent V(3)O4F2 octahedra, an edgeedge with one V(6)O3F3 octahedra, and an edgeedge with one V(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(3) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(6)O3F3 octahedra, corners with three equivalent V(2)O4F2 octahedra, corners with three equivalent V(5)O4F2 octahedra, an edgeedge with one V(1)O2F4 octahedra, and an edgeedge with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the fourth V site, V(4) is bonded to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with three equivalent V(6)O3F3 octahedra, corners with three equivalent V(5)O4F2 octahedra, an edgeedge with one V(1)O2F4 octahedra, and an edgeedge with one V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the fifth V site, V(5) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with three equivalent V(3)O4F2 octahedra, corners with three equivalent V(4)O4F2 octahedra, an edgeedge with one V(6)O3F3 octahedra, and an edgeedge with one V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the sixth V site, V(6) is bonded to one O(1), one O(5), one O(6), one F(3), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with three equivalent V(1)O2F4 octahedra, corners with three equivalent V(4)O4F2 octahedra, an edgeedge with one V(2)O4F2 octahedra, and an edgeedge with one V(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one V(2), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(4), one V(5), and one V(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(4), one V(5), and one V(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(3), and one V(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one V(3), one V(4), and one V(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(6) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(6) atom.

LiV6O7F5 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(6), and one F(1) atom. The Li(1)-O(2) bond length is 1.89 Å. The Li(1)-O(3) bond length is 1.86 Å. The Li(1)-O(6) bond length is 1.86 Å. The Li(1)-F(1) bond length is 1.89 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(7), one F(1), one F(2), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(5)O4F2 octahedra, corners with three equivalent V(6)O3F3 octahedra, corners with three equivalent V(2)O4F2 octahedra, an edgeedge with one V(3)O4F2 octahedra, and an edgeedge with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. The V(1)-O(1) bond length is 1.99 Å. The V(1)-O(7) bond length is 1.96 Å. The V(1)-F(1) bond length is 2.09 Å. The V(1)-F(2) bond length is 2.06 Å. The V(1)-F(4) bond length is 2.03 Å. The V(1)-F(5) bond length is 2.04 Å. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(7), one F(4), and one F(5) atom to form VO4F2 octahedra that share corners with two equivalent V(4)O4F2 octahedra, corners with three equivalent V(1)O2F4 octahedra, corners with three equivalent V(3)O4F2 octahedra, an edgeedge with one V(6)O3F3 octahedra, and an edgeedge with one V(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The V(2)-O(2) bond length is 2.09 Å. The V(2)-O(3) bond length is 2.06 Å. The V(2)-O(4) bond length is 1.92 Å. The V(2)-O(7) bond length is 1.99 Å. The V(2)-F(4) bond length is 2.16 Å. The V(2)-F(5) bond length is 2.20 Å. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(3) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(6)O3F3 octahedra, corners with three equivalent V(2)O4F2 octahedra, corners with three equivalent V(5)O4F2 octahedra, an edgeedge with one V(1)O2F4 octahedra, and an edgeedge with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The V(3)-O(1) bond length is 2.01 Å. The V(3)-O(2) bond length is 1.92 Å. The V(3)-O(3) bond length is 2.01 Å. The V(3)-O(4) bond length is 1.98 Å. The V(3)-F(1) bond length is 2.29 Å. The V(3)-F(3) bond length is 2.30 Å. In the fourth V site, V(4) is bonded to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with three equivalent V(6)O3F3 octahedra, corners with three equivalent V(5)O4F2 octahedra, an edgeedge with one V(1)O2F4 octahedra, and an edgeedge with one V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. The V(4)-O(2) bond length is 2.16 Å. The V(4)-O(5) bond length is 1.95 Å. The V(4)-O(6) bond length is 2.04 Å. The V(4)-O(7) bond length is 2.02 Å. The V(4)-F(2) bond length is 2.08 Å. The V(4)-F(3) bond length is 2.08 Å. In the fifth V site, V(5) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with three equivalent V(3)O4F2 octahedra, corners with three equivalent V(4)O4F2 octahedra, an edgeedge with one V(6)O3F3 octahedra, and an edgeedge with one V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. The V(5)-O(3) bond length is 1.99 Å. The V(5)-O(4) bond length is 2.02 Å. The V(5)-O(5) bond length is 1.97 Å. The V(5)-O(6) bond length is 2.04 Å. The V(5)-F(1) bond length is 2.16 Å. The V(5)-F(2) bond length is 2.07 Å. In the sixth V site, V(6) is bonded to one O(1), one O(5), one O(6), one F(3), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with two equivalent V(3)O4F2 octahedra, corners with three equivalent V(1)O2F4 octahedra, corners with three equivalent V(4)O4F2 octahedra, an edgeedge with one V(2)O4F2 octahedra, and an edgeedge with one V(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The V(6)-O(1) bond length is 1.93 Å. The V(6)-O(5) bond length is 1.95 Å. The V(6)-O(6) bond length is 2.00 Å. The V(6)-F(3) bond length is 2.14 Å. The V(6)-F(4) bond length is 2.16 Å. The V(6)-F(5) bond length is 2.18 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one V(2), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(4), one V(5), and one V(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(4), one V(5), and one V(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(3), and one V(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one V(3), one V(4), and one V(6) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(6) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(6) atom.

[CIF] data_LiV6O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.666 _cell_length_b 5.687 _cell_length_c 7.543 _cell_angle_alpha 71.745 _cell_angle_beta 71.729 _cell_angle_gamma 71.730 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV6O7F5 _chemical_formula_sum 'Li1 V6 O7 F5' _cell_volume 212.871 _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 0.573 0.061 0.431 1.0 V V1 1 0.001 0.005 0.001 1.0 V V2 1 0.297 0.322 0.173 1.0 V V3 1 0.649 0.635 0.308 1.0 V V4 1 0.333 0.350 0.677 1.0 V V5 1 0.017 0.996 0.503 1.0 V V6 1 0.696 0.697 0.829 1.0 O O7 1 0.781 0.779 0.027 1.0 O O8 1 0.424 0.414 0.369 1.0 O O9 1 0.370 0.953 0.336 1.0 O O10 1 0.955 0.352 0.333 1.0 O O11 1 0.045 0.647 0.668 1.0 O O12 1 0.645 0.048 0.659 1.0 O O13 1 0.226 0.226 0.966 1.0 F F14 1 0.895 0.892 0.301 1.0 F F15 1 0.108 0.107 0.704 1.0 F F16 1 0.575 0.581 0.635 1.0 F F17 1 0.308 0.700 0.994 1.0 F F18 1 0.692 0.309 1.000 1.0 [/CIF]

Li3Ti6O13

C2/m

monoclinic

Li3Ti6O13 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), and three equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms. In the third Ti site, Ti(3) is bonded to one O(4), one O(6), one O(7), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form OLi2Ti3 trigonal bipyramids that share a cornercorner with one O(5)Li2Ti3 trigonal bipyramid, a cornercorner with one O(3)LiTi4 trigonal bipyramid, corners with two equivalent O(1)Li2Ti3 trigonal bipyramids, an edgeedge with one O(1)Li2Ti3 trigonal bipyramid, edges with three equivalent O(3)LiTi4 trigonal bipyramids, and edges with four equivalent O(5)Li2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Li(2) and three equivalent Ti(3) atoms. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and three equivalent Ti(1) atoms to form distorted OLiTi4 trigonal bipyramids that share a cornercorner with one O(1)Li2Ti3 trigonal bipyramid, a cornercorner with one O(5)Li2Ti3 trigonal bipyramid, corners with two equivalent O(3)LiTi4 trigonal bipyramids, edges with two equivalent O(3)LiTi4 trigonal bipyramids, edges with three equivalent O(1)Li2Ti3 trigonal bipyramids, and edges with three equivalent O(5)Li2Ti3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one Ti(3) atom. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OLi2Ti3 trigonal bipyramids that share a cornercorner with one O(1)Li2Ti3 trigonal bipyramid, a cornercorner with one O(3)LiTi4 trigonal bipyramid, corners with two equivalent O(5)Li2Ti3 trigonal bipyramids, an edgeedge with one O(5)Li2Ti3 trigonal bipyramid, edges with three equivalent O(3)LiTi4 trigonal bipyramids, and edges with four equivalent O(1)Li2Ti3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a linear geometry to one Ti(2) and one Ti(3) atom. In the seventh O site, O(7) is bonded in a square co-planar geometry to two equivalent Li(2) and two equivalent Ti(3) atoms.

Li3Ti6O13 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. The Li(1)-O(3) bond length is 2.07 Å. There is one shorter (2.00 Å) and one longer (2.09 Å) Li(1)-O(1) bond length. Both Li(1)-O(5) bond lengths are 1.99 Å. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(7) atoms. Both Li(2)-O(2) bond lengths are 2.06 Å. Both Li(2)-O(7) bond lengths are 1.99 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), and three equivalent O(3) atoms. The Ti(1)-O(1) bond length is 2.08 Å. The Ti(1)-O(4) bond length is 1.73 Å. The Ti(1)-O(5) bond length is 1.97 Å. There are two shorter (2.04 Å) and one longer (2.49 Å) Ti(1)-O(3) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms. The Ti(2)-O(3) bond length is 2.08 Å. The Ti(2)-O(6) bond length is 1.74 Å. Both Ti(2)-O(1) bond lengths are 2.02 Å. There is one shorter (1.97 Å) and one longer (2.40 Å) Ti(2)-O(5) bond length. In the third Ti site, Ti(3) is bonded to one O(4), one O(6), one O(7), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Ti(3)-O(4) bond length is 2.00 Å. The Ti(3)-O(6) bond length is 1.97 Å. The Ti(3)-O(7) bond length is 1.91 Å. There are two shorter (1.99 Å) and one longer (2.06 Å) Ti(3)-O(2) bond length. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form OLi2Ti3 trigonal bipyramids that share a cornercorner with one O(5)Li2Ti3 trigonal bipyramid, a cornercorner with one O(3)LiTi4 trigonal bipyramid, corners with two equivalent O(1)Li2Ti3 trigonal bipyramids, an edgeedge with one O(1)Li2Ti3 trigonal bipyramid, edges with three equivalent O(3)LiTi4 trigonal bipyramids, and edges with four equivalent O(5)Li2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Li(2) and three equivalent Ti(3) atoms. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and three equivalent Ti(1) atoms to form distorted OLiTi4 trigonal bipyramids that share a cornercorner with one O(1)Li2Ti3 trigonal bipyramid, a cornercorner with one O(5)Li2Ti3 trigonal bipyramid, corners with two equivalent O(3)LiTi4 trigonal bipyramids, edges with two equivalent O(3)LiTi4 trigonal bipyramids, edges with three equivalent O(1)Li2Ti3 trigonal bipyramids, and edges with three equivalent O(5)Li2Ti3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(1) and one Ti(3) atom. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OLi2Ti3 trigonal bipyramids that share a cornercorner with one O(1)Li2Ti3 trigonal bipyramid, a cornercorner with one O(3)LiTi4 trigonal bipyramid, corners with two equivalent O(5)Li2Ti3 trigonal bipyramids, an edgeedge with one O(5)Li2Ti3 trigonal bipyramid, edges with three equivalent O(3)LiTi4 trigonal bipyramids, and edges with four equivalent O(1)Li2Ti3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a linear geometry to one Ti(2) and one Ti(3) atom. In the seventh O site, O(7) is bonded in a square co-planar geometry to two equivalent Li(2) and two equivalent Ti(3) atoms.

[CIF] data_Li3Ti6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.340 _cell_length_b 6.340 _cell_length_c 10.515 _cell_angle_alpha 79.816 _cell_angle_beta 79.816 _cell_angle_gamma 36.544 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Ti6O13 _chemical_formula_sum 'Li3 Ti6 O13' _cell_volume 247.235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.931 0.931 0.413 1.0 Li Li1 1 0.000 0.000 0.000 1.0 Li Li2 1 0.069 0.069 0.587 1.0 Ti Ti3 1 0.718 0.718 0.641 1.0 Ti Ti4 1 0.598 0.598 0.360 1.0 Ti Ti5 1 0.658 0.658 0.001 1.0 Ti Ti6 1 0.342 0.342 0.999 1.0 Ti Ti7 1 0.402 0.402 0.640 1.0 Ti Ti8 1 0.282 0.282 0.359 1.0 O O9 1 0.893 0.893 0.607 1.0 O O10 1 0.829 0.829 0.000 1.0 O O11 1 0.762 0.762 0.400 1.0 O O12 1 0.684 0.684 0.808 1.0 O O13 1 0.568 0.568 0.593 1.0 O O14 1 0.622 0.622 0.192 1.0 O O15 1 0.378 0.378 0.808 1.0 O O16 1 0.500 0.500 0.000 1.0 O O17 1 0.432 0.432 0.407 1.0 O O18 1 0.316 0.316 0.192 1.0 O O19 1 0.238 0.238 0.600 1.0 O O20 1 0.171 0.171 1.000 1.0 O O21 1 0.107 0.107 0.393 1.0 [/CIF]

CuZn(WO4)2

P1

triclinic

CuZn(WO4)2 crystallizes in the triclinic P1 space group. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted WO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second W site, W(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form distorted WO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form CuO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Zn(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted ZnO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Zn(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one W(1), one Cu(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one W(2), one Cu(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one W(1), one W(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one W(1), one Cu(1), and one Zn(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one W(2), one Cu(1), and one Zn(1) atom.

CuZn(WO4)2 crystallizes in the triclinic P1 space group. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted WO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. The W(1)-O(1) bond length is 2.09 Å. The W(1)-O(2) bond length is 1.99 Å. The W(1)-O(3) bond length is 1.87 Å. The W(1)-O(5) bond length is 2.17 Å. The W(1)-O(6) bond length is 1.90 Å. The W(1)-O(7) bond length is 1.84 Å. In the second W site, W(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form distorted WO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. The W(2)-O(1) bond length is 1.97 Å. The W(2)-O(2) bond length is 2.12 Å. The W(2)-O(4) bond length is 1.87 Å. The W(2)-O(5) bond length is 1.93 Å. The W(2)-O(6) bond length is 2.10 Å. The W(2)-O(8) bond length is 1.82 Å. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form CuO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Cu(1)-O(2) bond length is 2.01 Å. The Cu(1)-O(3) bond length is 2.00 Å. The Cu(1)-O(4) bond length is 2.05 Å. The Cu(1)-O(6) bond length is 2.36 Å. The Cu(1)-O(7) bond length is 1.97 Å. The Cu(1)-O(8) bond length is 2.39 Å. Zn(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted ZnO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. The Zn(1)-O(1) bond length is 2.08 Å. The Zn(1)-O(3) bond length is 2.16 Å. The Zn(1)-O(4) bond length is 2.06 Å. The Zn(1)-O(5) bond length is 2.11 Å. The Zn(1)-O(7) bond length is 2.50 Å. The Zn(1)-O(8) bond length is 2.02 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Zn(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one W(1), one Cu(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one W(2), one Cu(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one W(1), one W(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one W(1), one W(2), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one W(1), one Cu(1), and one Zn(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one W(2), one Cu(1), and one Zn(1) atom.

[CIF] data_ZnCu(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.745 _cell_length_b 5.011 _cell_length_c 5.883 _cell_angle_alpha 88.354 _cell_angle_beta 86.012 _cell_angle_gamma 87.150 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu(WO4)2 _chemical_formula_sum 'Zn1 Cu1 W2 O8' _cell_volume 139.325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.489 0.740 0.322 1.0 Cu Cu1 1 0.499 0.246 0.659 1.0 W W2 1 0.997 0.756 0.829 1.0 W W3 1 0.004 0.251 0.171 1.0 O O4 1 0.786 0.937 0.112 1.0 O O5 1 0.221 0.072 0.883 1.0 O O6 1 0.266 0.588 0.628 1.0 O O7 1 0.735 0.399 0.385 1.0 O O8 1 0.219 0.565 0.106 1.0 O O9 1 0.789 0.448 0.909 1.0 O O10 1 0.745 0.916 0.639 1.0 O O11 1 0.250 0.082 0.358 1.0 [/CIF]

Rb2CuInCl6

Fm-3m

cubic

Rb2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Cu(1)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent In(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Rb(1), one Cu(1), and one In(1) atom to form a mixture of distorted corner, face, and edge-sharing ClRb4InCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Rb2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Cl(1) atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent Rb(1)Cl12 cuboctahedra, faces with six equivalent Rb(1)Cl12 cuboctahedra, faces with four equivalent Cu(1)Cl6 octahedra, and faces with four equivalent In(1)Cl6 octahedra. All Rb(1)-Cl(1) bond lengths are 3.62 Å. Cu(1) is bonded to six equivalent Cl(1) atoms to form CuCl6 octahedra that share corners with six equivalent In(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-Cl(1) bond lengths are 2.54 Å. In(1) is bonded to six equivalent Cl(1) atoms to form InCl6 octahedra that share corners with six equivalent Cu(1)Cl6 octahedra and faces with eight equivalent Rb(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. All In(1)-Cl(1) bond lengths are 2.59 Å. Cl(1) is bonded to four equivalent Rb(1), one Cu(1), and one In(1) atom to form a mixture of distorted corner, face, and edge-sharing ClRb4InCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Rb2InCuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.246 _cell_length_b 7.246 _cell_length_c 7.246 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2InCuCl6 _chemical_formula_sum 'Rb2 In1 Cu1 Cl6' _cell_volume 269.006 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy 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 Cu Cu3 1 0.500 0.500 0.500 1.0 Cl Cl4 1 0.747 0.253 0.253 1.0 Cl Cl5 1 0.253 0.253 0.747 1.0 Cl Cl6 1 0.253 0.747 0.747 1.0 Cl Cl7 1 0.253 0.747 0.253 1.0 Cl Cl8 1 0.747 0.253 0.747 1.0 Cl Cl9 1 0.747 0.747 0.253 1.0 [/CIF]

CeAu2Ag

Fm-3m

cubic

CeAu2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. Ce(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. Au(1) is bonded in a body-centered cubic geometry to four equivalent Ce(1) and four equivalent Ag(1) atoms. Ag(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Au(1) atoms.

CeAu2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. Ce(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Ce(1)-Au(1) bond lengths are 3.06 Å. Au(1) is bonded in a body-centered cubic geometry to four equivalent Ce(1) and four equivalent Ag(1) atoms. All Au(1)-Ag(1) bond lengths are 3.06 Å. Ag(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Au(1) atoms.

[CIF] data_CeAgAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.993 _cell_length_b 4.993 _cell_length_c 4.993 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAgAu2 _chemical_formula_sum 'Ce1 Ag1 Au2' _cell_volume 88.042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.750 0.750 0.750 1.0 Ag Ag1 1 0.250 0.250 0.250 1.0 Au Au2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 [/CIF]

YCdB

F-43m

cubic

YCdB is half-Heusler structured and crystallizes in the cubic F-43m space group. Y(1) is bonded to six equivalent Cd(1) and four equivalent B(1) atoms to form a mixture of distorted face and corner-sharing YCd6B4 tetrahedra. Cd(1) is bonded in a 10-coordinate geometry to six equivalent Y(1) and four equivalent B(1) atoms. B(1) is bonded in a body-centered cubic geometry to four equivalent Y(1) and four equivalent Cd(1) atoms.

YCdB is half-Heusler structured and crystallizes in the cubic F-43m space group. Y(1) is bonded to six equivalent Cd(1) and four equivalent B(1) atoms to form a mixture of distorted face and corner-sharing YCd6B4 tetrahedra. All Y(1)-Cd(1) bond lengths are 3.07 Å. All Y(1)-B(1) bond lengths are 2.66 Å. Cd(1) is bonded in a 10-coordinate geometry to six equivalent Y(1) and four equivalent B(1) atoms. All Cd(1)-B(1) bond lengths are 2.66 Å. B(1) is bonded in a body-centered cubic geometry to four equivalent Y(1) and four equivalent Cd(1) atoms.

[CIF] data_YCdB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.338 _cell_length_b 4.338 _cell_length_c 4.338 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCdB _chemical_formula_sum 'Y1 Cd1 B1' _cell_volume 57.723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.500 0.500 0.500 1.0 Cd Cd1 1 0.000 0.000 0.000 1.0 B B2 1 0.250 0.250 0.250 1.0 [/CIF]

CuGaSnSe4

I-4

tetragonal

CuGaSnSe4 crystallizes in the tetragonal I-4 space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Sn(1)Se4 tetrahedra. Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Sn(1)Se4 tetrahedra. Sn(1) is bonded to four equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Ga(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Ga(1), and one Sn(1) atom.

CuGaSnSe4 crystallizes in the tetragonal I-4 space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with four equivalent Sn(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.44 Å. Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Sn(1)Se4 tetrahedra. All Ga(1)-Se(1) bond lengths are 2.47 Å. Sn(1) is bonded to four equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Ga(1)Se4 tetrahedra. All Sn(1)-Se(1) bond lengths are 2.59 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Ga(1), and one Sn(1) atom.

[CIF] data_GaCuSnSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.935 _cell_length_b 6.935 _cell_length_c 6.935 _cell_angle_alpha 131.662 _cell_angle_beta 131.662 _cell_angle_gamma 70.763 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCuSnSe4 _chemical_formula_sum 'Ga1 Cu1 Sn1 Se4' _cell_volume 182.376 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.750 0.250 0.500 1.0 Cu Cu1 1 0.250 0.750 0.500 1.0 Sn Sn2 1 0.500 0.500 0.000 1.0 Se Se3 1 0.641 0.645 0.538 1.0 Se Se4 1 0.107 0.102 0.462 1.0 Se Se5 1 0.898 0.359 0.004 1.0 Se Se6 1 0.355 0.893 0.996 1.0 [/CIF]

LiVPO4OH

P-1

triclinic

LiVPO4OH crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a square co-planar geometry to one O(10), one O(5), one O(6), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, and an edgeedge with one P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, and an edgeedge with one P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the second P site, P(2) is bonded to one O(10), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. There are ten inequivalent O sites. In the first O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one P(1) atom. In the second O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(2), and one H(1) atom. In the eighth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), and one H(2) atom. In the ninth O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the tenth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom.

LiVPO4OH crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.21 Å. The Li(1)-O(2) bond length is 2.22 Å. The Li(1)-O(5) bond length is 1.99 Å. The Li(1)-O(6) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a square co-planar geometry to one O(10), one O(5), one O(6), and one O(9) atom. The Li(2)-O(10) bond length is 2.06 Å. The Li(2)-O(5) bond length is 2.07 Å. The Li(2)-O(6) bond length is 2.07 Å. The Li(2)-O(9) bond length is 2.05 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, an edgeedge with one V(2)O6 octahedra, and an edgeedge with one P(2)O4 tetrahedra. The V(1)-O(10) bond length is 2.14 Å. The V(1)-O(2) bond length is 2.05 Å. The V(1)-O(4) bond length is 2.02 Å. The V(1)-O(6) bond length is 1.95 Å. The V(1)-O(7) bond length is 2.12 Å. The V(1)-O(8) bond length is 2.14 Å. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, an edgeedge with one V(1)O6 octahedra, and an edgeedge with one P(1)O4 tetrahedra. The V(2)-O(1) bond length is 2.05 Å. The V(2)-O(3) bond length is 2.02 Å. The V(2)-O(5) bond length is 1.95 Å. The V(2)-O(7) bond length is 2.14 Å. The V(2)-O(8) bond length is 2.12 Å. The V(2)-O(9) bond length is 2.14 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(9) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.57 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one P(1) atom. In the second O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(2), and one H(1) atom. In the eighth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one V(1), and one H(2) atom. In the ninth O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the tenth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom.

[CIF] data_LiVPHO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.442 _cell_length_b 6.211 _cell_length_c 6.580 _cell_angle_alpha 75.553 _cell_angle_beta 76.469 _cell_angle_gamma 103.881 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVPHO5 _chemical_formula_sum 'Li2 V2 P2 H2 O10' _cell_volume 198.624 _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 H H0 1 0.334 0.054 0.166 1.0 H H1 1 0.666 0.946 0.834 1.0 Li Li2 1 1.000 1.000 0.500 1.0 Li Li3 1 0.000 1.000 1.000 1.0 O O4 1 0.351 0.321 0.359 1.0 O O5 1 0.649 0.679 0.641 1.0 O O6 1 0.744 0.349 0.044 1.0 O O7 1 0.256 0.651 0.956 1.0 O O8 1 0.176 0.916 0.243 1.0 O O9 1 0.824 0.084 0.757 1.0 O O10 1 0.168 0.586 0.615 1.0 O O11 1 0.832 0.414 0.385 1.0 O O12 1 0.334 0.290 0.847 1.0 O O13 1 0.666 0.710 0.153 1.0 P P14 1 0.654 0.449 0.230 1.0 P P15 1 0.346 0.551 0.770 1.0 V V16 1 0.241 0.616 0.273 1.0 V V17 1 0.759 0.384 0.727 1.0 [/CIF]

ZnSn2O4

Cm

monoclinic

ZnSn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(13), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(8)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, corners with two equivalent Sn(6)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the second Zn site, Zn(2) is bonded to one O(2), one O(5), and two equivalent O(7) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(5)O6 octahedra, corners with three equivalent Sn(4)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the third Zn site, Zn(3) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Sn(9)O4 tetrahedra, an edgeedge with one Sn(2)O6 octahedra, an edgeedge with one Sn(8)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(6)O6 octahedra. In the fourth Zn site, Zn(4) is bonded to one O(11), one O(8), and two equivalent O(14) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(5)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, corners with three equivalent Sn(7)O6 octahedra, and corners with four equivalent Sn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. In the fifth Zn site, Zn(5) is bonded to one O(12), one O(9), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(5)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, corners with three equivalent Sn(4)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the sixth Zn site, Zn(6) is bonded to one O(15), one O(17), and two equivalent O(10) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(8)O6 octahedra, corners with two equivalent Sn(5)O6 octahedra, corners with two equivalent Sn(6)O6 octahedra, corners with three equivalent Sn(7)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are nine inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(4)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. In the second Sn site, Sn(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(4)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. In the third Sn site, Sn(3) is bonded to one O(10), one O(12), one O(15), one O(5), one O(7), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Sn(4)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, edges with two equivalent Sn(3)O6 octahedra, and edges with two equivalent Sn(5)O6 octahedra. In the fourth Sn site, Sn(4) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, an edgeedge with one Sn(2)O6 octahedra, an edgeedge with one Sn(5)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(3)O6 octahedra. In the fifth Sn site, Sn(5) is bonded to one O(12), one O(8), two equivalent O(10), and two equivalent O(7) atoms to form SnO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Sn(4)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, and edges with four equivalent Sn(3)O6 octahedra. In the sixth Sn site, Sn(6) is bonded to one O(11), one O(13), one O(14), one O(16), one O(17), and one O(18) atom to form SnO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Sn(9)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, edges with two equivalent Sn(6)O6 octahedra, and edges with two equivalent Sn(8)O6 octahedra. In the seventh Sn site, Sn(7) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(14) atoms to form SnO6 octahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, an edgeedge with one Sn(5)O6 octahedra, an edgeedge with one Sn(8)O6 octahedra, edges with two equivalent Sn(3)O6 octahedra, and edges with two equivalent Sn(6)O6 octahedra. In the eighth Sn site, Sn(8) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(16) atoms to form SnO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Sn(9)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, and edges with four equivalent Sn(6)O6 octahedra. In the ninth Sn site, Sn(9) is bonded to one O(18), one O(6), and two equivalent O(16) atoms to form SnO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with four equivalent Sn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(3), and two equivalent Sn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zn(2), one Sn(2), and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(3), one Sn(1), and one Sn(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Zn(5), one Sn(1), one Sn(2), and one Sn(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Zn(2), one Sn(4), and two equivalent Sn(3) atoms. In the sixth O site, O(6) is bonded to one Sn(2), one Sn(9), and two equivalent Sn(1) atoms to form corner-sharing OSn4 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Zn(2), one Sn(3), one Sn(4), and one Sn(5) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Zn(4), one Sn(5), and two equivalent Sn(3) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Zn(5), one Sn(4), and two equivalent Sn(1) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Zn(6), one Sn(3), one Sn(5), and one Sn(7) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Zn(4), one Sn(7), and two equivalent Sn(6) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Zn(5), one Sn(5), and two equivalent Sn(3) atoms. In the thirteenth O site, O(13) is bonded to one Zn(1), one Sn(8), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing OZnSn3 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Zn(4), one Sn(6), one Sn(7), and one Sn(8) atom to form a mixture of distorted corner and edge-sharing OZnSn3 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Zn(6), one Sn(7), and two equivalent Sn(3) atoms. In the sixteenth O site, O(16) is bonded to one Zn(3), one Sn(6), one Sn(8), and one Sn(9) atom to form OZnSn3 tetrahedra that share a cornercorner with one O(6)Sn4 tetrahedra, a cornercorner with one O(16)ZnSn3 tetrahedra, a cornercorner with one O(18)ZnSn3 tetrahedra, corners with two equivalent O(13)ZnSn3 trigonal pyramids, corners with three equivalent O(14)ZnSn3 trigonal pyramids, an edgeedge with one O(16)ZnSn3 tetrahedra, and an edgeedge with one O(18)ZnSn3 tetrahedra. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Zn(6), one Sn(8), and two equivalent Sn(6) atoms. In the eighteenth O site, O(18) is bonded to one Zn(3), one Sn(9), and two equivalent Sn(6) atoms to form OZnSn3 tetrahedra that share a cornercorner with one O(6)Sn4 tetrahedra, corners with two equivalent O(16)ZnSn3 tetrahedra, corners with two equivalent O(13)ZnSn3 trigonal pyramids, corners with two equivalent O(14)ZnSn3 trigonal pyramids, and edges with two equivalent O(16)ZnSn3 tetrahedra.

ZnSn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(13), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(8)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, corners with two equivalent Sn(6)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. The Zn(1)-O(1) bond length is 2.12 Å. The Zn(1)-O(13) bond length is 2.30 Å. Both Zn(1)-O(3) bond lengths are 2.15 Å. In the second Zn site, Zn(2) is bonded to one O(2), one O(5), and two equivalent O(7) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(5)O6 octahedra, corners with three equivalent Sn(4)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. The Zn(2)-O(2) bond length is 2.24 Å. The Zn(2)-O(5) bond length is 2.13 Å. Both Zn(2)-O(7) bond lengths are 2.02 Å. In the third Zn site, Zn(3) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Sn(9)O4 tetrahedra, an edgeedge with one Sn(2)O6 octahedra, an edgeedge with one Sn(8)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(6)O6 octahedra. The Zn(3)-O(1) bond length is 2.23 Å. The Zn(3)-O(18) bond length is 2.17 Å. Both Zn(3)-O(16) bond lengths are 2.14 Å. Both Zn(3)-O(3) bond lengths are 2.21 Å. In the fourth Zn site, Zn(4) is bonded to one O(11), one O(8), and two equivalent O(14) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(5)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, corners with three equivalent Sn(7)O6 octahedra, and corners with four equivalent Sn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. The Zn(4)-O(11) bond length is 2.07 Å. The Zn(4)-O(8) bond length is 2.20 Å. Both Zn(4)-O(14) bond lengths are 2.07 Å. In the fifth Zn site, Zn(5) is bonded to one O(12), one O(9), and two equivalent O(4) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(5)O6 octahedra, corners with two equivalent Sn(2)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, corners with three equivalent Sn(4)O6 octahedra, and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. The Zn(5)-O(12) bond length is 2.19 Å. The Zn(5)-O(9) bond length is 2.07 Å. Both Zn(5)-O(4) bond lengths are 2.06 Å. In the sixth Zn site, Zn(6) is bonded to one O(15), one O(17), and two equivalent O(10) atoms to form ZnO4 tetrahedra that share a cornercorner with one Sn(8)O6 octahedra, corners with two equivalent Sn(5)O6 octahedra, corners with two equivalent Sn(6)O6 octahedra, corners with three equivalent Sn(7)O6 octahedra, and corners with four equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. The Zn(6)-O(15) bond length is 2.17 Å. The Zn(6)-O(17) bond length is 2.23 Å. Both Zn(6)-O(10) bond lengths are 2.01 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form SnO6 octahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(4)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. The Sn(1)-O(1) bond length is 2.22 Å. The Sn(1)-O(2) bond length is 2.27 Å. The Sn(1)-O(3) bond length is 2.23 Å. The Sn(1)-O(4) bond length is 2.21 Å. The Sn(1)-O(6) bond length is 2.17 Å. The Sn(1)-O(9) bond length is 2.21 Å. In the second Sn site, Sn(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form SnO6 octahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Sn(9)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, corners with two equivalent Zn(5)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(4)O6 octahedra, and edges with four equivalent Sn(1)O6 octahedra. The Sn(2)-O(2) bond length is 2.27 Å. The Sn(2)-O(6) bond length is 2.16 Å. Both Sn(2)-O(3) bond lengths are 2.21 Å. Both Sn(2)-O(4) bond lengths are 2.19 Å. In the third Sn site, Sn(3) is bonded to one O(10), one O(12), one O(15), one O(5), one O(7), and one O(8) atom to form SnO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Sn(4)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, edges with two equivalent Sn(3)O6 octahedra, and edges with two equivalent Sn(5)O6 octahedra. The Sn(3)-O(10) bond length is 2.13 Å. The Sn(3)-O(12) bond length is 2.22 Å. The Sn(3)-O(15) bond length is 2.20 Å. The Sn(3)-O(5) bond length is 2.19 Å. The Sn(3)-O(7) bond length is 2.12 Å. The Sn(3)-O(8) bond length is 2.23 Å. In the fourth Sn site, Sn(4) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, an edgeedge with one Sn(2)O6 octahedra, an edgeedge with one Sn(5)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(3)O6 octahedra. The Sn(4)-O(5) bond length is 2.45 Å. The Sn(4)-O(9) bond length is 2.51 Å. Both Sn(4)-O(4) bond lengths are 2.51 Å. Both Sn(4)-O(7) bond lengths are 2.40 Å. In the fifth Sn site, Sn(5) is bonded to one O(12), one O(8), two equivalent O(10), and two equivalent O(7) atoms to form SnO6 octahedra that share a cornercorner with one Zn(4)O4 tetrahedra, a cornercorner with one Zn(5)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra, an edgeedge with one Sn(4)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, and edges with four equivalent Sn(3)O6 octahedra. The Sn(5)-O(12) bond length is 2.48 Å. The Sn(5)-O(8) bond length is 2.38 Å. Both Sn(5)-O(10) bond lengths are 2.43 Å. Both Sn(5)-O(7) bond lengths are 2.35 Å. In the sixth Sn site, Sn(6) is bonded to one O(11), one O(13), one O(14), one O(16), one O(17), and one O(18) atom to form SnO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Sn(9)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, edges with two equivalent Sn(6)O6 octahedra, and edges with two equivalent Sn(8)O6 octahedra. The Sn(6)-O(11) bond length is 2.19 Å. The Sn(6)-O(13) bond length is 2.25 Å. The Sn(6)-O(14) bond length is 2.19 Å. The Sn(6)-O(16) bond length is 2.14 Å. The Sn(6)-O(17) bond length is 2.27 Å. The Sn(6)-O(18) bond length is 2.15 Å. In the seventh Sn site, Sn(7) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(14) atoms to form SnO6 octahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, an edgeedge with one Sn(5)O6 octahedra, an edgeedge with one Sn(8)O6 octahedra, edges with two equivalent Sn(3)O6 octahedra, and edges with two equivalent Sn(6)O6 octahedra. The Sn(7)-O(11) bond length is 2.59 Å. The Sn(7)-O(15) bond length is 2.39 Å. Both Sn(7)-O(10) bond lengths are 2.35 Å. Both Sn(7)-O(14) bond lengths are 2.61 Å. In the eighth Sn site, Sn(8) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(16) atoms to form SnO6 octahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra, corners with two equivalent Sn(9)O4 tetrahedra, an edgeedge with one Zn(3)O6 octahedra, an edgeedge with one Sn(7)O6 octahedra, and edges with four equivalent Sn(6)O6 octahedra. The Sn(8)-O(13) bond length is 2.25 Å. The Sn(8)-O(17) bond length is 2.25 Å. Both Sn(8)-O(14) bond lengths are 2.16 Å. Both Sn(8)-O(16) bond lengths are 2.12 Å. In the ninth Sn site, Sn(9) is bonded to one O(18), one O(6), and two equivalent O(16) atoms to form SnO4 tetrahedra that share a cornercorner with one Sn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(8)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with four equivalent Sn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. The Sn(9)-O(18) bond length is 2.31 Å. The Sn(9)-O(6) bond length is 2.50 Å. Both Sn(9)-O(16) bond lengths are 2.33 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(3), and two equivalent Sn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zn(2), one Sn(2), and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Zn(1), one Zn(3), one Sn(1), and one Sn(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Zn(5), one Sn(1), one Sn(2), and one Sn(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Zn(2), one Sn(4), and two equivalent Sn(3) atoms. In the sixth O site, O(6) is bonded to one Sn(2), one Sn(9), and two equivalent Sn(1) atoms to form corner-sharing OSn4 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Zn(2), one Sn(3), one Sn(4), and one Sn(5) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Zn(4), one Sn(5), and two equivalent Sn(3) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Zn(5), one Sn(4), and two equivalent Sn(1) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Zn(6), one Sn(3), one Sn(5), and one Sn(7) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Zn(4), one Sn(7), and two equivalent Sn(6) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Zn(5), one Sn(5), and two equivalent Sn(3) atoms. In the thirteenth O site, O(13) is bonded to one Zn(1), one Sn(8), and two equivalent Sn(6) atoms to form a mixture of distorted corner and edge-sharing OZnSn3 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Zn(4), one Sn(6), one Sn(7), and one Sn(8) atom to form a mixture of distorted corner and edge-sharing OZnSn3 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Zn(6), one Sn(7), and two equivalent Sn(3) atoms. In the sixteenth O site, O(16) is bonded to one Zn(3), one Sn(6), one Sn(8), and one Sn(9) atom to form OZnSn3 tetrahedra that share a cornercorner with one O(6)Sn4 tetrahedra, a cornercorner with one O(16)ZnSn3 tetrahedra, a cornercorner with one O(18)ZnSn3 tetrahedra, corners with two equivalent O(13)ZnSn3 trigonal pyramids, corners with three equivalent O(14)ZnSn3 trigonal pyramids, an edgeedge with one O(16)ZnSn3 tetrahedra, and an edgeedge with one O(18)ZnSn3 tetrahedra. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Zn(6), one Sn(8), and two equivalent Sn(6) atoms. In the eighteenth O site, O(18) is bonded to one Zn(3), one Sn(9), and two equivalent Sn(6) atoms to form OZnSn3 tetrahedra that share a cornercorner with one O(6)Sn4 tetrahedra, corners with two equivalent O(16)ZnSn3 tetrahedra, corners with two equivalent O(13)ZnSn3 trigonal pyramids, corners with two equivalent O(14)ZnSn3 trigonal pyramids, and edges with two equivalent O(16)ZnSn3 tetrahedra.

[CIF] data_Zn(SnO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.589 _cell_length_b 6.589 _cell_length_c 16.077 _cell_angle_alpha 89.456 _cell_angle_beta 89.456 _cell_angle_gamma 60.240 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(SnO2)2 _chemical_formula_sum 'Zn6 Sn12 O24' _cell_volume 605.854 _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 Zn Zn0 1 0.167 0.167 0.951 1.0 Zn Zn1 1 0.494 0.494 0.614 1.0 Zn Zn2 1 0.500 0.500 0.000 1.0 Zn Zn3 1 0.830 0.830 0.287 1.0 Zn Zn4 1 0.171 0.171 0.718 1.0 Zn Zn5 1 0.505 0.505 0.382 1.0 Sn Sn6 1 0.175 0.663 0.835 1.0 Sn Sn7 1 0.663 0.663 0.835 1.0 Sn Sn8 1 0.498 0.999 0.501 1.0 Sn Sn9 1 0.663 0.175 0.835 1.0 Sn Sn10 1 0.836 0.836 0.668 1.0 Sn Sn11 1 0.999 0.999 0.500 1.0 Sn Sn12 1 0.830 0.334 0.167 1.0 Sn Sn13 1 0.999 0.498 0.501 1.0 Sn Sn14 1 0.334 0.830 0.167 1.0 Sn Sn15 1 0.163 0.163 0.335 1.0 Sn Sn16 1 0.334 0.334 0.167 1.0 Sn Sn17 1 0.835 0.835 0.049 1.0 O O18 1 0.347 0.347 0.915 1.0 O O19 1 0.501 0.501 0.753 1.0 O O20 1 0.348 0.805 0.915 1.0 O O21 1 0.805 0.348 0.915 1.0 O O22 1 0.500 1.000 0.769 1.0 O O23 1 0.671 0.671 0.572 1.0 O O24 1 1.000 0.500 0.769 1.0 O O25 1 0.832 0.832 0.893 1.0 O O26 1 0.644 0.161 0.574 1.0 O O27 1 0.822 0.822 0.423 1.0 O O28 1 0.003 0.003 0.769 1.0 O O29 1 0.161 0.644 0.574 1.0 O O30 1 0.837 0.363 0.422 1.0 O O31 1 0.993 0.993 0.229 1.0 O O32 1 0.363 0.837 0.422 1.0 O O33 1 0.183 0.183 0.581 1.0 O O34 1 0.167 0.167 0.093 1.0 O O35 1 0.996 0.509 0.228 1.0 O O36 1 0.325 0.325 0.427 1.0 O O37 1 0.509 0.996 0.228 1.0 O O38 1 0.224 0.637 0.091 1.0 O O39 1 0.498 0.498 0.244 1.0 O O40 1 0.637 0.224 0.091 1.0 O O41 1 0.640 0.640 0.091 1.0 [/CIF]

Li3WCo4O8

C2/m

monoclinic

Li3WCo4O8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one W(1), and two equivalent Co(2) atoms to form OLi3Co2W octahedra that share corners with six equivalent O(1)Li3Co2W octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2Co3W octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one W(1), one Co(1), one Co(2), and one Co(3) atom to form OLi2Co3W octahedra that share corners with six equivalent O(2)Li2Co3W octahedra, edges with four equivalent O(2)Li2Co3W octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with four equivalent O(1)Li3Co2W octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(3), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3Co2W octahedra, and edges with eight equivalent O(2)Li2Co3W octahedra. The corner-sharing octahedra are not tilted.

Li3WCo4O8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(1)-O(1) bond lengths are 2.17 Å. Both Li(1)-O(2) bond lengths are 2.05 Å. Both Li(1)-O(3) bond lengths are 2.28 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Li(2)-O(1) bond lengths are 2.20 Å. All Li(2)-O(2) bond lengths are 2.29 Å. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. Both W(1)-O(1) bond lengths are 1.96 Å. All W(1)-O(2) bond lengths are 2.07 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Co(1)-O(3) bond lengths are 2.08 Å. All Co(1)-O(2) bond lengths are 2.18 Å. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Co(2)-O(1) bond lengths are 2.20 Å. Both Co(2)-O(2) bond lengths are 2.11 Å. Both Co(2)-O(3) bond lengths are 2.08 Å. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Co(3)-O(3) bond lengths are 2.08 Å. All Co(3)-O(2) bond lengths are 2.18 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one W(1), and two equivalent Co(2) atoms to form OLi3Co2W octahedra that share corners with six equivalent O(1)Li3Co2W octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2Co3W octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one W(1), one Co(1), one Co(2), and one Co(3) atom to form OLi2Co3W octahedra that share corners with six equivalent O(2)Li2Co3W octahedra, edges with four equivalent O(2)Li2Co3W octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with four equivalent O(1)Li3Co2W octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(3), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3Co2W octahedra, and edges with eight equivalent O(2)Li2Co3W octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li3Co4WO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.015 _cell_length_b 6.015 _cell_length_c 6.175 _cell_angle_alpha 59.280 _cell_angle_beta 59.280 _cell_angle_gamma 61.564 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Co4WO8 _chemical_formula_sum 'Li3 Co4 W1 O8' _cell_volume 157.959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.000 1.0 Li Li1 1 0.500 0.000 0.000 1.0 Li Li2 1 0.000 0.000 0.500 1.0 Co Co3 1 0.000 0.000 0.000 1.0 Co Co4 1 0.500 0.000 0.500 1.0 Co Co5 1 0.000 0.500 0.500 1.0 Co Co6 1 0.500 0.500 0.500 1.0 W W7 1 0.500 0.500 0.000 1.0 O O8 1 0.735 0.735 0.769 1.0 O O9 1 0.266 0.741 0.235 1.0 O O10 1 0.741 0.266 0.235 1.0 O O11 1 0.265 0.265 0.231 1.0 O O12 1 0.250 0.250 0.728 1.0 O O13 1 0.734 0.259 0.765 1.0 O O14 1 0.259 0.734 0.765 1.0 O O15 1 0.750 0.750 0.272 1.0 [/CIF]

YCu3(WO3)4

P-1

triclinic

YCu3(WO3)4 crystallizes in the triclinic P-1 space group. Y(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 YO12 cuboctahedra that share faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent W(3)O6 octahedra, and faces with two equivalent W(4)O6 octahedra. There are four inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-42°. In the third W site, W(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-42°. In the fourth W site, W(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-40°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one W(1), one W(3), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the second O site, O(2) is bonded to one Y(1), one W(2), one W(4), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one W(3), one W(4), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the fourth O site, O(4) is bonded to one Y(1), one W(1), one W(4), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one W(2), one W(3), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the sixth O site, O(6) is bonded to one Y(1), one W(1), one W(2), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra.

YCu3(WO3)4 crystallizes in the triclinic P-1 space group. Y(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 YO12 cuboctahedra that share faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent W(3)O6 octahedra, and faces with two equivalent W(4)O6 octahedra. Both Y(1)-O(1) bond lengths are 2.65 Å. Both Y(1)-O(2) bond lengths are 2.65 Å. Both Y(1)-O(3) bond lengths are 2.60 Å. Both Y(1)-O(4) bond lengths are 2.61 Å. Both Y(1)-O(5) bond lengths are 2.62 Å. Both Y(1)-O(6) bond lengths are 2.64 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-38°. Both W(1)-O(1) bond lengths are 2.05 Å. Both W(1)-O(4) bond lengths are 1.96 Å. Both W(1)-O(6) bond lengths are 2.04 Å. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-42°. Both W(2)-O(2) bond lengths are 2.10 Å. Both W(2)-O(5) bond lengths are 2.07 Å. Both W(2)-O(6) bond lengths are 2.07 Å. In the third W site, W(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-42°. Both W(3)-O(1) bond lengths are 2.07 Å. Both W(3)-O(3) bond lengths are 2.07 Å. Both W(3)-O(5) bond lengths are 2.10 Å. In the fourth W site, W(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-40°. Both W(4)-O(2) bond lengths are 2.04 Å. Both W(4)-O(3) bond lengths are 2.07 Å. Both W(4)-O(4) bond lengths are 2.12 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Cu(1)-O(4) bond lengths are 2.20 Å. Both Cu(1)-O(5) bond lengths are 2.03 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. Both Cu(2)-O(3) bond lengths are 2.09 Å. Both Cu(2)-O(6) bond lengths are 2.12 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(3)-O(1) bond lengths are 2.11 Å. Both Cu(3)-O(2) bond lengths are 2.06 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one W(1), one W(3), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the second O site, O(2) is bonded to one Y(1), one W(2), one W(4), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one W(3), one W(4), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the fourth O site, O(4) is bonded to one Y(1), one W(1), one W(4), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one W(2), one W(3), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra. In the sixth O site, O(6) is bonded to one Y(1), one W(1), one W(2), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OYCuW2 tetrahedra.

[CIF] data_YCu3(WO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.659 _cell_length_b 6.723 _cell_length_c 6.765 _cell_angle_alpha 109.568 _cell_angle_beta 109.243 _cell_angle_gamma 108.909 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCu3(WO3)4 _chemical_formula_sum 'Y1 Cu3 W4 O12' _cell_volume 235.101 _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 Y Y0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.000 0.500 0.500 1.0 Cu Cu2 1 0.500 0.000 0.500 1.0 Cu Cu3 1 0.500 0.500 0.000 1.0 W W4 1 0.500 0.000 0.000 1.0 W W5 1 0.500 0.500 0.500 1.0 W W6 1 0.000 0.000 0.500 1.0 W W7 1 0.000 0.500 0.000 1.0 O O8 1 0.705 0.881 0.175 1.0 O O9 1 0.295 0.119 0.825 1.0 O O10 1 0.292 0.463 0.167 1.0 O O11 1 0.121 0.831 0.287 1.0 O O12 1 0.192 0.725 0.895 1.0 O O13 1 0.836 0.706 0.545 1.0 O O14 1 0.534 0.828 0.710 1.0 O O15 1 0.808 0.275 0.105 1.0 O O16 1 0.708 0.537 0.833 1.0 O O17 1 0.879 0.169 0.713 1.0 O O18 1 0.164 0.294 0.455 1.0 O O19 1 0.466 0.172 0.290 1.0 [/CIF]

Li6Mn2O5F2

Pc

monoclinic

Li6Mn2O5F2 crystallizes in the monoclinic Pc space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form LiO4F square pyramids that share corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(5)O4F square pyramids, a cornercorner with one Li(2)O4F trigonal bipyramid, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(4)O4F square pyramid, and an edgeedge with one Li(2)O4F trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one F(2) atom to form LiO4F trigonal bipyramids that share a cornercorner with one Li(1)O4F square pyramid, corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(5)O4F square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(1)O4F square pyramid, and an edgeedge with one Li(5)O4F square pyramid. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one F(1), and one F(2) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share a cornercorner with one Li(5)O4F square pyramid, corners with three equivalent Li(1)O4F square pyramids, corners with three equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(1)O4F square pyramid, and an edgeedge with one Li(5)O4F square pyramid. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), one O(5), and one F(2) atom to form LiO4F square pyramids that share a cornercorner with one Li(4)O4F square pyramid, corners with three equivalent Li(1)O4F square pyramids, corners with three equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(4)O4F square pyramid, and an edgeedge with one Li(2)O4F trigonal bipyramid. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), one F(1), and one F(2) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(2)O4F2 octahedra, edges with two equivalent Li(1)O4F square pyramids, edges with two equivalent Li(4)O4F square pyramids, edges with two equivalent Li(5)O4F square pyramids, and edges with two equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-15°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, edges with two equivalent Li(1)O4F square pyramids, edges with two equivalent Li(4)O4F square pyramids, edges with two equivalent Li(5)O4F square pyramids, and edges with two equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(3)Li5Mn octahedra, corners with three equivalent O(4)Li5Mn octahedra, an edgeedge with one O(3)Li5Mn octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent O(5)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-22°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Li(6), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(5)Li3Mn2 trigonal bipyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with two equivalent F(2)Li4Mn2 octahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(1)Li4Mn2 octahedra, a cornercorner with one O(5)Li3Mn2 trigonal bipyramid, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and an edgeedge with one O(5)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-20°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Mn(2) atom to form OLi5Mn octahedra that share corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent O(5)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-22°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(5), one Mn(1), and one Mn(2) atom to form distorted OLi3Mn2 trigonal bipyramids that share a cornercorner with one O(3)Li5Mn octahedra, corners with three equivalent O(2)Li4Mn2 octahedra, corners with three equivalent F(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li5Mn octahedra, an edgeedge with one F(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-87°. 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(3), one Li(4), one Li(6), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), one Li(3), one Li(5), one Li(6), one Mn(1), and one Mn(2) atom to form distorted FLi4Mn2 octahedra that share corners with three equivalent O(5)Li3Mn2 trigonal bipyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, and an edgeedge with one O(5)Li3Mn2 trigonal bipyramid.

Li6Mn2O5F2 crystallizes in the monoclinic Pc space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form LiO4F square pyramids that share corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(5)O4F square pyramids, a cornercorner with one Li(2)O4F trigonal bipyramid, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(4)O4F square pyramid, and an edgeedge with one Li(2)O4F trigonal bipyramid. The Li(1)-O(1) bond length is 2.15 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(4) bond length is 2.05 Å. The Li(1)-F(1) bond length is 2.22 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one F(2) atom to form LiO4F trigonal bipyramids that share a cornercorner with one Li(1)O4F square pyramid, corners with three equivalent Li(4)O4F square pyramids, corners with three equivalent Li(5)O4F square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(1)O4F square pyramid, and an edgeedge with one Li(5)O4F square pyramid. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(3) bond length is 2.06 Å. The Li(2)-O(4) bond length is 2.01 Å. The Li(2)-O(5) bond length is 1.98 Å. The Li(2)-F(2) bond length is 2.10 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one F(1), and one F(2) atom. The Li(3)-O(2) bond length is 2.18 Å. The Li(3)-O(4) bond length is 1.91 Å. The Li(3)-O(5) bond length is 2.06 Å. The Li(3)-F(1) bond length is 2.49 Å. The Li(3)-F(2) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share a cornercorner with one Li(5)O4F square pyramid, corners with three equivalent Li(1)O4F square pyramids, corners with three equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(1)O4F square pyramid, and an edgeedge with one Li(5)O4F square pyramid. The Li(4)-O(1) bond length is 2.16 Å. The Li(4)-O(2) bond length is 1.98 Å. The Li(4)-O(3) bond length is 2.13 Å. The Li(4)-O(4) bond length is 1.98 Å. The Li(4)-F(1) bond length is 2.11 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), one O(5), and one F(2) atom to form LiO4F square pyramids that share a cornercorner with one Li(4)O4F square pyramid, corners with three equivalent Li(1)O4F square pyramids, corners with three equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, an edgeedge with one Li(4)O4F square pyramid, and an edgeedge with one Li(2)O4F trigonal bipyramid. The Li(5)-O(1) bond length is 2.11 Å. The Li(5)-O(3) bond length is 1.96 Å. The Li(5)-O(4) bond length is 2.02 Å. The Li(5)-O(5) bond length is 1.98 Å. The Li(5)-F(2) bond length is 2.28 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), one F(1), and one F(2) atom. The Li(6)-O(2) bond length is 2.18 Å. The Li(6)-O(3) bond length is 1.90 Å. The Li(6)-F(1) bond length is 1.93 Å. The Li(6)-F(2) bond length is 1.87 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(2)O4F2 octahedra, an edgeedge with one Mn(2)O4F2 octahedra, edges with two equivalent Li(1)O4F square pyramids, edges with two equivalent Li(4)O4F square pyramids, edges with two equivalent Li(5)O4F square pyramids, and edges with two equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-15°. The Mn(1)-O(1) bond length is 2.01 Å. The Mn(1)-O(2) bond length is 2.01 Å. The Mn(1)-O(3) bond length is 1.90 Å. The Mn(1)-O(5) bond length is 2.01 Å. The Mn(1)-F(1) bond length is 2.17 Å. The Mn(1)-F(2) bond length is 2.32 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(1)O4F2 octahedra, an edgeedge with one Mn(1)O4F2 octahedra, edges with two equivalent Li(1)O4F square pyramids, edges with two equivalent Li(4)O4F square pyramids, edges with two equivalent Li(5)O4F square pyramids, and edges with two equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-15°. The Mn(2)-O(1) bond length is 2.01 Å. The Mn(2)-O(2) bond length is 2.05 Å. The Mn(2)-O(4) bond length is 1.89 Å. The Mn(2)-O(5) bond length is 2.00 Å. The Mn(2)-F(1) bond length is 2.17 Å. The Mn(2)-F(2) bond length is 2.28 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(3)Li5Mn octahedra, corners with three equivalent O(4)Li5Mn octahedra, an edgeedge with one O(3)Li5Mn octahedra, an edgeedge with one O(4)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent O(5)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-22°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Li(6), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with three equivalent O(5)Li3Mn2 trigonal bipyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with two equivalent F(2)Li4Mn2 octahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), and one Mn(1) atom to form OLi5Mn octahedra that share corners with three equivalent O(1)Li4Mn2 octahedra, a cornercorner with one O(5)Li3Mn2 trigonal bipyramid, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and an edgeedge with one O(5)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-20°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Mn(2) atom to form OLi5Mn octahedra that share corners with three equivalent O(1)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent O(5)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-22°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(5), one Mn(1), and one Mn(2) atom to form distorted OLi3Mn2 trigonal bipyramids that share a cornercorner with one O(3)Li5Mn octahedra, corners with three equivalent O(2)Li4Mn2 octahedra, corners with three equivalent F(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li5Mn octahedra, an edgeedge with one F(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with two equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 3-87°. 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(3), one Li(4), one Li(6), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), one Li(3), one Li(5), one Li(6), one Mn(1), and one Mn(2) atom to form distorted FLi4Mn2 octahedra that share corners with three equivalent O(5)Li3Mn2 trigonal bipyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, and an edgeedge with one O(5)Li3Mn2 trigonal bipyramid.

[CIF] data_Li6Mn2O5F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.019 _cell_length_b 5.123 _cell_length_c 10.015 _cell_angle_alpha 72.115 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Mn2O5F2 _chemical_formula_sum 'Li12 Mn4 O10 F4' _cell_volume 293.860 _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 0.044 0.204 0.137 1.0 Li Li1 1 0.491 0.235 0.142 1.0 Li Li2 1 0.764 0.818 0.131 1.0 Li Li3 1 0.971 0.782 0.367 1.0 Li Li4 1 0.532 0.772 0.350 1.0 Li Li5 1 0.226 0.175 0.369 1.0 Li Li6 1 0.236 0.818 0.631 1.0 Li Li7 1 0.956 0.204 0.637 1.0 Li Li8 1 0.509 0.235 0.642 1.0 Li Li9 1 0.774 0.175 0.869 1.0 Li Li10 1 0.029 0.782 0.867 1.0 Li Li11 1 0.468 0.772 0.850 1.0 Mn Mn12 1 0.276 0.735 0.128 1.0 Mn Mn13 1 0.739 0.267 0.370 1.0 Mn Mn14 1 0.724 0.735 0.628 1.0 Mn Mn15 1 0.261 0.267 0.870 1.0 O O16 1 0.264 0.499 0.000 1.0 O O17 1 0.054 0.990 0.004 1.0 O O18 1 0.263 0.949 0.252 1.0 O O19 1 0.761 0.051 0.248 1.0 O O20 1 0.536 0.523 0.233 1.0 O O21 1 0.946 0.990 0.504 1.0 O O22 1 0.736 0.499 0.500 1.0 O O23 1 0.464 0.523 0.733 1.0 O O24 1 0.737 0.949 0.752 1.0 O O25 1 0.239 0.051 0.748 1.0 F F26 1 0.037 0.477 0.271 1.0 F F27 1 0.452 0.023 0.497 1.0 F F28 1 0.963 0.477 0.771 1.0 F F29 1 0.548 0.023 0.997 1.0 [/CIF]

In4N2Se3

Pnma

orthorhombic

In4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent N(1), one Se(1), and two equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing InSe3N2 square pyramids. In the second In site, In(2) is bonded to two equivalent N(1) and two equivalent Se(1) atoms to form distorted InSe2N2 tetrahedra that share corners with two equivalent In(1)Se3N2 square pyramids, corners with two equivalent In(2)Se2N2 tetrahedra, and an edgeedge with one In(1)Se3N2 square pyramid. In the third In site, In(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(2) atoms. N(1) is bonded to one In(1), one In(2), and two equivalent In(3) atoms to form distorted edge-sharing NIn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal planar geometry to one In(1) and two equivalent In(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(3) atoms.

In4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent N(1), one Se(1), and two equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing InSe3N2 square pyramids. Both In(1)-N(1) bond lengths are 2.25 Å. The In(1)-Se(1) bond length is 2.68 Å. Both In(1)-Se(2) bond lengths are 2.80 Å. In the second In site, In(2) is bonded to two equivalent N(1) and two equivalent Se(1) atoms to form distorted InSe2N2 tetrahedra that share corners with two equivalent In(1)Se3N2 square pyramids, corners with two equivalent In(2)Se2N2 tetrahedra, and an edgeedge with one In(1)Se3N2 square pyramid. Both In(2)-N(1) bond lengths are 2.15 Å. There is one shorter (2.56 Å) and one longer (2.63 Å) In(2)-Se(1) bond length. In the third In site, In(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent Se(2) atoms. There is one shorter (2.18 Å) and one longer (2.19 Å) In(3)-N(1) bond length. Both In(3)-Se(2) bond lengths are 2.68 Å. N(1) is bonded to one In(1), one In(2), and two equivalent In(3) atoms to form distorted edge-sharing NIn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal planar geometry to one In(1) and two equivalent In(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(3) atoms.

[CIF] data_In4Se3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.605 _cell_length_b 11.923 _cell_length_c 11.009 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In4Se3N2 _chemical_formula_sum 'In16 Se12 N8' _cell_volume 866.994 _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 In In0 1 0.767 0.250 0.950 1.0 In In1 1 0.267 0.250 0.550 1.0 In In2 1 0.233 0.750 0.050 1.0 In In3 1 0.733 0.750 0.450 1.0 In In4 1 0.884 0.250 0.379 1.0 In In5 1 0.384 0.250 0.121 1.0 In In6 1 0.116 0.750 0.621 1.0 In In7 1 0.616 0.750 0.879 1.0 In In8 1 0.637 0.530 0.113 1.0 In In9 1 0.137 0.970 0.387 1.0 In In10 1 0.363 0.030 0.887 1.0 In In11 1 0.863 0.470 0.613 1.0 In In12 1 0.363 0.470 0.887 1.0 In In13 1 0.863 0.030 0.613 1.0 In In14 1 0.637 0.970 0.113 1.0 In In15 1 0.137 0.530 0.387 1.0 Se Se16 1 0.999 0.250 0.150 1.0 Se Se17 1 0.499 0.250 0.350 1.0 Se Se18 1 0.001 0.750 0.850 1.0 Se Se19 1 0.501 0.750 0.650 1.0 Se Se20 1 0.531 0.567 0.345 1.0 Se Se21 1 0.031 0.933 0.155 1.0 Se Se22 1 0.469 0.067 0.655 1.0 Se Se23 1 0.969 0.433 0.845 1.0 Se Se24 1 0.469 0.433 0.655 1.0 Se Se25 1 0.969 0.067 0.845 1.0 Se Se26 1 0.531 0.933 0.345 1.0 Se Se27 1 0.031 0.567 0.155 1.0 N N28 1 0.459 0.624 0.981 1.0 N N29 1 0.959 0.876 0.519 1.0 N N30 1 0.541 0.124 0.019 1.0 N N31 1 0.041 0.376 0.481 1.0 N N32 1 0.541 0.376 0.019 1.0 N N33 1 0.041 0.124 0.481 1.0 N N34 1 0.459 0.876 0.981 1.0 N N35 1 0.959 0.624 0.519 1.0 [/CIF]

Cu5Ge2

R-3m

trigonal

Cu5Ge2 crystallizes in the trigonal R-3m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to three equivalent Cu(2), three equivalent Cu(3), and four equivalent Ge(1) atoms. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to one Cu(3), three equivalent Cu(1), three equivalent Cu(2), and four equivalent Ge(1) atoms. In the third Cu site, Cu(3) is bonded in a 14-coordinate geometry to two equivalent Cu(2), six equivalent Cu(1), and six equivalent Ge(1) atoms. Ge(1) is bonded in a distorted body-centered cubic geometry to three equivalent Cu(3), four equivalent Cu(1), and four equivalent Cu(2) atoms.

Cu5Ge2 crystallizes in the trigonal R-3m space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to three equivalent Cu(2), three equivalent Cu(3), and four equivalent Ge(1) atoms. All Cu(1)-Cu(2) bond lengths are 2.90 Å. All Cu(1)-Cu(3) bond lengths are 2.54 Å. There are three shorter (2.52 Å) and one longer (2.58 Å) Cu(1)-Ge(1) bond length. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to one Cu(3), three equivalent Cu(1), three equivalent Cu(2), and four equivalent Ge(1) atoms. The Cu(2)-Cu(3) bond length is 2.53 Å. All Cu(2)-Cu(2) bond lengths are 2.88 Å. There is one shorter (2.44 Å) and three longer (2.52 Å) Cu(2)-Ge(1) bond lengths. In the third Cu site, Cu(3) is bonded in a 14-coordinate geometry to two equivalent Cu(2), six equivalent Cu(1), and six equivalent Ge(1) atoms. All Cu(3)-Ge(1) bond lengths are 2.93 Å. Ge(1) is bonded in a distorted body-centered cubic geometry to three equivalent Cu(3), four equivalent Cu(1), and four equivalent Cu(2) atoms.

[CIF] data_Cu5Ge2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.091 _cell_length_b 7.091 _cell_length_c 7.091 _cell_angle_alpha 33.841 _cell_angle_beta 33.841 _cell_angle_gamma 33.841 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu5Ge2 _chemical_formula_sum 'Cu5 Ge2' _cell_volume 98.533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.377 0.377 0.377 1.0 Cu Cu1 1 0.873 0.873 0.873 1.0 Cu Cu2 1 0.623 0.623 0.623 1.0 Cu Cu3 1 0.127 0.127 0.127 1.0 Cu Cu4 1 0.000 0.000 0.000 1.0 Ge Ge5 1 0.752 0.752 0.752 1.0 Ge Ge6 1 0.248 0.248 0.248 1.0 [/CIF]

RbNa2Mn3P4O14Cl

C2/c

monoclinic

RbNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and two equivalent Cl(1) atoms. Na(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one Cl(1) atom. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms to form distorted MnCl2O4 octahedra that share corners with two equivalent Mn(2)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)Cl2O4 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)Cl2O4 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Mn(1), and one P(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Mn(2), and one P(2) atom. In the fourth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Mn(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one P(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a 1-coordinate geometry to one Rb(1), two equivalent Na(1), one Mn(1), and one P(2) atom. In the seventh O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. Cl(1) is bonded to two equivalent Rb(1), two equivalent Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing ClRb2Mn4 octahedra. The corner-sharing octahedra are not tilted.

RbNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. Rb(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and two equivalent Cl(1) atoms. Both Rb(1)-O(2) bond lengths are 3.17 Å. Both Rb(1)-O(3) bond lengths are 3.44 Å. There are two shorter (3.18 Å) and two longer (3.22 Å) Rb(1)-O(1) bond lengths. Both Rb(1)-Cl(1) bond lengths are 3.52 Å. Na(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(3), and two equivalent O(6) atoms. The Na(1)-O(5) bond length is 2.46 Å. The Na(1)-O(7) bond length is 2.40 Å. There is one shorter (2.36 Å) and one longer (2.69 Å) Na(1)-O(3) bond length. There is one shorter (2.50 Å) and one longer (2.54 Å) Na(1)-O(6) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one Cl(1) atom. The Mn(1)-O(3) bond length is 2.24 Å. The Mn(1)-O(4) bond length is 2.24 Å. The Mn(1)-O(5) bond length is 2.17 Å. The Mn(1)-O(6) bond length is 2.20 Å. The Mn(1)-O(7) bond length is 2.13 Å. The Mn(1)-Cl(1) bond length is 2.96 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms to form distorted MnCl2O4 octahedra that share corners with two equivalent Mn(2)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. Both Mn(2)-O(1) bond lengths are 2.06 Å. Both Mn(2)-O(4) bond lengths are 2.33 Å. There is one shorter (2.60 Å) and one longer (2.71 Å) Mn(2)-Cl(1) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)Cl2O4 octahedra and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. The P(1)-O(2) bond length is 1.64 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)Cl2O4 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.64 Å. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.54 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Mn(1), and one P(2) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(1), one Mn(2), and one P(2) atom. In the fourth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Mn(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one P(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a 1-coordinate geometry to one Rb(1), two equivalent Na(1), one Mn(1), and one P(2) atom. In the seventh O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. Cl(1) is bonded to two equivalent Rb(1), two equivalent Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing ClRb2Mn4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_RbNa2Mn3P4ClO14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.045 _cell_length_b 11.045 _cell_length_c 14.037 _cell_angle_alpha 61.506 _cell_angle_beta 61.506 _cell_angle_gamma 27.823 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNa2Mn3P4ClO14 _chemical_formula_sum 'Rb2 Na4 Mn6 P8 Cl2 O28' _cell_volume 696.103 _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 0.000 1.0 Rb Rb1 1 0.500 0.500 0.500 1.0 Na Na2 1 0.254 0.305 0.153 1.0 Na Na3 1 0.695 0.746 0.347 1.0 Na Na4 1 0.746 0.695 0.847 1.0 Na Na5 1 0.305 0.254 0.653 1.0 Mn Mn6 1 0.671 0.643 0.155 1.0 Mn Mn7 1 0.357 0.329 0.345 1.0 Mn Mn8 1 0.329 0.357 0.845 1.0 Mn Mn9 1 0.643 0.671 0.655 1.0 Mn Mn10 1 0.948 0.052 0.250 1.0 Mn Mn11 1 0.052 0.948 0.750 1.0 P P12 1 0.174 0.141 0.007 1.0 P P13 1 0.859 0.826 0.493 1.0 P P14 1 0.826 0.859 0.993 1.0 P P15 1 0.141 0.174 0.507 1.0 P P16 1 0.877 0.886 0.171 1.0 P P17 1 0.114 0.123 0.329 1.0 P P18 1 0.123 0.114 0.829 1.0 P P19 1 0.886 0.877 0.671 1.0 Cl Cl20 1 0.458 0.542 0.250 1.0 Cl Cl21 1 0.542 0.458 0.750 1.0 O O22 1 0.955 0.964 0.146 1.0 O O23 1 0.036 0.045 0.354 1.0 O O24 1 0.045 0.036 0.854 1.0 O O25 1 0.964 0.955 0.646 1.0 O O26 1 0.061 0.154 0.951 1.0 O O27 1 0.846 0.939 0.549 1.0 O O28 1 0.939 0.846 0.049 1.0 O O29 1 0.154 0.061 0.451 1.0 O O30 1 0.896 0.416 0.290 1.0 O O31 1 0.584 0.104 0.210 1.0 O O32 1 0.104 0.584 0.710 1.0 O O33 1 0.416 0.896 0.790 1.0 O O34 1 0.989 0.248 0.116 1.0 O O35 1 0.752 0.011 0.384 1.0 O O36 1 0.011 0.752 0.884 1.0 O O37 1 0.248 0.989 0.616 1.0 O O38 1 0.459 0.855 0.023 1.0 O O39 1 0.145 0.541 0.477 1.0 O O40 1 0.541 0.145 0.977 1.0 O O41 1 0.855 0.459 0.523 1.0 O O42 1 0.048 0.623 0.244 1.0 O O43 1 0.377 0.952 0.256 1.0 O O44 1 0.952 0.377 0.756 1.0 O O45 1 0.623 0.048 0.744 1.0 O O46 1 0.859 0.678 0.072 1.0 O O47 1 0.322 0.141 0.428 1.0 O O48 1 0.141 0.322 0.928 1.0 O O49 1 0.678 0.859 0.572 1.0 [/CIF]

Li9Mn2Co5O16

P-1

triclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one 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(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the fourth Li site, Li(4) is bonded to one O(1), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fifth Li site, Li(5) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the sixth Li site, Li(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second Co site, Co(2) is bonded to one O(1), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Co site, Co(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(4)Li4MnCo octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(2), one Li(6), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with four equivalent O(2)Li4MnCo octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(2)Li4MnCo octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(4), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with four equivalent O(6)Li3MnCo2 octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one 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(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. The Li(1)-O(1) bond length is 2.22 Å. The Li(1)-O(2) bond length is 2.21 Å. The Li(1)-O(4) bond length is 2.19 Å. The Li(1)-O(5) bond length is 2.20 Å. There is one shorter (2.02 Å) and one longer (2.09 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Li(2)-O(2) bond lengths are 2.31 Å. Both Li(2)-O(3) bond lengths are 2.04 Å. Both Li(2)-O(4) bond lengths are 2.14 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. The Li(3)-O(1) bond length is 2.21 Å. The Li(3)-O(2) bond length is 2.00 Å. The Li(3)-O(4) bond length is 2.04 Å. The Li(3)-O(5) bond length is 2.21 Å. The Li(3)-O(6) bond length is 2.16 Å. The Li(3)-O(8) bond length is 2.28 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Li(4)-O(1) bond length is 2.15 Å. The Li(4)-O(5) bond length is 2.05 Å. The Li(4)-O(6) bond length is 2.13 Å. The Li(4)-O(8) bond length is 2.10 Å. There is one shorter (2.10 Å) and one longer (2.14 Å) Li(4)-O(7) bond length. In the fifth Li site, Li(5) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Li(5)-O(6) bond lengths are 2.23 Å. Both Li(5)-O(7) bond lengths are 2.05 Å. Both Li(5)-O(8) bond lengths are 2.09 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. Both Li(6)-O(2) bond lengths are 2.05 Å. Both Li(6)-O(3) bond lengths are 2.13 Å. Both Li(6)-O(4) bond lengths are 2.15 Å. Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(2) bond length is 1.89 Å. The Mn(1)-O(4) bond length is 1.88 Å. The Mn(1)-O(5) bond length is 1.95 Å. The Mn(1)-O(6) bond length is 2.01 Å. The Mn(1)-O(8) bond length is 1.99 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. The Co(1)-O(1) bond length is 1.96 Å. The Co(1)-O(2) bond length is 1.97 Å. The Co(1)-O(4) bond length is 1.99 Å. The Co(1)-O(5) bond length is 2.21 Å. There is one shorter (1.85 Å) and one longer (2.10 Å) Co(1)-O(3) bond length. In the second Co site, Co(2) is bonded to one O(1), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Co(2)-O(1) bond length is 2.09 Å. The Co(2)-O(5) bond length is 1.94 Å. The Co(2)-O(6) bond length is 2.06 Å. The Co(2)-O(8) bond length is 2.05 Å. There is one shorter (1.91 Å) and one longer (2.08 Å) Co(2)-O(7) bond length. In the third Co site, Co(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Both Co(3)-O(6) bond lengths are 1.92 Å. Both Co(3)-O(7) bond lengths are 2.11 Å. Both Co(3)-O(8) bond lengths are 1.98 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(4)Li4MnCo octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(2), one Li(6), two equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(3)Li4Co2 octahedra, edges with four equivalent O(2)Li4MnCo octahedra, and edges with four equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), one Mn(1), and one Co(1) atom to form OLi4MnCo octahedra that share corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(6)Li3MnCo2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(2)Li4MnCo octahedra, and edges with four equivalent O(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li4Co2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li4MnCo octahedra, and edges with two equivalent O(4)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(2)Li4MnCo octahedra, an edgeedge with one O(4)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3MnCo2 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(5), two equivalent Li(4), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li3MnCo2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3MnCo2 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with four equivalent O(6)Li3MnCo2 octahedra, and edges with four equivalent O(8)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(6)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(4)Li4MnCo octahedra, an edgeedge with one O(2)Li4MnCo octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(5)Li3MnCo2 octahedra, edges with three equivalent O(6)Li3MnCo2 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.072 _cell_length_b 5.109 _cell_length_c 11.623 _cell_angle_alpha 90.783 _cell_angle_beta 91.941 _cell_angle_gamma 109.559 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 283.555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.999 0.500 0.884 1.0 Li Li1 1 0.500 0.500 0.000 1.0 Li Li2 1 0.001 0.500 0.116 1.0 Li Li3 1 0.502 0.502 0.246 1.0 Li Li4 1 0.005 0.501 0.377 1.0 Li Li5 1 0.500 0.500 0.500 1.0 Li Li6 1 0.995 0.499 0.623 1.0 Li Li7 1 0.498 0.498 0.754 1.0 Li Li8 1 0.000 0.000 0.000 1.0 Mn Mn9 1 1.000 0.003 0.753 1.0 Mn Mn10 1 0.000 0.997 0.247 1.0 Co Co11 1 0.502 0.002 0.879 1.0 Co Co12 1 0.498 0.998 0.121 1.0 Co Co13 1 0.500 0.002 0.376 1.0 Co Co14 1 0.000 0.000 0.500 1.0 Co Co15 1 0.500 0.998 0.624 1.0 O O16 1 0.250 0.782 0.754 1.0 O O17 1 0.756 0.786 0.862 1.0 O O18 1 0.270 0.759 0.009 1.0 O O19 1 0.749 0.770 0.134 1.0 O O20 1 0.239 0.768 0.260 1.0 O O21 1 0.774 0.781 0.374 1.0 O O22 1 0.269 0.762 0.505 1.0 O O23 1 0.770 0.777 0.621 1.0 O O24 1 0.730 0.241 0.991 1.0 O O25 1 0.244 0.214 0.138 1.0 O O26 1 0.750 0.218 0.246 1.0 O O27 1 0.230 0.223 0.379 1.0 O O28 1 0.731 0.238 0.495 1.0 O O29 1 0.226 0.219 0.626 1.0 O O30 1 0.761 0.232 0.740 1.0 O O31 1 0.251 0.230 0.866 1.0 [/CIF]

KMgBO3

P2_13

cubic

KMgBO3 crystallizes in the cubic P2_13 space group. K(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Mg(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Mg(1), and one B(1) atom.

KMgBO3 crystallizes in the cubic P2_13 space group. K(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are three shorter (2.79 Å) and three longer (2.84 Å) K(1)-O(1) bond lengths. Mg(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are three shorter (2.12 Å) and three longer (2.17 Å) Mg(1)-O(1) bond lengths. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All B(1)-O(1) bond lengths are 1.39 Å. O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Mg(1), and one B(1) atom.

[CIF] data_KMgBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.908 _cell_length_b 6.908 _cell_length_c 6.908 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgBO3 _chemical_formula_sum 'K4 Mg4 B4 O12' _cell_volume 329.718 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.366 0.866 0.634 1.0 K K1 1 0.866 0.634 0.366 1.0 K K2 1 0.634 0.366 0.866 1.0 K K3 1 0.134 0.134 0.134 1.0 Mg Mg4 1 0.645 0.145 0.355 1.0 Mg Mg5 1 0.145 0.355 0.645 1.0 Mg Mg6 1 0.355 0.645 0.145 1.0 Mg Mg7 1 0.855 0.855 0.855 1.0 B B8 1 0.096 0.596 0.904 1.0 B B9 1 0.596 0.904 0.096 1.0 B B10 1 0.904 0.096 0.596 1.0 B B11 1 0.404 0.404 0.404 1.0 O O12 1 0.962 0.586 0.755 1.0 O O13 1 0.245 0.462 0.914 1.0 O O14 1 0.086 0.745 0.038 1.0 O O15 1 0.462 0.914 0.245 1.0 O O16 1 0.745 0.038 0.086 1.0 O O17 1 0.586 0.755 0.962 1.0 O O18 1 0.038 0.086 0.745 1.0 O O19 1 0.755 0.962 0.586 1.0 O O20 1 0.914 0.245 0.462 1.0 O O21 1 0.538 0.414 0.255 1.0 O O22 1 0.255 0.538 0.414 1.0 O O23 1 0.414 0.255 0.538 1.0 [/CIF]

BaMg(SnO2)4

P-31m

trigonal

BaMg(SnO2)4 crystallizes in the trigonal P-31m space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with twelve equivalent Sn(1)O4 trigonal pyramids. Sn(1) is bonded to one O(2) and three equivalent O(1) atoms to form SnO4 trigonal pyramids that share corners with three equivalent Mg(1)O6 octahedra and corners with four equivalent Sn(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Mg(1), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing OBaMgSn2 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent Sn(1) atoms.

BaMg(SnO2)4 crystallizes in the trigonal P-31m space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Ba(1)-O(1) bond lengths are 2.74 Å. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with twelve equivalent Sn(1)O4 trigonal pyramids. All Mg(1)-O(1) bond lengths are 2.20 Å. Sn(1) is bonded to one O(2) and three equivalent O(1) atoms to form SnO4 trigonal pyramids that share corners with three equivalent Mg(1)O6 octahedra and corners with four equivalent Sn(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. The Sn(1)-O(2) bond length is 2.02 Å. All Sn(1)-O(1) bond lengths are 2.14 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Mg(1), and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing OBaMgSn2 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent Sn(1) atoms.

[CIF] data_BaMg(SnO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.988 _cell_length_b 5.988 _cell_length_c 6.936 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg(SnO2)4 _chemical_formula_sum 'Ba1 Mg1 Sn4 O8' _cell_volume 215.398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.000 0.000 0.500 1.0 Sn Sn2 1 0.333 0.667 0.708 1.0 Sn Sn3 1 0.667 0.333 0.708 1.0 Sn Sn4 1 0.333 0.667 0.292 1.0 Sn Sn5 1 0.667 0.333 0.292 1.0 O O6 1 0.290 0.290 0.695 1.0 O O7 1 0.710 0.000 0.695 1.0 O O8 1 0.000 0.710 0.695 1.0 O O9 1 0.710 0.710 0.305 1.0 O O10 1 0.000 0.290 0.305 1.0 O O11 1 0.290 0.000 0.305 1.0 O O12 1 0.333 0.667 0.000 1.0 O O13 1 0.667 0.333 0.000 1.0 [/CIF]

Ba8Fe8O21

P-1

triclinic

Ba8Fe8O21 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one O(2), one O(6), one O(7), two equivalent O(1), and two equivalent O(3) atoms. In the second Ba site, Ba(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 Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent O(10), two equivalent O(11), two equivalent O(12), two equivalent O(13), and two equivalent O(8) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(6), one O(7), two equivalent O(12), and two equivalent O(13) atoms. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(1), one O(12), one O(13), one O(3), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 square pyramids that share corners with three equivalent Fe(3)O6 octahedra and corners with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-17°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(6), one O(7), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form distorted corner-sharing FeO6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(13), and one O(8) atom to form distorted corner-sharing FeO5 square pyramids. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(5), two equivalent Ba(1), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ba(5), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(5), one Fe(2), and one Fe(3) atom. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(4), two equivalent Ba(5), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Ba(3) and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a linear geometry to two equivalent Ba(5), one Fe(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(4) atoms. In the eleventh O site, O(11) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the twelfth O site, O(12) is bonded to one Ba(3), one Ba(5), two equivalent Ba(4), one Fe(2), and one Fe(4) atom to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the thirteenth O site, O(13) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(4), one Fe(2), and one Fe(4) atom.

Ba8Fe8O21 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one O(2), one O(6), one O(7), two equivalent O(1), and two equivalent O(3) atoms. The Ba(1)-O(2) bond length is 3.02 Å. The Ba(1)-O(6) bond length is 3.04 Å. The Ba(1)-O(7) bond length is 2.55 Å. There is one shorter (2.85 Å) and one longer (2.94 Å) Ba(1)-O(1) bond length. There is one shorter (2.80 Å) and one longer (3.02 Å) Ba(1)-O(3) bond length. In the second Ba site, Ba(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 Ba(2)-O(1) bond lengths are 2.58 Å. Both Ba(2)-O(2) bond lengths are 2.91 Å. Both Ba(2)-O(3) bond lengths are 2.88 Å. Both Ba(2)-O(4) bond lengths are 2.87 Å. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to two equivalent O(10), two equivalent O(11), two equivalent O(12), two equivalent O(13), and two equivalent O(8) atoms. Both Ba(3)-O(10) bond lengths are 2.91 Å. Both Ba(3)-O(11) bond lengths are 2.89 Å. Both Ba(3)-O(12) bond lengths are 2.60 Å. Both Ba(3)-O(13) bond lengths are 2.98 Å. Both Ba(3)-O(8) bond lengths are 2.87 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(6), one O(7), two equivalent O(12), and two equivalent O(13) atoms. The Ba(4)-O(10) bond length is 3.04 Å. The Ba(4)-O(11) bond length is 2.64 Å. The Ba(4)-O(6) bond length is 2.84 Å. The Ba(4)-O(7) bond length is 2.54 Å. There is one shorter (2.84 Å) and one longer (2.95 Å) Ba(4)-O(12) bond length. There is one shorter (2.90 Å) and one longer (2.92 Å) Ba(4)-O(13) bond length. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(1), one O(12), one O(13), one O(3), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. The Ba(5)-O(1) bond length is 2.55 Å. The Ba(5)-O(12) bond length is 2.64 Å. The Ba(5)-O(13) bond length is 3.04 Å. The Ba(5)-O(3) bond length is 3.03 Å. The Ba(5)-O(5) bond length is 3.23 Å. There is one shorter (2.90 Å) and one longer (2.94 Å) Ba(5)-O(6) bond length. There is one shorter (2.89 Å) and one longer (2.90 Å) Ba(5)-O(7) bond length. There is one shorter (2.84 Å) and one longer (2.91 Å) Ba(5)-O(9) bond length. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 square pyramids that share corners with three equivalent Fe(3)O6 octahedra and corners with two equivalent Fe(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-17°. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(2) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 1.92 Å. The Fe(1)-O(4) bond length is 1.83 Å. The Fe(1)-O(5) bond length is 1.82 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(6), one O(7), and one O(9) atom. The Fe(2)-O(12) bond length is 2.36 Å. The Fe(2)-O(13) bond length is 2.01 Å. The Fe(2)-O(6) bond length is 1.99 Å. The Fe(2)-O(7) bond length is 2.30 Å. The Fe(2)-O(9) bond length is 1.67 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form distorted corner-sharing FeO6 octahedra. The Fe(3)-O(1) bond length is 2.24 Å. The Fe(3)-O(3) bond length is 2.19 Å. The Fe(3)-O(5) bond length is 1.81 Å. The Fe(3)-O(6) bond length is 2.20 Å. The Fe(3)-O(7) bond length is 2.30 Å. The Fe(3)-O(9) bond length is 1.77 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(13), and one O(8) atom to form distorted corner-sharing FeO5 square pyramids. The Fe(4)-O(10) bond length is 2.06 Å. The Fe(4)-O(11) bond length is 2.31 Å. The Fe(4)-O(12) bond length is 2.26 Å. The Fe(4)-O(13) bond length is 2.05 Å. The Fe(4)-O(8) bond length is 1.66 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(5), two equivalent Ba(1), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ba(5), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(5), one Fe(2), and one Fe(3) atom. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(4), two equivalent Ba(5), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Ba(3) and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded in a linear geometry to two equivalent Ba(5), one Fe(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(4) atoms. In the eleventh O site, O(11) is bonded to two equivalent Ba(3), two equivalent Ba(4), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the twelfth O site, O(12) is bonded to one Ba(3), one Ba(5), two equivalent Ba(4), one Fe(2), and one Fe(4) atom to form a mixture of corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the thirteenth O site, O(13) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(4), one Fe(2), and one Fe(4) atom.

[CIF] data_Ba8Fe8O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.744 _cell_length_b 5.783 _cell_length_c 19.040 _cell_angle_alpha 97.622 _cell_angle_beta 90.666 _cell_angle_gamma 119.396 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba8Fe8O21 _chemical_formula_sum 'Ba8 Fe8 O21' _cell_volume 544.042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.247 0.124 0.127 1.0 Ba Ba1 1 0.000 0.500 0.000 1.0 Ba Ba2 1 0.753 0.876 0.873 1.0 Ba Ba3 1 0.000 0.000 0.500 1.0 Ba Ba4 1 0.748 0.368 0.372 1.0 Ba Ba5 1 0.500 0.748 0.246 1.0 Ba Ba6 1 0.500 0.252 0.754 1.0 Ba Ba7 1 0.252 0.632 0.628 1.0 Fe Fe8 1 0.427 0.215 0.931 1.0 Fe Fe9 1 0.102 0.012 0.304 1.0 Fe Fe10 1 0.573 0.785 0.069 1.0 Fe Fe11 1 0.858 0.422 0.186 1.0 Fe Fe12 1 0.898 0.988 0.696 1.0 Fe Fe13 1 0.386 0.715 0.444 1.0 Fe Fe14 1 0.614 0.285 0.556 1.0 Fe Fe15 1 0.142 0.578 0.814 1.0 O O16 1 0.775 0.394 0.873 1.0 O O17 1 0.500 0.000 0.000 1.0 O O18 1 0.242 0.358 0.883 1.0 O O19 1 0.500 0.500 0.000 1.0 O O20 1 0.746 0.117 0.123 1.0 O O21 1 0.254 0.883 0.877 1.0 O O22 1 0.007 0.247 0.259 1.0 O O23 1 0.758 0.642 0.117 1.0 O O24 1 0.490 0.244 0.251 1.0 O O25 1 0.225 0.606 0.127 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.983 0.726 0.247 1.0 O O28 1 0.500 0.500 0.500 1.0 O O29 1 0.000 0.500 0.500 1.0 O O30 1 0.263 0.145 0.624 1.0 O O31 1 0.737 0.855 0.376 1.0 O O32 1 0.244 0.870 0.374 1.0 O O33 1 0.756 0.130 0.626 1.0 O O34 1 0.017 0.274 0.753 1.0 O O35 1 0.510 0.756 0.749 1.0 O O36 1 0.993 0.753 0.741 1.0 [/CIF]

Na4MgCu(AsO4)2

P1

triclinic

Na4MgCu(AsO4)2 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(7) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), one O(7), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(7), and two equivalent O(8) atoms. Mg(1) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(8) atom to form MgO5 trigonal bipyramids that share a cornercorner with one As(1)O4 tetrahedra. Cu(1) is bonded in a linear geometry to one O(2) and one O(4) atom. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form AsO4 tetrahedra that share a cornercorner with one Mg(1)O5 trigonal bipyramid. In the second As site, As(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Mg(1), and one As(2) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Na(1), one Mg(1), one Cu(1), and one As(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Cu(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mg(1), and one As(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Na(2), one Na(3), one Na(4), and one As(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(4), one Mg(1), and one As(1) atom.

Na4MgCu(AsO4)2 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Na(1)-O(2) bond length is 2.36 Å. The Na(1)-O(3) bond length is 2.33 Å. The Na(1)-O(5) bond length is 2.37 Å. The Na(1)-O(6) bond length is 2.64 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(7) atom. The Na(2)-O(3) bond length is 2.37 Å. The Na(2)-O(4) bond length is 2.49 Å. The Na(2)-O(5) bond length is 2.76 Å. The Na(2)-O(7) bond length is 2.28 Å. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), one O(7), and one O(8) atom. The Na(3)-O(1) bond length is 2.37 Å. The Na(3)-O(4) bond length is 2.34 Å. The Na(3)-O(6) bond length is 2.69 Å. The Na(3)-O(7) bond length is 2.38 Å. The Na(3)-O(8) bond length is 2.32 Å. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(7), and two equivalent O(8) atoms. The Na(4)-O(1) bond length is 2.33 Å. The Na(4)-O(4) bond length is 2.63 Å. The Na(4)-O(6) bond length is 2.43 Å. The Na(4)-O(7) bond length is 2.49 Å. There is one shorter (2.72 Å) and one longer (2.84 Å) Na(4)-O(8) bond length. Mg(1) is bonded to one O(1), one O(2), one O(5), one O(6), and one O(8) atom to form MgO5 trigonal bipyramids that share a cornercorner with one As(1)O4 tetrahedra. The Mg(1)-O(1) bond length is 2.11 Å. The Mg(1)-O(2) bond length is 2.12 Å. The Mg(1)-O(5) bond length is 2.09 Å. The Mg(1)-O(6) bond length is 1.99 Å. The Mg(1)-O(8) bond length is 2.10 Å. Cu(1) is bonded in a linear geometry to one O(2) and one O(4) atom. The Cu(1)-O(2) bond length is 1.79 Å. The Cu(1)-O(4) bond length is 1.87 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form AsO4 tetrahedra that share a cornercorner with one Mg(1)O5 trigonal bipyramid. The As(1)-O(3) bond length is 1.71 Å. The As(1)-O(4) bond length is 1.78 Å. The As(1)-O(7) bond length is 1.72 Å. The As(1)-O(8) bond length is 1.73 Å. In the second As site, As(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. The As(2)-O(1) bond length is 1.77 Å. The As(2)-O(2) bond length is 2.13 Å. The As(2)-O(5) bond length is 1.79 Å. The As(2)-O(6) bond length is 1.82 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Mg(1), and one As(2) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Na(1), one Mg(1), one Cu(1), and one As(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Cu(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Mg(1), and one As(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Mg(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Na(2), one Na(3), one Na(4), and one As(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(3), two equivalent Na(4), one Mg(1), and one As(1) atom.

[CIF] data_Na4MgCu(AsO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.415 _cell_length_b 5.588 _cell_length_c 9.068 _cell_angle_alpha 78.410 _cell_angle_beta 108.171 _cell_angle_gamma 119.178 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4MgCu(AsO4)2 _chemical_formula_sum 'Na4 Mg1 Cu1 As2 O8' _cell_volume 227.250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.381 0.578 0.127 1.0 Na Na1 1 0.746 0.433 0.901 1.0 Na Na2 1 0.979 0.206 0.584 1.0 Na Na3 1 0.622 0.557 0.520 1.0 Mg Mg4 1 0.142 0.884 0.320 1.0 Cu Cu5 1 0.012 0.000 0.927 1.0 As As6 1 0.377 0.835 0.715 1.0 As As7 1 0.687 0.188 0.234 1.0 O O8 1 0.567 0.207 0.390 1.0 O O9 1 0.253 0.112 0.113 1.0 O O10 1 0.218 0.622 0.858 1.0 O O11 1 0.724 0.847 0.746 1.0 O O12 1 0.986 0.520 0.215 1.0 O O13 1 0.806 0.930 0.330 1.0 O O14 1 0.415 0.160 0.703 1.0 O O15 1 0.184 0.680 0.540 1.0 [/CIF]

LiEr4Zr4O14

Pm

monoclinic

LiEr4Zr4O14 crystallizes in the monoclinic Pm space group. Li(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms to form distorted corner-sharing LiO6 tetrahedra. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), two equivalent O(2), and two equivalent O(9) atoms. In the second Er site, Er(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Er site, Er(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to two equivalent O(10), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the third Zr site, Zr(3) is bonded in a distorted body-centered cubic geometry to one O(3), one O(4), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Er(1) and two equivalent Zr(1) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, and an edgeedge with one O(7)Zr4 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Er(2), two equivalent Er(1), and one Zr(2) atom. In the third O site, O(3) is bonded to two equivalent Er(2) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, and edges with four equivalent O(6)ErZr3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Zr(2) and two equivalent Zr(3) atoms. In the fifth O site, O(5) is bonded to one Er(3), one Zr(1), and two equivalent Zr(3) atoms to form distorted OErZr3 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(6)ErZr3 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, an edgeedge with one O(6)ErZr3 tetrahedra, edges with two equivalent O(8)Er2Zr2 tetrahedra, and edges with two equivalent O(7)Zr4 tetrahedra. In the sixth O site, O(6) is bonded to one Er(2), one Zr(2), and two equivalent Zr(3) atoms to form distorted OErZr3 tetrahedra that share corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(5)ErZr3 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(6)ErZr3 tetrahedra, an edgeedge with one O(5)ErZr3 tetrahedra, and edges with two equivalent O(3)Er2Zr2 tetrahedra. In the seventh O site, O(7) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(6)ErZr3 tetrahedra, an edgeedge with one O(1)Er2Zr2 tetrahedra, an edgeedge with one O(3)Er2Zr2 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Er(3) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(6)ErZr3 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Er(3), two equivalent Er(1), and one Zr(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Er(1), and two equivalent Zr(2) atoms.

LiEr4Zr4O14 crystallizes in the monoclinic Pm space group. Li(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(9) atoms to form distorted corner-sharing LiO6 tetrahedra. There is one shorter (1.99 Å) and one longer (2.03 Å) Li(1)-O(10) bond length. Both Li(1)-O(2) bond lengths are 2.54 Å. Both Li(1)-O(9) bond lengths are 1.88 Å. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), two equivalent O(2), and two equivalent O(9) atoms. The Er(1)-O(1) bond length is 2.34 Å. The Er(1)-O(10) bond length is 2.18 Å. There is one shorter (2.36 Å) and one longer (2.38 Å) Er(1)-O(2) bond length. There is one shorter (2.28 Å) and one longer (2.29 Å) Er(1)-O(9) bond length. In the second Er site, Er(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Both Er(2)-O(2) bond lengths are 2.24 Å. There is one shorter (2.15 Å) and one longer (2.17 Å) Er(2)-O(3) bond length. Both Er(2)-O(6) bond lengths are 2.48 Å. In the third Er site, Er(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms. Both Er(3)-O(5) bond lengths are 2.22 Å. There is one shorter (2.22 Å) and one longer (2.23 Å) Er(3)-O(8) bond length. Both Er(3)-O(9) bond lengths are 2.29 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. There is one shorter (2.19 Å) and one longer (2.22 Å) Zr(1)-O(1) bond length. Both Zr(1)-O(5) bond lengths are 2.06 Å. There is one shorter (2.27 Å) and one longer (2.32 Å) Zr(1)-O(7) bond length. Both Zr(1)-O(9) bond lengths are 2.76 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to two equivalent O(10), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There is one shorter (2.49 Å) and one longer (2.73 Å) Zr(2)-O(10) bond length. Both Zr(2)-O(2) bond lengths are 2.21 Å. There is one shorter (2.04 Å) and one longer (2.07 Å) Zr(2)-O(4) bond length. Both Zr(2)-O(6) bond lengths are 2.41 Å. In the third Zr site, Zr(3) is bonded in a distorted body-centered cubic geometry to one O(3), one O(4), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. The Zr(3)-O(3) bond length is 2.25 Å. The Zr(3)-O(4) bond length is 2.62 Å. The Zr(3)-O(7) bond length is 2.15 Å. The Zr(3)-O(8) bond length is 2.26 Å. There is one shorter (2.31 Å) and one longer (2.38 Å) Zr(3)-O(5) bond length. There is one shorter (2.11 Å) and one longer (2.12 Å) Zr(3)-O(6) bond length. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Er(1) and two equivalent Zr(1) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, and an edgeedge with one O(7)Zr4 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Er(2), two equivalent Er(1), and one Zr(2) atom. In the third O site, O(3) is bonded to two equivalent Er(2) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, an edgeedge with one O(7)Zr4 tetrahedra, and edges with four equivalent O(6)ErZr3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Zr(2) and two equivalent Zr(3) atoms. In the fifth O site, O(5) is bonded to one Er(3), one Zr(1), and two equivalent Zr(3) atoms to form distorted OErZr3 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(6)ErZr3 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, an edgeedge with one O(6)ErZr3 tetrahedra, edges with two equivalent O(8)Er2Zr2 tetrahedra, and edges with two equivalent O(7)Zr4 tetrahedra. In the sixth O site, O(6) is bonded to one Er(2), one Zr(2), and two equivalent Zr(3) atoms to form distorted OErZr3 tetrahedra that share corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(5)ErZr3 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(6)ErZr3 tetrahedra, an edgeedge with one O(5)ErZr3 tetrahedra, and edges with two equivalent O(3)Er2Zr2 tetrahedra. In the seventh O site, O(7) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(6)ErZr3 tetrahedra, an edgeedge with one O(1)Er2Zr2 tetrahedra, an edgeedge with one O(3)Er2Zr2 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Er(3) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(6)ErZr3 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Er(3), two equivalent Er(1), and one Zr(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Er(1), and two equivalent Zr(2) atoms.

[CIF] data_LiEr4Zr4O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.630 _cell_length_b 14.934 _cell_length_c 12.892 _cell_angle_alpha 30.318 _cell_angle_beta 56.191 _cell_angle_gamma 61.293 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiEr4Zr4O14 _chemical_formula_sum 'Li1 Er4 Zr4 O14' _cell_volume 293.123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.567 0.500 0.737 1.0 Er Er1 1 0.035 0.228 0.023 1.0 Er Er2 1 0.998 0.000 0.510 1.0 Er Er3 1 0.035 0.772 0.478 1.0 Er Er4 1 0.074 0.500 0.469 1.0 Zr Zr5 1 0.048 0.000 0.985 1.0 Zr Zr6 1 0.020 0.500 0.993 1.0 Zr Zr7 1 0.026 0.239 0.506 1.0 Zr Zr8 1 0.026 0.761 0.984 1.0 O O9 1 0.320 0.000 0.102 1.0 O O10 1 0.253 0.245 0.147 1.0 O O11 1 0.281 0.000 0.619 1.0 O O12 1 0.347 0.500 0.083 1.0 O O13 1 0.239 0.232 0.651 1.0 O O14 1 0.239 0.768 0.116 1.0 O O15 1 0.722 0.266 0.380 1.0 O O16 1 0.799 0.000 0.854 1.0 O O17 1 0.811 0.500 0.349 1.0 O O18 1 0.771 0.302 0.830 1.0 O O19 1 0.771 0.698 0.433 1.0 O O20 1 0.253 0.755 0.637 1.0 O O21 1 0.913 0.500 0.818 1.0 O O22 1 0.722 0.734 0.911 1.0 [/CIF]

MgSi2

P1

triclinic

MgSi2 is Krennerite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(6), two equivalent Si(2), and two equivalent Si(5) atoms to form distorted MgSi5 trigonal bipyramids that share edges with two equivalent Mg(2)Si6 octahedra and edges with two equivalent Mg(1)Si5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded to one Si(4), one Si(5), two equivalent Si(1), and two equivalent Si(6) atoms to form MgSi6 octahedra that share edges with two equivalent Mg(2)Si6 octahedra and edges with two equivalent Mg(1)Si5 trigonal bipyramids. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(7), one Si(8), two equivalent Si(1), and two equivalent Si(4) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to one Si(5), one Si(7), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(8) atoms. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Si(6) atoms. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), one Si(3), and two equivalent Si(5) atoms. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to two equivalent Mg(4), one Si(2), one Si(7), and two equivalent Si(8) atoms. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(3), and two equivalent Si(7) atoms. In the fifth Si site, Si(5) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(1), and two equivalent Si(2) atoms. In the sixth Si site, Si(6) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Mg(2), and two equivalent Si(1) atoms. In the seventh Si site, Si(7) is bonded in a 5-coordinate geometry to one Mg(3), one Mg(4), one Si(3), and two equivalent Si(4) atoms. In the eighth Si site, Si(8) is bonded in a 5-coordinate geometry to one Mg(3), two equivalent Mg(4), and two equivalent Si(3) atoms.

MgSi2 is Krennerite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(6), two equivalent Si(2), and two equivalent Si(5) atoms to form distorted MgSi5 trigonal bipyramids that share edges with two equivalent Mg(2)Si6 octahedra and edges with two equivalent Mg(1)Si5 trigonal bipyramids. The Mg(1)-Si(6) bond length is 2.46 Å. There is one shorter (2.58 Å) and one longer (2.68 Å) Mg(1)-Si(2) bond length. There is one shorter (2.75 Å) and one longer (2.81 Å) Mg(1)-Si(5) bond length. In the second Mg site, Mg(2) is bonded to one Si(4), one Si(5), two equivalent Si(1), and two equivalent Si(6) atoms to form MgSi6 octahedra that share edges with two equivalent Mg(2)Si6 octahedra and edges with two equivalent Mg(1)Si5 trigonal bipyramids. The Mg(2)-Si(4) bond length is 2.57 Å. The Mg(2)-Si(5) bond length is 2.50 Å. There is one shorter (2.67 Å) and one longer (2.81 Å) Mg(2)-Si(1) bond length. There is one shorter (2.72 Å) and one longer (2.79 Å) Mg(2)-Si(6) bond length. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(7), one Si(8), two equivalent Si(1), and two equivalent Si(4) atoms. The Mg(3)-Si(7) bond length is 2.71 Å. The Mg(3)-Si(8) bond length is 3.01 Å. There is one shorter (2.45 Å) and one longer (2.83 Å) Mg(3)-Si(1) bond length. There is one shorter (2.69 Å) and one longer (2.90 Å) Mg(3)-Si(4) bond length. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to one Si(5), one Si(7), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(8) atoms. The Mg(4)-Si(5) bond length is 2.71 Å. The Mg(4)-Si(7) bond length is 3.04 Å. There is one shorter (2.45 Å) and one longer (2.84 Å) Mg(4)-Si(2) bond length. There is one shorter (2.96 Å) and one longer (3.12 Å) Mg(4)-Si(3) bond length. There is one shorter (2.41 Å) and one longer (2.62 Å) Mg(4)-Si(8) bond length. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Si(6) atoms. There is one shorter (2.50 Å) and one longer (2.86 Å) Si(1)-Si(6) bond length. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), one Si(3), and two equivalent Si(5) atoms. The Si(2)-Si(3) bond length is 2.90 Å. There is one shorter (2.53 Å) and one longer (2.82 Å) Si(2)-Si(5) bond length. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to two equivalent Mg(4), one Si(2), one Si(7), and two equivalent Si(8) atoms. The Si(3)-Si(7) bond length is 1.93 Å. There is one shorter (2.37 Å) and one longer (2.41 Å) Si(3)-Si(8) bond length. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(3), and two equivalent Si(7) atoms. There is one shorter (2.25 Å) and one longer (2.67 Å) Si(4)-Si(7) bond length. In the fifth Si site, Si(5) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(4), two equivalent Mg(1), and two equivalent Si(2) atoms. In the sixth Si site, Si(6) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Mg(2), and two equivalent Si(1) atoms. In the seventh Si site, Si(7) is bonded in a 5-coordinate geometry to one Mg(3), one Mg(4), one Si(3), and two equivalent Si(4) atoms. In the eighth Si site, Si(8) is bonded in a 5-coordinate geometry to one Mg(3), two equivalent Mg(4), and two equivalent Si(3) atoms.

[CIF] data_MgSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.774 _cell_length_b 5.566 _cell_length_c 11.725 _cell_angle_alpha 103.055 _cell_angle_beta 91.207 _cell_angle_gamma 108.749 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi2 _chemical_formula_sum 'Mg4 Si8' _cell_volume 226.057 _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 0.861 0.236 0.139 1.0 Mg Mg1 1 0.072 0.744 0.871 1.0 Mg Mg2 1 0.896 0.199 0.659 1.0 Mg Mg3 1 0.077 0.859 0.320 1.0 Si Si4 1 0.411 0.355 0.818 1.0 Si Si5 1 0.515 0.594 0.185 1.0 Si Si6 1 0.325 0.437 0.401 1.0 Si Si7 1 0.822 0.702 0.659 1.0 Si Si8 1 0.179 0.836 0.090 1.0 Si Si9 1 0.747 0.136 0.923 1.0 Si Si10 1 0.406 0.740 0.531 1.0 Si Si11 1 0.689 0.162 0.405 1.0 [/CIF]

SrCaCrBiO6

F-43m

cubic

SrCaCrBiO6 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 Ca(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Ca(1) 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 Sr(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Cr(1), and one Bi(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr2Ca2CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

SrCaCrBiO6 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 Ca(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.88 Å. Ca(1) 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 Sr(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.88 Å. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cr(1)-O(1) bond lengths are 1.99 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Bi(1)-O(1) bond lengths are 2.08 Å. O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Cr(1), and one Bi(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr2Ca2CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_SrCaCrBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.762 _cell_length_b 5.762 _cell_length_c 5.762 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaCrBiO6 _chemical_formula_sum 'Sr1 Ca1 Cr1 Bi1 O6' _cell_volume 135.242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.750 0.750 0.750 1.0 Ca Ca1 1 0.250 0.250 0.250 1.0 Cr Cr2 1 0.500 0.500 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 O O4 1 0.744 0.256 0.256 1.0 O O5 1 0.256 0.744 0.744 1.0 O O6 1 0.744 0.256 0.744 1.0 O O7 1 0.256 0.744 0.256 1.0 O O8 1 0.744 0.744 0.256 1.0 O O9 1 0.256 0.256 0.744 1.0 [/CIF]

Cs2RbInF6

Fm-3m

cubic

Cs2RbInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Rb(1)F6 octahedra, and faces with four equivalent In(1)F6 octahedra. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent In(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to six equivalent F(1) atoms to form InF6 octahedra that share corners with six equivalent Rb(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Rb(1), and one In(1) atom.

Cs2RbInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Rb(1)F6 octahedra, and faces with four equivalent In(1)F6 octahedra. All Cs(1)-F(1) bond lengths are 3.42 Å. Rb(1) is bonded to six equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent In(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Rb(1)-F(1) bond lengths are 2.70 Å. In(1) is bonded to six equivalent F(1) atoms to form InF6 octahedra that share corners with six equivalent Rb(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All In(1)-F(1) bond lengths are 2.11 Å. F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Rb(1), and one In(1) atom.

[CIF] data_Cs2RbInF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.815 _cell_length_b 6.815 _cell_length_c 6.815 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2RbInF6 _chemical_formula_sum 'Cs2 Rb1 In1 F6' _cell_volume 223.857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Rb Rb2 1 0.500 0.500 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 F F4 1 0.781 0.219 0.219 1.0 F F5 1 0.219 0.219 0.781 1.0 F F6 1 0.219 0.781 0.781 1.0 F F7 1 0.219 0.781 0.219 1.0 F F8 1 0.781 0.219 0.781 1.0 F F9 1 0.781 0.781 0.219 1.0 [/CIF]

U12O19

P3m1

trigonal

U12O19 crystallizes in the trigonal P3m1 space group. There are twelve inequivalent U sites. In the first U site, U(1) is bonded in a 7-coordinate geometry to one O(17), three equivalent O(1), and three equivalent O(19) atoms. In the second U site, U(2) is bonded to one O(1), one O(4), and three equivalent O(2) atoms to form distorted corner-sharing UO5 trigonal bipyramids. In the third U site, U(3) is bonded in a body-centered cubic geometry to one O(2), one O(6), three equivalent O(3), and three equivalent O(4) atoms. In the fourth U site, U(4) is bonded to one O(3), one O(8), and three equivalent O(6) atoms to form distorted corner-sharing UO5 trigonal bipyramids. In the fifth U site, U(5) is bonded in a 7-coordinate geometry to one O(10), three equivalent O(5), and three equivalent O(8) atoms. In the sixth U site, U(6) is bonded to one O(12), one O(7), and three equivalent O(9) atoms to form distorted corner-sharing UO5 trigonal bipyramids. In the seventh U site, U(7) is bonded in a 7-coordinate geometry to one O(5), three equivalent O(10), and three equivalent O(7) atoms. In the eighth U site, U(8) is bonded in a body-centered cubic geometry to one O(13), one O(9), three equivalent O(11), and three equivalent O(12) atoms. In the ninth U site, U(9) is bonded to one O(11), one O(15), and three equivalent O(13) atoms to form distorted corner-sharing UO5 trigonal bipyramids. In the tenth U site, U(10) is bonded in a 7-coordinate geometry to one O(16), three equivalent O(14), and three equivalent O(15) atoms. In the eleventh U site, U(11) is bonded in a 7-coordinate geometry to one O(19), three equivalent O(17), and three equivalent O(18) atoms. In the twelfth U site, U(12) is bonded to one O(14), one O(18), and three equivalent O(16) atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded to one U(2) and three equivalent U(1) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the second O site, O(2) is bonded to one U(3) and three equivalent U(2) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the third O site, O(3) is bonded to one U(4) and three equivalent U(3) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourth O site, O(4) is bonded to one U(2) and three equivalent U(3) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fifth O site, O(5) is bonded to one U(7) and three equivalent U(5) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixth O site, O(6) is bonded to one U(3) and three equivalent U(4) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventh O site, O(7) is bonded to one U(6) and three equivalent U(7) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O site, O(8) is bonded to one U(4) and three equivalent U(5) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the ninth O site, O(9) is bonded to one U(8) and three equivalent U(6) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O site, O(10) is bonded to one U(5) and three equivalent U(7) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eleventh O site, O(11) is bonded to one U(9) and three equivalent U(8) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twelfth O site, O(12) is bonded to one U(6) and three equivalent U(8) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the thirteenth O site, O(13) is bonded to one U(8) and three equivalent U(9) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourteenth O site, O(14) is bonded to one U(12) and three equivalent U(10) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fifteenth O site, O(15) is bonded to one U(9) and three equivalent U(10) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixteenth O site, O(16) is bonded to one U(10) and three equivalent U(12) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventeenth O site, O(17) is bonded to one U(1) and three equivalent U(11) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighteenth O site, O(18) is bonded to one U(12) and three equivalent U(11) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the nineteenth O site, O(19) is bonded to one U(11) and three equivalent U(1) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.

U12O19 crystallizes in the trigonal P3m1 space group. There are twelve inequivalent U sites. In the first U site, U(1) is bonded in a 7-coordinate geometry to one O(17), three equivalent O(1), and three equivalent O(19) atoms. The U(1)-O(17) bond length is 2.28 Å. All U(1)-O(1) bond lengths are 2.41 Å. All U(1)-O(19) bond lengths are 2.35 Å. In the second U site, U(2) is bonded to one O(1), one O(4), and three equivalent O(2) atoms to form distorted corner-sharing UO5 trigonal bipyramids. The U(2)-O(1) bond length is 2.21 Å. The U(2)-O(4) bond length is 2.27 Å. All U(2)-O(2) bond lengths are 2.29 Å. In the third U site, U(3) is bonded in a body-centered cubic geometry to one O(2), one O(6), three equivalent O(3), and three equivalent O(4) atoms. The U(3)-O(2) bond length is 2.49 Å. The U(3)-O(6) bond length is 2.50 Å. All U(3)-O(3) bond lengths are 2.36 Å. All U(3)-O(4) bond lengths are 2.35 Å. In the fourth U site, U(4) is bonded to one O(3), one O(8), and three equivalent O(6) atoms to form distorted corner-sharing UO5 trigonal bipyramids. The U(4)-O(3) bond length is 2.26 Å. The U(4)-O(8) bond length is 2.23 Å. All U(4)-O(6) bond lengths are 2.29 Å. In the fifth U site, U(5) is bonded in a 7-coordinate geometry to one O(10), three equivalent O(5), and three equivalent O(8) atoms. The U(5)-O(10) bond length is 2.28 Å. All U(5)-O(5) bond lengths are 2.35 Å. All U(5)-O(8) bond lengths are 2.41 Å. In the sixth U site, U(6) is bonded to one O(12), one O(7), and three equivalent O(9) atoms to form distorted corner-sharing UO5 trigonal bipyramids. The U(6)-O(12) bond length is 2.27 Å. The U(6)-O(7) bond length is 2.20 Å. All U(6)-O(9) bond lengths are 2.29 Å. In the seventh U site, U(7) is bonded in a 7-coordinate geometry to one O(5), three equivalent O(10), and three equivalent O(7) atoms. The U(7)-O(5) bond length is 2.28 Å. All U(7)-O(10) bond lengths are 2.35 Å. All U(7)-O(7) bond lengths are 2.42 Å. In the eighth U site, U(8) is bonded in a body-centered cubic geometry to one O(13), one O(9), three equivalent O(11), and three equivalent O(12) atoms. The U(8)-O(13) bond length is 2.50 Å. The U(8)-O(9) bond length is 2.51 Å. All U(8)-O(11) bond lengths are 2.35 Å. All U(8)-O(12) bond lengths are 2.36 Å. In the ninth U site, U(9) is bonded to one O(11), one O(15), and three equivalent O(13) atoms to form distorted corner-sharing UO5 trigonal bipyramids. The U(9)-O(11) bond length is 2.27 Å. The U(9)-O(15) bond length is 2.20 Å. All U(9)-O(13) bond lengths are 2.29 Å. In the tenth U site, U(10) is bonded in a 7-coordinate geometry to one O(16), three equivalent O(14), and three equivalent O(15) atoms. The U(10)-O(16) bond length is 2.44 Å. All U(10)-O(14) bond lengths are 2.35 Å. All U(10)-O(15) bond lengths are 2.41 Å. In the eleventh U site, U(11) is bonded in a 7-coordinate geometry to one O(19), three equivalent O(17), and three equivalent O(18) atoms. The U(11)-O(19) bond length is 2.27 Å. All U(11)-O(17) bond lengths are 2.34 Å. All U(11)-O(18) bond lengths are 2.42 Å. In the twelfth U site, U(12) is bonded to one O(14), one O(18), and three equivalent O(16) atoms to form distorted corner-sharing UO5 trigonal bipyramids. The U(12)-O(14) bond length is 2.29 Å. The U(12)-O(18) bond length is 2.21 Å. All U(12)-O(16) bond lengths are 2.30 Å. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded to one U(2) and three equivalent U(1) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the second O site, O(2) is bonded to one U(3) and three equivalent U(2) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the third O site, O(3) is bonded to one U(4) and three equivalent U(3) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourth O site, O(4) is bonded to one U(2) and three equivalent U(3) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fifth O site, O(5) is bonded to one U(7) and three equivalent U(5) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixth O site, O(6) is bonded to one U(3) and three equivalent U(4) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventh O site, O(7) is bonded to one U(6) and three equivalent U(7) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O site, O(8) is bonded to one U(4) and three equivalent U(5) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the ninth O site, O(9) is bonded to one U(8) and three equivalent U(6) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O site, O(10) is bonded to one U(5) and three equivalent U(7) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eleventh O site, O(11) is bonded to one U(9) and three equivalent U(8) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the twelfth O site, O(12) is bonded to one U(6) and three equivalent U(8) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the thirteenth O site, O(13) is bonded to one U(8) and three equivalent U(9) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourteenth O site, O(14) is bonded to one U(12) and three equivalent U(10) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fifteenth O site, O(15) is bonded to one U(9) and three equivalent U(10) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixteenth O site, O(16) is bonded to one U(10) and three equivalent U(12) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventeenth O site, O(17) is bonded to one U(1) and three equivalent U(11) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighteenth O site, O(18) is bonded to one U(12) and three equivalent U(11) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the nineteenth O site, O(19) is bonded to one U(11) and three equivalent U(1) atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.

[CIF] data_U12O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.850 _cell_length_b 3.850 _cell_length_c 37.028 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U12O19 _chemical_formula_sum 'U12 O19' _cell_volume 475.337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.667 0.333 0.000 1.0 U U1 1 0.333 0.667 0.916 1.0 U U2 1 0.000 0.000 0.834 1.0 U U3 1 0.667 0.333 0.751 1.0 U U4 1 0.333 0.667 0.666 1.0 U U5 1 0.667 0.333 0.499 1.0 U U6 1 0.000 0.000 0.584 1.0 U U7 1 0.333 0.667 0.417 1.0 U U8 1 0.000 0.000 0.334 1.0 U U9 1 0.667 0.333 0.250 1.0 U U10 1 0.000 0.000 0.082 1.0 U U11 1 0.333 0.667 0.168 1.0 O O12 1 0.333 0.667 0.975 1.0 O O13 1 0.000 0.000 0.901 1.0 O O14 1 0.667 0.333 0.812 1.0 O O15 1 0.333 0.667 0.854 1.0 O O16 1 0.000 0.000 0.646 1.0 O O17 1 0.000 0.000 0.766 1.0 O O18 1 0.667 0.333 0.558 1.0 O O19 1 0.667 0.333 0.691 1.0 O O20 1 0.333 0.667 0.484 1.0 O O21 1 0.333 0.667 0.604 1.0 O O22 1 0.000 0.000 0.396 1.0 O O23 1 0.667 0.333 0.438 1.0 O O24 1 0.333 0.667 0.349 1.0 O O25 1 0.333 0.667 0.229 1.0 O O26 1 0.000 0.000 0.275 1.0 O O27 1 0.667 0.333 0.183 1.0 O O28 1 0.667 0.333 0.062 1.0 O O29 1 0.333 0.667 0.108 1.0 O O30 1 0.000 0.000 0.021 1.0 [/CIF]

Dy2CoMnO6

P2_1/c

monoclinic

Dy2CoMnO6 crystallizes in the monoclinic P2_1/c space group. Dy(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Co(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Dy(1), one Mn(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Dy(1), one Mn(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Dy(1) atoms.

Dy2CoMnO6 crystallizes in the monoclinic P2_1/c space group. Dy(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. The Dy(1)-O(1) bond length is 2.34 Å. The Dy(1)-O(2) bond length is 2.28 Å. There are a spread of Dy(1)-O(3) bond distances ranging from 2.08-2.24 Å. Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 2.01 Å. Both Mn(1)-O(2) bond lengths are 2.06 Å. Co(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Co(1)-O(1) bond lengths are 1.87 Å. Both Co(1)-O(2) bond lengths are 1.90 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Dy(1), one Mn(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Dy(1), one Mn(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Dy(1) atoms.

[CIF] data_Dy2MnCoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.777 _cell_length_b 5.742 _cell_length_c 12.269 _cell_angle_alpha 90.000 _cell_angle_beta 98.960 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2MnCoO6 _chemical_formula_sum 'Dy4 Mn2 Co2 O12' _cell_volume 262.824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.581 0.640 0.240 1.0 Dy Dy1 1 0.919 0.140 0.260 1.0 Dy Dy2 1 0.419 0.360 0.760 1.0 Dy Dy3 1 0.081 0.860 0.740 1.0 Mn Mn4 1 0.500 0.500 0.500 1.0 Mn Mn5 1 0.000 0.000 0.000 1.0 Co Co6 1 0.500 0.500 0.000 1.0 Co Co7 1 0.000 0.000 0.500 1.0 O O8 1 0.779 0.737 0.075 1.0 O O9 1 0.721 0.237 0.425 1.0 O O10 1 0.266 0.241 0.581 1.0 O O11 1 0.234 0.741 0.919 1.0 O O12 1 0.221 0.263 0.925 1.0 O O13 1 0.279 0.763 0.575 1.0 O O14 1 0.734 0.759 0.419 1.0 O O15 1 0.766 0.259 0.081 1.0 O O16 1 0.373 0.980 0.217 1.0 O O17 1 0.127 0.480 0.283 1.0 O O18 1 0.627 0.020 0.783 1.0 O O19 1 0.873 0.520 0.717 1.0 [/CIF]

Li10Fe3Co2Ni3O16

P1

triclinic

Li10Fe3Co2Ni3O16 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(16), one O(2), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(15), one O(2), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(15), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Li(9)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(16), one O(2), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(13), one O(3), one O(4), and one O(8) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(1), one O(13), one O(4), one O(5), one O(7), and one O(8) atom. In the seventh Li site, Li(7) is bonded to one O(14), one O(16), one O(3), one O(5), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Li(10)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(13), one O(3), one O(5), and one O(7) atom. In the ninth Li site, Li(9) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-63°. In the tenth Li site, Li(10) is bonded to one O(14), one O(16), one O(2), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, and an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-58°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(13), one O(2), one O(4), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(10)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and an edgeedge with one Li(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(2), and one O(4) atom to form FeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(10)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and an edgeedge with one Li(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Fe site, Fe(3) is bonded to one O(1), one O(14), one O(3), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(9)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and an edgeedge with one Li(10)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are two inequivalent Co sites. In the first Co site, Co(1) 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 CoO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(10)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, and a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-50°. In the second Co site, Co(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Li(9)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(16), one O(3), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(9)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and an edgeedge with one Li(10)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second Ni site, Ni(2) is bonded to one O(1), one O(14), one O(16), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(9)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and an edgeedge with one Li(10)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(7) atom to form NiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(10)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(5), one Li(6), one Li(8), one Li(9), one Fe(3), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(10), one Li(2), one Li(4), one Fe(1), one Fe(2), and one Ni(3) atom. In the third O site, O(3) is bonded to one Li(5), one Li(7), one Li(8), one Fe(3), one Co(2), and one Ni(1) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(8)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(3), one Li(5), one Li(6), one Li(9), one Fe(1), one Fe(2), and one Co(2) atom. In the fifth O site, O(5) is bonded to one Li(6), one Li(7), one Li(8), one Fe(3), one Co(2), and one Ni(2) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(8)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one Fe(3), one Ni(1), and one Ni(2) atom to form distorted OLi3FeNi2 pentagonal pyramids that share an edgeedge with one O(8)Li3CoNi2 octahedra, an edgeedge with one O(11)Li3Fe2Co octahedra, an edgeedge with one O(12)Li3FeCoNi octahedra, an edgeedge with one O(15)Li3FeCoNi octahedra, an edgeedge with one O(3)Li3FeCoNi octahedra, and an edgeedge with one O(5)Li3FeCoNi octahedra. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(3), one Li(6), one Li(8), one Li(9), one Fe(1), one Co(2), and one Ni(3) atom. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Li(7), one Co(2), one Ni(1), and one Ni(2) atom to form distorted OLi3CoNi2 octahedra that share edges with two equivalent O(3)Li3FeCoNi octahedra, edges with two equivalent O(5)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one Li(1), one Li(10), one Li(2), one Li(7), one Fe(3), one Co(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 7-coordinate geometry to one Li(3), one Li(5), one Li(8), one Li(9), one Fe(2), one Co(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Co(1) atom to form OLi3Fe2Co octahedra that share edges with two equivalent O(12)Li3FeCoNi octahedra, edges with two equivalent O(15)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Co(1), and one Ni(3) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(11)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(8), one Fe(1), one Fe(2), and one Ni(3) atom to form distorted OLi3Fe2Ni pentagonal pyramids that share an edgeedge with one O(8)Li3CoNi2 octahedra, an edgeedge with one O(11)Li3Fe2Co octahedra, an edgeedge with one O(12)Li3FeCoNi octahedra, an edgeedge with one O(15)Li3FeCoNi octahedra, an edgeedge with one O(3)Li3FeCoNi octahedra, and an edgeedge with one O(5)Li3FeCoNi octahedra. In the fourteenth O site, O(14) is bonded in a 7-coordinate geometry to one Li(10), one Li(2), one Li(4), one Li(7), one Fe(3), one Co(1), and one Ni(2) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), one Co(1), and one Ni(3) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(11)Li3Fe2Co octahedra, edges with two equivalent O(12)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the sixteenth O site, O(16) is bonded in a 7-coordinate geometry to one Li(1), one Li(10), one Li(4), one Li(7), one Co(1), one Ni(1), and one Ni(2) atom.

Li10Fe3Co2Ni3O16 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(16), one O(2), one O(6), and one O(9) atom. The Li(1)-O(11) bond length is 2.01 Å. The Li(1)-O(15) bond length is 1.93 Å. The Li(1)-O(16) bond length is 2.24 Å. The Li(1)-O(2) bond length is 2.32 Å. The Li(1)-O(6) bond length is 2.02 Å. The Li(1)-O(9) bond length is 2.41 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(15), one O(2), one O(6), and one O(9) atom. The Li(2)-O(12) bond length is 1.94 Å. The Li(2)-O(14) bond length is 2.30 Å. The Li(2)-O(15) bond length is 1.93 Å. The Li(2)-O(2) bond length is 2.29 Å. The Li(2)-O(6) bond length is 2.02 Å. The Li(2)-O(9) bond length is 2.29 Å. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(15), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Li(9)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Li(3)-O(10) bond length is 2.10 Å. The Li(3)-O(11) bond length is 2.19 Å. The Li(3)-O(12) bond length is 2.20 Å. The Li(3)-O(15) bond length is 2.26 Å. The Li(3)-O(4) bond length is 2.08 Å. The Li(3)-O(7) bond length is 2.09 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(14), one O(16), one O(2), and one O(6) atom. The Li(4)-O(11) bond length is 1.98 Å. The Li(4)-O(12) bond length is 1.93 Å. The Li(4)-O(14) bond length is 2.42 Å. The Li(4)-O(16) bond length is 2.23 Å. The Li(4)-O(2) bond length is 2.34 Å. The Li(4)-O(6) bond length is 2.02 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(13), one O(3), one O(4), and one O(8) atom. The Li(5)-O(1) bond length is 2.23 Å. The Li(5)-O(10) bond length is 2.22 Å. The Li(5)-O(13) bond length is 2.05 Å. The Li(5)-O(3) bond length is 1.97 Å. The Li(5)-O(4) bond length is 2.45 Å. The Li(5)-O(8) bond length is 1.91 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(1), one O(13), one O(4), one O(5), one O(7), and one O(8) atom. The Li(6)-O(1) bond length is 2.43 Å. The Li(6)-O(13) bond length is 1.97 Å. The Li(6)-O(4) bond length is 2.37 Å. The Li(6)-O(5) bond length is 1.95 Å. The Li(6)-O(7) bond length is 2.27 Å. The Li(6)-O(8) bond length is 1.91 Å. In the seventh Li site, Li(7) is bonded to one O(14), one O(16), one O(3), one O(5), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Li(10)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. The Li(7)-O(14) bond length is 2.07 Å. The Li(7)-O(16) bond length is 2.07 Å. The Li(7)-O(3) bond length is 2.24 Å. The Li(7)-O(5) bond length is 2.17 Å. The Li(7)-O(8) bond length is 2.28 Å. The Li(7)-O(9) bond length is 2.08 Å. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(13), one O(3), one O(5), and one O(7) atom. The Li(8)-O(1) bond length is 2.40 Å. The Li(8)-O(10) bond length is 2.29 Å. The Li(8)-O(13) bond length is 2.01 Å. The Li(8)-O(3) bond length is 1.96 Å. The Li(8)-O(5) bond length is 1.96 Å. The Li(8)-O(7) bond length is 2.39 Å. In the ninth Li site, Li(9) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(3)O6 octahedra, a cornercorner with one Ni(1)O6 octahedra, a cornercorner with one Ni(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, and an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-63°. The Li(9)-O(1) bond length is 1.86 Å. The Li(9)-O(10) bond length is 1.88 Å. The Li(9)-O(4) bond length is 1.90 Å. The Li(9)-O(7) bond length is 1.87 Å. In the tenth Li site, Li(10) is bonded to one O(14), one O(16), one O(2), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, and an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-58°. The Li(10)-O(14) bond length is 1.88 Å. The Li(10)-O(16) bond length is 1.86 Å. The Li(10)-O(2) bond length is 1.88 Å. The Li(10)-O(9) bond length is 1.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(13), one O(2), one O(4), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(10)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and an edgeedge with one Li(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-47°. The Fe(1)-O(11) bond length is 2.05 Å. The Fe(1)-O(12) bond length is 2.02 Å. The Fe(1)-O(13) bond length is 2.03 Å. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(7) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(2), and one O(4) atom to form FeO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(10)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and an edgeedge with one Li(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. The Fe(2)-O(10) bond length is 2.11 Å. The Fe(2)-O(11) bond length is 2.07 Å. The Fe(2)-O(13) bond length is 2.02 Å. The Fe(2)-O(15) bond length is 2.02 Å. The Fe(2)-O(2) bond length is 2.02 Å. The Fe(2)-O(4) bond length is 2.10 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(14), one O(3), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(9)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and an edgeedge with one Li(10)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-47°. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-O(14) bond length is 2.12 Å. The Fe(3)-O(3) bond length is 2.02 Å. The Fe(3)-O(5) bond length is 2.03 Å. The Fe(3)-O(6) bond length is 2.00 Å. The Fe(3)-O(9) bond length is 2.10 Å. There are two inequivalent Co sites. In the first Co site, Co(1) 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 CoO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(10)O4 tetrahedra, an edgeedge with one Fe(1)O6 octahedra, an edgeedge with one Fe(2)O6 octahedra, an edgeedge with one Ni(3)O6 octahedra, and a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-50°. The Co(1)-O(11) bond length is 2.02 Å. The Co(1)-O(12) bond length is 1.98 Å. The Co(1)-O(14) bond length is 2.01 Å. The Co(1)-O(15) bond length is 1.97 Å. The Co(1)-O(16) bond length is 1.99 Å. The Co(1)-O(9) bond length is 2.02 Å. In the second Co site, Co(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra, corners with three equivalent Li(9)O4 tetrahedra, an edgeedge with one Fe(3)O6 octahedra, an edgeedge with one Ni(1)O6 octahedra, an edgeedge with one Ni(2)O6 octahedra, and a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. The Co(2)-O(10) bond length is 2.04 Å. The Co(2)-O(3) bond length is 1.98 Å. The Co(2)-O(4) bond length is 2.08 Å. The Co(2)-O(5) bond length is 1.97 Å. The Co(2)-O(7) bond length is 2.01 Å. The Co(2)-O(8) bond length is 1.94 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(16), one O(3), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(9)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and an edgeedge with one Li(10)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. The Ni(1)-O(1) bond length is 2.03 Å. The Ni(1)-O(16) bond length is 2.16 Å. The Ni(1)-O(3) bond length is 2.09 Å. The Ni(1)-O(6) bond length is 2.03 Å. The Ni(1)-O(8) bond length is 2.04 Å. The Ni(1)-O(9) bond length is 2.16 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(14), one O(16), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, a cornercorner with one Li(9)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and an edgeedge with one Li(10)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Ni(2)-O(1) bond length is 2.03 Å. The Ni(2)-O(14) bond length is 2.15 Å. The Ni(2)-O(16) bond length is 2.14 Å. The Ni(2)-O(5) bond length is 2.09 Å. The Ni(2)-O(6) bond length is 2.03 Å. The Ni(2)-O(8) bond length is 2.04 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(7) atom to form NiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, a cornercorner with one Li(10)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and an edgeedge with one Li(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Ni(3)-O(10) bond length is 2.15 Å. The Ni(3)-O(12) bond length is 2.08 Å. The Ni(3)-O(13) bond length is 2.06 Å. The Ni(3)-O(15) bond length is 2.07 Å. The Ni(3)-O(2) bond length is 2.07 Å. The Ni(3)-O(7) bond length is 2.15 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(5), one Li(6), one Li(8), one Li(9), one Fe(3), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(10), one Li(2), one Li(4), one Fe(1), one Fe(2), and one Ni(3) atom. In the third O site, O(3) is bonded to one Li(5), one Li(7), one Li(8), one Fe(3), one Co(2), and one Ni(1) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(8)Li3CoNi2 octahedra, edges with two equivalent O(5)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(3), one Li(5), one Li(6), one Li(9), one Fe(1), one Fe(2), and one Co(2) atom. In the fifth O site, O(5) is bonded to one Li(6), one Li(7), one Li(8), one Fe(3), one Co(2), and one Ni(2) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(8)Li3CoNi2 octahedra, edges with two equivalent O(3)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one Fe(3), one Ni(1), and one Ni(2) atom to form distorted OLi3FeNi2 pentagonal pyramids that share an edgeedge with one O(8)Li3CoNi2 octahedra, an edgeedge with one O(11)Li3Fe2Co octahedra, an edgeedge with one O(12)Li3FeCoNi octahedra, an edgeedge with one O(15)Li3FeCoNi octahedra, an edgeedge with one O(3)Li3FeCoNi octahedra, and an edgeedge with one O(5)Li3FeCoNi octahedra. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(3), one Li(6), one Li(8), one Li(9), one Fe(1), one Co(2), and one Ni(3) atom. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Li(7), one Co(2), one Ni(1), and one Ni(2) atom to form distorted OLi3CoNi2 octahedra that share edges with two equivalent O(3)Li3FeCoNi octahedra, edges with two equivalent O(5)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one Li(1), one Li(10), one Li(2), one Li(7), one Fe(3), one Co(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 7-coordinate geometry to one Li(3), one Li(5), one Li(8), one Li(9), one Fe(2), one Co(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), one Fe(2), and one Co(1) atom to form OLi3Fe2Co octahedra that share edges with two equivalent O(12)Li3FeCoNi octahedra, edges with two equivalent O(15)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), one Co(1), and one Ni(3) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(11)Li3Fe2Co octahedra, edges with two equivalent O(15)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(8), one Fe(1), one Fe(2), and one Ni(3) atom to form distorted OLi3Fe2Ni pentagonal pyramids that share an edgeedge with one O(8)Li3CoNi2 octahedra, an edgeedge with one O(11)Li3Fe2Co octahedra, an edgeedge with one O(12)Li3FeCoNi octahedra, an edgeedge with one O(15)Li3FeCoNi octahedra, an edgeedge with one O(3)Li3FeCoNi octahedra, and an edgeedge with one O(5)Li3FeCoNi octahedra. In the fourteenth O site, O(14) is bonded in a 7-coordinate geometry to one Li(10), one Li(2), one Li(4), one Li(7), one Fe(3), one Co(1), and one Ni(2) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), one Co(1), and one Ni(3) atom to form OLi3FeCoNi octahedra that share edges with two equivalent O(11)Li3Fe2Co octahedra, edges with two equivalent O(12)Li3FeCoNi octahedra, an edgeedge with one O(13)Li3Fe2Ni pentagonal pyramid, and an edgeedge with one O(6)Li3FeNi2 pentagonal pyramid. In the sixteenth O site, O(16) is bonded in a 7-coordinate geometry to one Li(1), one Li(10), one Li(4), one Li(7), one Co(1), one Ni(1), and one Ni(2) atom.

[CIF] data_Li10Fe3Co2Ni3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.897 _cell_length_b 5.905 _cell_length_c 9.667 _cell_angle_alpha 90.306 _cell_angle_beta 89.946 _cell_angle_gamma 119.745 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li10Fe3Co2Ni3O16 _chemical_formula_sum 'Li10 Fe3 Co2 Ni3 O16' _cell_volume 292.307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.809 0.195 0.551 1.0 Li Li1 1 0.403 0.208 0.553 1.0 Li Li2 1 0.685 0.356 0.783 1.0 Li Li3 1 0.809 0.624 0.551 1.0 Li Li4 1 0.190 0.809 0.058 1.0 Li Li5 1 0.206 0.414 0.051 1.0 Li Li6 1 0.357 0.681 0.283 1.0 Li Li7 1 0.621 0.814 0.049 1.0 Li Li8 1 0.016 0.023 0.988 1.0 Li Li9 1 0.017 0.013 0.481 1.0 Fe Fe10 1 0.183 0.356 0.783 1.0 Fe Fe11 1 0.184 0.848 0.785 1.0 Fe Fe12 1 0.359 0.185 0.283 1.0 Co Co13 1 0.350 0.681 0.529 1.0 Co Co14 1 0.685 0.350 0.031 1.0 Ni Ni15 1 0.846 0.181 0.286 1.0 Ni Ni16 1 0.845 0.671 0.287 1.0 Ni Ni17 1 0.675 0.848 0.787 1.0 O O18 1 0.020 0.010 0.180 1.0 O O19 1 0.019 0.018 0.675 1.0 O O20 1 0.525 0.040 0.152 1.0 O O21 1 0.354 0.189 0.906 1.0 O O22 1 0.523 0.496 0.155 1.0 O O23 1 0.677 0.343 0.403 1.0 O O24 1 0.854 0.197 0.911 1.0 O O25 1 0.981 0.494 0.157 1.0 O O26 1 0.196 0.355 0.410 1.0 O O27 1 0.854 0.682 0.915 1.0 O O28 1 0.037 0.527 0.655 1.0 O O29 1 0.496 0.524 0.656 1.0 O O30 1 0.340 0.681 0.905 1.0 O O31 1 0.197 0.849 0.410 1.0 O O32 1 0.494 0.984 0.656 1.0 O O33 1 0.674 0.841 0.417 1.0 [/CIF]

NaC2H3O5

P-1

triclinic

NaC2H3O5 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing NaO6 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one C(1), and one H(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one C(2) and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(1), and one H(2) atom.

NaC2H3O5 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form edge-sharing NaO6 octahedra. The Na(1)-O(1) bond length is 2.33 Å. The Na(1)-O(2) bond length is 2.47 Å. There is one shorter (2.37 Å) and one longer (2.48 Å) Na(1)-O(3) bond length. There is one shorter (2.32 Å) and one longer (2.41 Å) Na(1)-O(5) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.32 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.27 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.99 Å. In the third H site, H(3) is bonded in a linear geometry to one O(2) and one O(4) atom. The H(3)-O(2) bond length is 1.05 Å. The H(3)-O(4) bond length is 1.53 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one C(1), and one H(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one C(2) and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(1), and one H(2) atom.

[CIF] data_NaH3C2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.730 _cell_length_b 6.528 _cell_length_c 6.713 _cell_angle_alpha 104.966 _cell_angle_beta 85.095 _cell_angle_gamma 110.020 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaH3C2O5 _chemical_formula_sum 'Na2 H6 C4 O10' _cell_volume 227.937 _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 0.760 0.749 0.972 1.0 Na Na1 1 0.240 0.251 0.028 1.0 H H2 1 0.238 0.810 0.775 1.0 H H3 1 0.762 0.190 0.225 1.0 H H4 1 0.260 0.791 0.003 1.0 H H5 1 0.740 0.209 0.997 1.0 H H6 1 0.990 0.746 0.396 1.0 H H7 1 0.010 0.254 0.604 1.0 C C8 1 0.646 0.742 0.461 1.0 C C9 1 0.354 0.258 0.539 1.0 C C10 1 0.402 0.723 0.360 1.0 C C11 1 0.598 0.277 0.640 1.0 O O12 1 0.658 0.755 0.646 1.0 O O13 1 0.342 0.245 0.354 1.0 O O14 1 0.828 0.737 0.327 1.0 O O15 1 0.172 0.263 0.673 1.0 O O16 1 0.387 0.666 0.166 1.0 O O17 1 0.613 0.334 0.834 1.0 O O18 1 0.236 0.765 0.486 1.0 O O19 1 0.764 0.235 0.514 1.0 O O20 1 0.185 0.856 0.919 1.0 O O21 1 0.815 0.144 0.081 1.0 [/CIF]

Li(CrS2)2

Pmmn

orthorhombic

Li(CrS2)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted LiS6 pentagonal pyramids that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form CrS6 octahedra that share corners with three equivalent Li(1)S6 pentagonal pyramids, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and an edgeedge with one Li(1)S6 pentagonal pyramid. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and edges with two equivalent Li(1)S6 pentagonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Cr(2), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing SLi2Cr3 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Cr(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), and two equivalent Cr(2) atoms.

Li(CrS2)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted LiS6 pentagonal pyramids that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(1)-S(2) bond lengths are 2.64 Å. All Li(1)-S(1) bond lengths are 2.69 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. Both Li(2)-S(3) bond lengths are 2.61 Å. All Li(2)-S(1) bond lengths are 2.73 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form CrS6 octahedra that share corners with three equivalent Li(1)S6 pentagonal pyramids, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Cr(2)S6 octahedra, and an edgeedge with one Li(1)S6 pentagonal pyramid. The Cr(1)-S(2) bond length is 2.36 Å. The Cr(1)-S(3) bond length is 2.39 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) Cr(1)-S(1) bond lengths. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and edges with two equivalent Li(1)S6 pentagonal pyramids. Both Cr(2)-S(1) bond lengths are 2.39 Å. Both Cr(2)-S(2) bond lengths are 2.38 Å. Both Cr(2)-S(3) bond lengths are 2.38 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Cr(2), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing SLi2Cr3 trigonal bipyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Cr(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), and two equivalent Cr(2) atoms.

[CIF] data_Li(CrS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.889 _cell_length_b 6.794 _cell_length_c 12.770 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(CrS2)2 _chemical_formula_sum 'Li4 Cr8 S16' _cell_volume 510.921 _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 0.339 0.000 0.000 1.0 Li Li1 1 0.661 0.500 0.500 1.0 Li Li2 1 0.018 0.000 0.500 1.0 Li Li3 1 0.982 0.500 0.000 1.0 Cr Cr4 1 0.993 0.000 0.247 1.0 Cr Cr5 1 0.993 0.000 0.753 1.0 Cr Cr6 1 0.007 0.500 0.253 1.0 Cr Cr7 1 0.007 0.500 0.747 1.0 Cr Cr8 1 0.500 0.250 0.250 1.0 Cr Cr9 1 0.500 0.750 0.750 1.0 Cr Cr10 1 0.500 0.750 0.250 1.0 Cr Cr11 1 0.500 0.250 0.750 1.0 S S12 1 0.834 0.251 0.357 1.0 S S13 1 0.834 0.749 0.643 1.0 S S14 1 0.166 0.751 0.143 1.0 S S15 1 0.166 0.249 0.857 1.0 S S16 1 0.166 0.249 0.143 1.0 S S17 1 0.166 0.751 0.857 1.0 S S18 1 0.834 0.749 0.357 1.0 S S19 1 0.834 0.251 0.643 1.0 S S20 1 0.662 0.000 0.143 1.0 S S21 1 0.662 0.000 0.857 1.0 S S22 1 0.338 0.500 0.357 1.0 S S23 1 0.338 0.500 0.643 1.0 S S24 1 0.328 0.000 0.354 1.0 S S25 1 0.328 0.000 0.646 1.0 S S26 1 0.672 0.500 0.146 1.0 S S27 1 0.672 0.500 0.854 1.0 [/CIF]

CoBiO4

Imma

orthorhombic

CoBiO4 is trigonal omega-derived structured and crystallizes in the orthorhombic Imma space group. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share edges with two equivalent Co(1)O6 octahedra and edges with four equivalent Bi(1)O6 octahedra. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted BiO6 octahedra that share edges with two equivalent Bi(1)O6 octahedra and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Co(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Bi(1) atom.

CoBiO4 is trigonal omega-derived structured and crystallizes in the orthorhombic Imma space group. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share edges with two equivalent Co(1)O6 octahedra and edges with four equivalent Bi(1)O6 octahedra. Both Co(1)-O(1) bond lengths are 1.92 Å. All Co(1)-O(2) bond lengths are 1.92 Å. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted BiO6 octahedra that share edges with two equivalent Bi(1)O6 octahedra and edges with four equivalent Co(1)O6 octahedra. Both Bi(1)-O(2) bond lengths are 2.17 Å. All Bi(1)-O(1) bond lengths are 2.23 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Co(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Bi(1) atom.

[CIF] data_CoBiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.169 _cell_length_b 6.169 _cell_length_c 6.169 _cell_angle_alpha 125.015 _cell_angle_beta 113.000 _cell_angle_gamma 92.033 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoBiO4 _chemical_formula_sum 'Co2 Bi2 O8' _cell_volume 166.172 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.500 0.500 0.500 1.0 Co Co1 1 0.500 0.000 0.000 1.0 Bi Bi2 1 0.500 0.000 0.500 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 O O4 1 0.276 0.775 1.000 1.0 O O5 1 0.313 0.752 0.561 1.0 O O6 1 0.310 0.248 0.061 1.0 O O7 1 0.724 0.724 0.500 1.0 O O8 1 0.276 0.276 0.500 1.0 O O9 1 0.690 0.752 0.939 1.0 O O10 1 0.687 0.248 0.439 1.0 O O11 1 0.724 0.225 0.000 1.0 [/CIF]

Sr2FeCoO6

P4/mmm

tetragonal

Sr2FeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent O(2)Sr4Co2 octahedra, corners with eight equivalent O(3)Sr4FeCo octahedra, edges with two equivalent O(2)Sr4Co2 octahedra, faces with four equivalent O(2)Sr4Co2 octahedra, and faces with four equivalent O(3)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Fe(1), and one Co(1) atom to form distorted OSr4FeCo octahedra that share corners with six equivalent O(3)Sr4FeCo octahedra, corners with eight equivalent O(2)Sr4Co2 octahedra, edges with four equivalent O(3)Sr4FeCo octahedra, and faces with four equivalent O(2)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

Sr2FeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.78 Å. All Sr(1)-O(2) bond lengths are 2.74 Å. All Sr(1)-O(3) bond lengths are 2.73 Å. Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(3) bond lengths are 1.96 Å. All Fe(1)-O(1) bond lengths are 1.93 Å. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Co(1)-O(3) bond lengths are 1.97 Å. All Co(1)-O(2) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Co(1) atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent O(2)Sr4Co2 octahedra, corners with eight equivalent O(3)Sr4FeCo octahedra, edges with two equivalent O(2)Sr4Co2 octahedra, faces with four equivalent O(2)Sr4Co2 octahedra, and faces with four equivalent O(3)Sr4FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Fe(1), and one Co(1) atom to form distorted OSr4FeCo octahedra that share corners with six equivalent O(3)Sr4FeCo octahedra, corners with eight equivalent O(2)Sr4Co2 octahedra, edges with four equivalent O(3)Sr4FeCo octahedra, and faces with four equivalent O(2)Sr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_Sr2FeCoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.865 _cell_length_b 3.865 _cell_length_c 7.872 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeCoO6 _chemical_formula_sum 'Sr2 Fe1 Co1 O6' _cell_volume 117.570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.500 0.500 0.747 1.0 Sr Sr1 1 0.500 0.500 0.253 1.0 Fe Fe2 1 0.000 0.000 0.000 1.0 Co Co3 1 0.000 0.000 0.500 1.0 O O4 1 0.500 0.000 0.000 1.0 O O5 1 0.500 0.000 0.500 1.0 O O6 1 0.000 0.500 0.000 1.0 O O7 1 0.000 0.500 0.500 1.0 O O8 1 0.000 0.000 0.751 1.0 O O9 1 0.000 0.000 0.249 1.0 [/CIF]

Ge

Cmmm

orthorhombic

Ge is Hg_xSn structured and crystallizes in the orthorhombic Cmmm space group. Ge(1) is bonded to eight equivalent Ge(1) atoms to form a mixture of corner and edge-sharing GeGe8 hexagonal bipyramids.

Ge is Hg_xSn structured and crystallizes in the orthorhombic Cmmm space group. Ge(1) is bonded to eight equivalent Ge(1) atoms to form a mixture of corner and edge-sharing GeGe8 hexagonal bipyramids. There are a spread of Ge(1)-Ge(1) bond distances ranging from 2.70-2.95 Å.

[CIF] data_Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.952 _cell_length_b 2.952 _cell_length_c 2.698 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 123.505 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge _chemical_formula_sum Ge1 _cell_volume 19.607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.000 1.0 [/CIF]

Na4RuN6O13

C2/c

monoclinic

Na4RuN6O13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Na(2)O7 pentagonal bipyramids, a cornercorner with one Na(1)O6 pentagonal pyramid, and edges with two equivalent Na(2)O7 pentagonal bipyramids. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent Na(1)O6 pentagonal pyramids, an edgeedge with one Na(2)O7 pentagonal bipyramid, and edges with two equivalent Na(1)O6 pentagonal pyramids. Ru(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form RuN6 octahedra that share corners with two equivalent O(6)Na3N trigonal pyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ru(1), one O(2), and one O(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ru(1), one O(4), and one O(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ru(1), one O(1), and one O(3) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one N(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Na(2) and one N(3) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Na(1) atoms. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one N(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one N(3) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one N(2) atom. In the seventh O site, O(6) is bonded to one Na(1), two equivalent Na(2), and one N(1) atom to form distorted ONa3N trigonal pyramids that share a cornercorner with one Ru(1)N6 octahedra and an edgeedge with one O(6)Na3N trigonal pyramid. The corner-sharing octahedral tilt angles are 59°.

Na4RuN6O13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted NaO6 pentagonal pyramids that share corners with two equivalent Na(2)O7 pentagonal bipyramids, a cornercorner with one Na(1)O6 pentagonal pyramid, and edges with two equivalent Na(2)O7 pentagonal bipyramids. The Na(1)-O(2) bond length is 2.52 Å. The Na(1)-O(3) bond length is 2.40 Å. The Na(1)-O(4) bond length is 2.35 Å. The Na(1)-O(5) bond length is 2.35 Å. The Na(1)-O(6) bond length is 2.57 Å. The Na(1)-O(7) bond length is 2.37 Å. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent Na(1)O6 pentagonal pyramids, an edgeedge with one Na(2)O7 pentagonal bipyramid, and edges with two equivalent Na(1)O6 pentagonal pyramids. The Na(2)-O(1) bond length is 2.48 Å. The Na(2)-O(2) bond length is 2.52 Å. The Na(2)-O(3) bond length is 2.51 Å. The Na(2)-O(4) bond length is 2.41 Å. The Na(2)-O(7) bond length is 2.39 Å. Both Na(2)-O(6) bond lengths are 2.54 Å. Ru(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form RuN6 octahedra that share corners with two equivalent O(6)Na3N trigonal pyramids. Both Ru(1)-N(1) bond lengths are 2.10 Å. Both Ru(1)-N(2) bond lengths are 2.08 Å. Both Ru(1)-N(3) bond lengths are 2.09 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ru(1), one O(2), and one O(6) atom. The N(1)-O(2) bond length is 1.25 Å. The N(1)-O(6) bond length is 1.27 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ru(1), one O(4), and one O(7) atom. The N(2)-O(4) bond length is 1.26 Å. The N(2)-O(7) bond length is 1.26 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ru(1), one O(1), and one O(3) atom. The N(3)-O(1) bond length is 1.25 Å. The N(3)-O(3) bond length is 1.27 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one N(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Na(2) and one N(3) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Na(1) atoms. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one N(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one N(3) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Na(2), and one N(2) atom. In the seventh O site, O(6) is bonded to one Na(1), two equivalent Na(2), and one N(1) atom to form distorted ONa3N trigonal pyramids that share a cornercorner with one Ru(1)N6 octahedra and an edgeedge with one O(6)Na3N trigonal pyramid. The corner-sharing octahedral tilt angles are 59°.

[CIF] data_Na4RuN6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.594 _cell_length_b 7.594 _cell_length_c 12.248 _cell_angle_alpha 87.626 _cell_angle_beta 87.626 _cell_angle_gamma 116.609 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4RuN6O13 _chemical_formula_sum 'Na8 Ru2 N12 O26' _cell_volume 629.641 _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 0.326 0.161 0.693 1.0 Na Na1 1 0.674 0.839 0.307 1.0 Na Na2 1 0.839 0.674 0.807 1.0 Na Na3 1 0.161 0.326 0.193 1.0 Na Na4 1 0.531 0.782 0.621 1.0 Na Na5 1 0.469 0.218 0.379 1.0 Na Na6 1 0.218 0.469 0.879 1.0 Na Na7 1 0.782 0.531 0.121 1.0 Ru Ru8 1 0.500 0.000 0.000 1.0 Ru Ru9 1 0.000 0.500 0.500 1.0 N N10 1 0.545 0.924 0.842 1.0 N N11 1 0.455 0.076 0.158 1.0 N N12 1 0.076 0.455 0.658 1.0 N N13 1 0.924 0.545 0.342 1.0 N N14 1 0.512 0.261 0.932 1.0 N N15 1 0.488 0.739 0.068 1.0 N N16 1 0.739 0.488 0.568 1.0 N N17 1 0.261 0.512 0.432 1.0 N N18 1 0.805 0.151 0.015 1.0 N N19 1 0.195 0.849 0.985 1.0 N N20 1 0.849 0.195 0.485 1.0 N N21 1 0.151 0.805 0.515 1.0 O O22 1 0.847 0.069 0.555 1.0 O O23 1 0.153 0.931 0.445 1.0 O O24 1 0.931 0.153 0.945 1.0 O O25 1 0.069 0.847 0.055 1.0 O O26 1 0.559 0.031 0.758 1.0 O O27 1 0.441 0.969 0.242 1.0 O O28 1 0.969 0.441 0.742 1.0 O O29 1 0.031 0.559 0.258 1.0 O O30 1 0.253 0.868 0.598 1.0 O O31 1 0.747 0.132 0.402 1.0 O O32 1 0.132 0.747 0.902 1.0 O O33 1 0.868 0.253 0.098 1.0 O O34 1 0.574 0.344 0.555 1.0 O O35 1 0.426 0.656 0.445 1.0 O O36 1 0.656 0.426 0.945 1.0 O O37 1 0.344 0.574 0.055 1.0 O O38 1 0.989 0.011 0.750 1.0 O O39 1 0.011 0.989 0.250 1.0 O O40 1 0.550 0.762 0.827 1.0 O O41 1 0.450 0.238 0.173 1.0 O O42 1 0.238 0.450 0.673 1.0 O O43 1 0.762 0.550 0.327 1.0 O O44 1 0.378 0.260 0.875 1.0 O O45 1 0.622 0.740 0.125 1.0 O O46 1 0.740 0.622 0.625 1.0 O O47 1 0.260 0.378 0.375 1.0 [/CIF]

La3TlC

Pm-3m

cubic

La3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. La(1) is bonded in a linear geometry to four equivalent Tl(1) and two equivalent C(1) atoms. Tl(1) is bonded to twelve equivalent La(1) atoms to form TlLa12 cuboctahedra that share corners with twelve equivalent Tl(1)La12 cuboctahedra, faces with six equivalent Tl(1)La12 cuboctahedra, and faces with eight equivalent C(1)La6 octahedra. C(1) is bonded to six equivalent La(1) atoms to form CLa6 octahedra that share corners with six equivalent C(1)La6 octahedra and faces with eight equivalent Tl(1)La12 cuboctahedra. The corner-sharing octahedra are not tilted.

La3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. La(1) is bonded in a linear geometry to four equivalent Tl(1) and two equivalent C(1) atoms. All La(1)-Tl(1) bond lengths are 3.71 Å. Both La(1)-C(1) bond lengths are 2.62 Å. Tl(1) is bonded to twelve equivalent La(1) atoms to form TlLa12 cuboctahedra that share corners with twelve equivalent Tl(1)La12 cuboctahedra, faces with six equivalent Tl(1)La12 cuboctahedra, and faces with eight equivalent C(1)La6 octahedra. C(1) is bonded to six equivalent La(1) atoms to form CLa6 octahedra that share corners with six equivalent C(1)La6 octahedra and faces with eight equivalent Tl(1)La12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_La3TlC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.241 _cell_length_b 5.241 _cell_length_c 5.241 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3TlC _chemical_formula_sum 'La3 Tl1 C1' _cell_volume 143.941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.000 0.500 1.0 La La1 1 0.000 0.500 0.500 1.0 La La2 1 0.500 0.500 0.000 1.0 Tl Tl3 1 0.000 0.000 0.000 1.0 C C4 1 0.500 0.500 0.500 1.0 [/CIF]

Sr5Bi3

P6_3/mcm

hexagonal

Sr5Bi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent Bi(1) atoms to form a mixture of distorted edge, face, and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to five equivalent Bi(1) atoms. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1) and five equivalent Sr(2) atoms.

Sr5Bi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent Bi(1) atoms to form a mixture of distorted edge, face, and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sr(1)-Bi(1) bond lengths are 3.55 Å. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to five equivalent Bi(1) atoms. There are a spread of Sr(2)-Bi(1) bond distances ranging from 3.33-4.02 Å. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1) and five equivalent Sr(2) atoms.

[CIF] data_Sr5Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.734 _cell_length_b 9.734 _cell_length_c 7.572 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Bi3 _chemical_formula_sum 'Sr10 Bi6' _cell_volume 621.398 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.333 0.667 0.000 1.0 Sr Sr1 1 0.667 0.333 0.500 1.0 Sr Sr2 1 0.667 0.333 0.000 1.0 Sr Sr3 1 0.333 0.667 0.500 1.0 Sr Sr4 1 0.748 0.000 0.250 1.0 Sr Sr5 1 0.748 0.748 0.750 1.0 Sr Sr6 1 0.000 0.252 0.750 1.0 Sr Sr7 1 0.000 0.748 0.250 1.0 Sr Sr8 1 0.252 0.252 0.250 1.0 Sr Sr9 1 0.252 0.000 0.750 1.0 Bi Bi10 1 0.390 0.000 0.250 1.0 Bi Bi11 1 0.390 0.390 0.750 1.0 Bi Bi12 1 0.000 0.610 0.750 1.0 Bi Bi13 1 0.000 0.390 0.250 1.0 Bi Bi14 1 0.610 0.610 0.250 1.0 Bi Bi15 1 0.610 0.000 0.750 1.0 [/CIF]

K2Li3CrO4

P2_1/c

monoclinic

K2Li3CrO4 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), and three equivalent O(1) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Cr(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Cr(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), 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(2)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Cr(1)O4 tetrahedra. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CrO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1), three equivalent K(2), one Li(1), one Li(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Li(1), one Li(2), two equivalent Li(3), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), one Li(1), one Li(2), one Li(3), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), one Li(1), one Li(2), one Li(3), and one Cr(1) atom.

K2Li3CrO4 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The K(1)-O(2) bond length is 2.85 Å. There is one shorter (3.04 Å) and one longer (3.13 Å) K(1)-O(1) bond length. There is one shorter (2.76 Å) and one longer (3.00 Å) K(1)-O(3) bond length. There is one shorter (2.68 Å) and one longer (3.09 Å) K(1)-O(4) bond length. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), and three equivalent O(1) atoms. The K(2)-O(2) bond length is 2.78 Å. The K(2)-O(3) bond length is 2.79 Å. The K(2)-O(4) bond length is 2.99 Å. There are a spread of K(2)-O(1) bond distances ranging from 2.81-2.97 Å. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Cr(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.15 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Cr(1)O4 tetrahedra. The Li(2)-O(1) bond length is 2.09 Å. The Li(2)-O(2) bond length is 2.15 Å. The Li(2)-O(3) bond length is 1.95 Å. The Li(2)-O(4) bond length is 2.01 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), 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(2)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Cr(1)O4 tetrahedra. The Li(3)-O(3) bond length is 2.08 Å. The Li(3)-O(4) bond length is 1.92 Å. There is one shorter (2.01 Å) and one longer (2.08 Å) Li(3)-O(2) bond length. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CrO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Li(2)O4 tetrahedra, and an edgeedge with one Li(3)O4 tetrahedra. The Cr(1)-O(1) bond length is 1.92 Å. The Cr(1)-O(2) bond length is 1.94 Å. The Cr(1)-O(3) bond length is 1.95 Å. The Cr(1)-O(4) bond length is 1.91 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1), three equivalent K(2), one Li(1), one Li(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Li(1), one Li(2), two equivalent Li(3), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), one Li(1), one Li(2), one Li(3), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), one Li(1), one Li(2), one Li(3), and one Cr(1) atom.

[CIF] data_K2Li3CrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.976 _cell_length_b 5.585 _cell_length_c 11.062 _cell_angle_alpha 70.219 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Li3CrO4 _chemical_formula_sum 'K8 Li12 Cr4 O16' _cell_volume 521.785 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.227 0.716 0.892 1.0 K K1 1 0.493 0.705 0.638 1.0 K K2 1 0.273 0.716 0.392 1.0 K K3 1 0.993 0.295 0.862 1.0 K K4 1 0.007 0.705 0.138 1.0 K K5 1 0.727 0.284 0.608 1.0 K K6 1 0.507 0.295 0.362 1.0 K K7 1 0.773 0.284 0.108 1.0 Li Li8 1 0.963 0.897 0.706 1.0 Li Li9 1 0.734 0.617 0.801 1.0 Li Li10 1 0.537 0.897 0.206 1.0 Li Li11 1 0.503 0.378 0.928 1.0 Li Li12 1 0.003 0.622 0.572 1.0 Li Li13 1 0.234 0.383 0.699 1.0 Li Li14 1 0.766 0.617 0.301 1.0 Li Li15 1 0.997 0.378 0.428 1.0 Li Li16 1 0.497 0.622 0.072 1.0 Li Li17 1 0.463 0.103 0.794 1.0 Li Li18 1 0.266 0.383 0.199 1.0 Li Li19 1 0.037 0.103 0.294 1.0 Cr Cr20 1 0.709 0.906 0.937 1.0 Cr Cr21 1 0.791 0.906 0.437 1.0 Cr Cr22 1 0.209 0.094 0.563 1.0 Cr Cr23 1 0.291 0.094 0.063 1.0 O O24 1 0.890 0.771 0.893 1.0 O O25 1 0.544 0.753 0.876 1.0 O O26 1 0.802 0.751 0.623 1.0 O O27 1 0.162 0.745 0.652 1.0 O O28 1 0.610 0.771 0.393 1.0 O O29 1 0.956 0.753 0.376 1.0 O O30 1 0.662 0.255 0.848 1.0 O O31 1 0.302 0.249 0.877 1.0 O O32 1 0.698 0.751 0.123 1.0 O O33 1 0.338 0.745 0.152 1.0 O O34 1 0.044 0.247 0.624 1.0 O O35 1 0.390 0.229 0.607 1.0 O O36 1 0.838 0.255 0.348 1.0 O O37 1 0.198 0.249 0.377 1.0 O O38 1 0.456 0.247 0.124 1.0 O O39 1 0.110 0.229 0.107 1.0 [/CIF]

Cr2PO5

C2/c

monoclinic

Cr2PO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom.

Cr2PO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. Both Cr(1)-O(1) bond lengths are 2.10 Å. Both Cr(1)-O(2) bond lengths are 2.07 Å. Both Cr(1)-O(3) bond lengths are 2.40 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. Both Cr(2)-O(1) bond lengths are 2.03 Å. Both Cr(2)-O(2) bond lengths are 2.04 Å. Both Cr(2)-O(3) bond lengths are 2.03 Å. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. Both P(1)-O(2) bond lengths are 1.56 Å. Both P(1)-O(3) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom.

[CIF] data_Cr2PO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.529 _cell_length_b 5.529 _cell_length_c 7.146 _cell_angle_alpha 110.341 _cell_angle_beta 110.351 _cell_angle_gamma 94.036 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2PO5 _chemical_formula_sum 'Cr4 P2 O10' _cell_volume 187.454 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.500 0.500 1.000 1.0 Cr Cr1 1 0.000 0.500 0.500 1.0 Cr Cr2 1 0.500 0.500 0.500 1.0 Cr Cr3 1 0.500 0.000 1.000 1.0 P P4 1 0.897 0.103 0.750 1.0 P P5 1 0.103 0.897 0.250 1.0 O O6 1 0.638 0.363 0.250 1.0 O O7 1 0.363 0.637 0.750 1.0 O O8 1 0.201 0.174 0.887 1.0 O O9 1 0.826 0.799 0.613 1.0 O O10 1 0.175 0.201 0.387 1.0 O O11 1 0.799 0.826 0.113 1.0 O O12 1 0.727 0.161 0.885 1.0 O O13 1 0.839 0.273 0.615 1.0 O O14 1 0.161 0.727 0.384 1.0 O O15 1 0.273 0.839 0.115 1.0 [/CIF]

AgClO4

F-43m

cubic

AgClO4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four 7440-22-4 atoms and four hypochlorous acid;trihydrate molecules.

AgClO4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four 7440-22-4 atoms and four hypochlorous acid;trihydrate molecules.

[CIF] data_AgClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.193 _cell_length_b 5.193 _cell_length_c 5.193 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgClO4 _chemical_formula_sum 'Ag1 Cl1 O4' _cell_volume 99.018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.500 0.500 0.500 1.0 Cl Cl1 1 0.000 0.000 0.000 1.0 O O2 1 0.115 0.115 0.654 1.0 O O3 1 0.115 0.115 0.115 1.0 O O4 1 0.115 0.654 0.115 1.0 O O5 1 0.654 0.115 0.115 1.0 [/CIF]

Yb2AgZn

Fm-3m

cubic

Yb2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Zn(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms.

Yb2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. Yb(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent Zn(1) atoms. All Yb(1)-Ag(1) bond lengths are 3.08 Å. All Yb(1)-Zn(1) bond lengths are 3.08 Å. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to eight equivalent Yb(1) atoms.

[CIF] data_Yb2ZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.037 _cell_length_b 5.037 _cell_length_c 5.037 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2ZnAg _chemical_formula_sum 'Yb2 Zn1 Ag1' _cell_volume 90.371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.250 0.250 0.250 1.0 Yb Yb1 1 0.750 0.750 0.750 1.0 Zn Zn2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 [/CIF]

Rb4CO4

I-42m

tetragonal

Rb4CO4 crystallizes in the tetragonal I-42m space group. Rb(1) is bonded in a 5-coordinate geometry to five equivalent O(1) atoms. C(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a single-bond geometry to five equivalent Rb(1) and one C(1) atom.

Rb4CO4 crystallizes in the tetragonal I-42m space group. Rb(1) is bonded in a 5-coordinate geometry to five equivalent O(1) atoms. There are a spread of Rb(1)-O(1) bond distances ranging from 2.73-3.03 Å. C(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. All C(1)-O(1) bond lengths are 1.45 Å. O(1) is bonded in a single-bond geometry to five equivalent Rb(1) and one C(1) atom.

[CIF] data_Rb4CO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.912 _cell_length_b 6.912 _cell_length_c 6.912 _cell_angle_alpha 99.455 _cell_angle_beta 99.455 _cell_angle_gamma 132.179 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4CO4 _chemical_formula_sum 'Rb4 C1 O4' _cell_volume 223.732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.171 0.518 0.000 1.0 Rb Rb1 1 0.482 0.482 0.653 1.0 Rb Rb2 1 0.518 0.171 0.000 1.0 Rb Rb3 1 0.829 0.829 0.347 1.0 C C4 1 0.000 0.000 0.000 1.0 O O5 1 0.240 0.240 0.189 1.0 O O6 1 0.949 0.760 0.000 1.0 O O7 1 0.051 0.051 0.811 1.0 O O8 1 0.760 0.949 0.000 1.0 [/CIF]

EuLaZn2

Fm-3m

cubic

EuLaZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. La(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. Zn(1) is bonded in a body-centered cubic geometry to four equivalent Eu(1) and four equivalent La(1) atoms.

EuLaZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Eu(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. All Eu(1)-Zn(1) bond lengths are 3.24 Å. La(1) is bonded in a body-centered cubic geometry to eight equivalent Zn(1) atoms. All La(1)-Zn(1) bond lengths are 3.24 Å. Zn(1) is bonded in a body-centered cubic geometry to four equivalent Eu(1) and four equivalent La(1) atoms.

[CIF] data_LaEuZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.294 _cell_length_b 5.294 _cell_length_c 5.294 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaEuZn2 _chemical_formula_sum 'La1 Eu1 Zn2' _cell_volume 104.925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.500 0.500 1.0 Eu Eu1 1 0.000 0.000 0.000 1.0 Zn Zn2 1 0.750 0.750 0.750 1.0 Zn Zn3 1 0.250 0.250 0.250 1.0 [/CIF]

Co2Mn3O8

Pmn2_1

orthorhombic

Co2Mn3O8 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-48°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. In the second Co site, Co(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Co(1) atom. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Co(1), and one Co(2) atom to form OMn2Co2 tetrahedra that share a cornercorner with one O(2)Mn2Co2 tetrahedra, a cornercorner with one O(4)Mn3Co tetrahedra, an edgeedge with one O(2)Mn2Co2 tetrahedra, and an edgeedge with one O(4)Mn3Co tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OMn3Co tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Co(2) atom.

Co2Mn3O8 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Mn(1)-O(1) bond length is 1.87 Å. The Mn(1)-O(2) bond length is 1.96 Å. The Mn(1)-O(3) bond length is 1.85 Å. The Mn(1)-O(4) bond length is 1.98 Å. The Mn(1)-O(5) bond length is 1.95 Å. The Mn(1)-O(6) bond length is 1.85 Å. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-48°. The Mn(2)-O(4) bond length is 1.93 Å. The Mn(2)-O(5) bond length is 1.90 Å. Both Mn(2)-O(1) bond lengths are 1.89 Å. Both Mn(2)-O(2) bond lengths are 1.95 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. The Co(1)-O(3) bond length is 2.04 Å. The Co(1)-O(5) bond length is 2.29 Å. Both Co(1)-O(1) bond lengths are 1.94 Å. Both Co(1)-O(2) bond lengths are 1.97 Å. In the second Co site, Co(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. The Co(2)-O(4) bond length is 1.93 Å. The Co(2)-O(6) bond length is 1.90 Å. Both Co(2)-O(2) bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Co(1) atom. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Co(1), and one Co(2) atom to form OMn2Co2 tetrahedra that share a cornercorner with one O(2)Mn2Co2 tetrahedra, a cornercorner with one O(4)Mn3Co tetrahedra, an edgeedge with one O(2)Mn2Co2 tetrahedra, and an edgeedge with one O(4)Mn3Co tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Co(1) atom. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OMn3Co tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Co(2) atom.

[CIF] data_Mn3(CoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.928 _cell_length_b 5.713 _cell_length_c 9.073 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3(CoO4)2 _chemical_formula_sum 'Mn6 Co4 O16' _cell_volume 255.438 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.148 0.760 0.001 1.0 Mn Mn1 1 0.852 0.740 0.501 1.0 Mn Mn2 1 0.852 0.260 0.501 1.0 Mn Mn3 1 0.148 0.240 0.001 1.0 Mn Mn4 1 0.660 0.500 0.999 1.0 Mn Mn5 1 0.340 0.000 0.499 1.0 Co Co6 1 0.669 0.000 0.221 1.0 Co Co7 1 0.331 0.500 0.721 1.0 Co Co8 1 0.348 0.500 0.321 1.0 Co Co9 1 0.652 0.000 0.821 1.0 O O10 1 0.823 0.254 0.108 1.0 O O11 1 0.177 0.246 0.608 1.0 O O12 1 0.177 0.754 0.608 1.0 O O13 1 0.823 0.746 0.108 1.0 O O14 1 0.536 0.218 0.372 1.0 O O15 1 0.464 0.282 0.872 1.0 O O16 1 0.464 0.718 0.872 1.0 O O17 1 0.536 0.782 0.372 1.0 O O18 1 0.314 0.000 0.105 1.0 O O19 1 0.686 0.500 0.605 1.0 O O20 1 0.324 0.500 0.109 1.0 O O21 1 0.676 0.000 0.609 1.0 O O22 1 0.011 0.000 0.391 1.0 O O23 1 0.989 0.500 0.891 1.0 O O24 1 0.981 0.500 0.384 1.0 O O25 1 0.019 0.000 0.884 1.0 [/CIF]

Au3Sn

P6_3/mmc

hexagonal

Au3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Au(1) is bonded to eight equivalent Au(1) and four equivalent Sn(1) atoms to form distorted AuSn4Au8 cuboctahedra that share corners with four equivalent Sn(1)Au12 cuboctahedra, corners with fourteen equivalent Au(1)Sn4Au8 cuboctahedra, edges with six equivalent Sn(1)Au12 cuboctahedra, edges with twelve equivalent Au(1)Sn4Au8 cuboctahedra, faces with four equivalent Sn(1)Au12 cuboctahedra, and faces with sixteen equivalent Au(1)Sn4Au8 cuboctahedra. Sn(1) is bonded to twelve equivalent Au(1) atoms to form SnAu12 cuboctahedra that share corners with six equivalent Sn(1)Au12 cuboctahedra, corners with twelve equivalent Au(1)Sn4Au8 cuboctahedra, edges with eighteen equivalent Au(1)Sn4Au8 cuboctahedra, faces with eight equivalent Sn(1)Au12 cuboctahedra, and faces with twelve equivalent Au(1)Sn4Au8 cuboctahedra.

Au3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Au(1) is bonded to eight equivalent Au(1) and four equivalent Sn(1) atoms to form distorted AuSn4Au8 cuboctahedra that share corners with four equivalent Sn(1)Au12 cuboctahedra, corners with fourteen equivalent Au(1)Sn4Au8 cuboctahedra, edges with six equivalent Sn(1)Au12 cuboctahedra, edges with twelve equivalent Au(1)Sn4Au8 cuboctahedra, faces with four equivalent Sn(1)Au12 cuboctahedra, and faces with sixteen equivalent Au(1)Sn4Au8 cuboctahedra. There are a spread of Au(1)-Au(1) bond distances ranging from 2.91-3.07 Å. There are two shorter (2.93 Å) and two longer (3.09 Å) Au(1)-Sn(1) bond lengths. Sn(1) is bonded to twelve equivalent Au(1) atoms to form SnAu12 cuboctahedra that share corners with six equivalent Sn(1)Au12 cuboctahedra, corners with twelve equivalent Au(1)Sn4Au8 cuboctahedra, edges with eighteen equivalent Au(1)Sn4Au8 cuboctahedra, faces with eight equivalent Sn(1)Au12 cuboctahedra, and faces with twelve equivalent Au(1)Sn4Au8 cuboctahedra.

[CIF] data_SnAu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.865 _cell_length_b 5.865 _cell_length_c 5.143 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnAu3 _chemical_formula_sum 'Sn2 Au6' _cell_volume 153.193 _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 Sn Sn0 1 0.333 0.667 0.750 1.0 Sn Sn1 1 0.667 0.333 0.250 1.0 Au Au2 1 0.165 0.330 0.250 1.0 Au Au3 1 0.670 0.835 0.250 1.0 Au Au4 1 0.165 0.835 0.250 1.0 Au Au5 1 0.835 0.670 0.750 1.0 Au Au6 1 0.330 0.165 0.750 1.0 Au Au7 1 0.835 0.165 0.750 1.0 [/CIF]

Br

Fm-3m

cubic

Br is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hydrogen bromide atoms. Br(1) is bonded in a 12-coordinate geometry to atoms.

Br is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hydrogen bromide atoms. Br(1) is bonded in a 12-coordinate geometry to atoms.

[CIF] data_Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.318 _cell_length_b 3.318 _cell_length_c 3.318 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Br _chemical_formula_sum Br1 _cell_volume 25.826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.000 0.000 0.000 1.0 [/CIF]

Ba4Zr3S10

I4/mmm

tetragonal

Ba4Zr3S10 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(4) atoms to form BaS12 cuboctahedra that share corners with eight equivalent Ba(1)S12 cuboctahedra, faces with five equivalent Ba(1)S12 cuboctahedra, faces with four equivalent Zr(1)S6 octahedra, and faces with four equivalent Zr(2)S6 octahedra. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(2)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra, and faces with eight equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to one S(3), one S(4), and four equivalent S(1) atoms to form ZrS6 octahedra that share a cornercorner with one Zr(1)S6 octahedra, corners with four equivalent Zr(2)S6 octahedra, and faces with four equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(2) atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent S(1)Ba4Zr2 octahedra, corners with six equivalent S(2)Ba4Zr2 octahedra, corners with six equivalent S(3)Ba5Zr octahedra, an edgeedge with one S(2)Ba4Zr2 octahedra, edges with two equivalent S(1)Ba4Zr2 octahedra, faces with two equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. In the second S site, S(2) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to five equivalent Ba(2) and one Zr(2) atom to form distorted SBa5Zr octahedra that share corners with four equivalent S(3)Ba5Zr octahedra, corners with twelve equivalent S(1)Ba4Zr2 octahedra, edges with eight equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 15-52°. In the fourth S site, S(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Zr(2) atom.

Ba4Zr3S10 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(4) atoms to form BaS12 cuboctahedra that share corners with eight equivalent Ba(1)S12 cuboctahedra, faces with five equivalent Ba(1)S12 cuboctahedra, faces with four equivalent Zr(1)S6 octahedra, and faces with four equivalent Zr(2)S6 octahedra. All Ba(1)-S(1) bond lengths are 3.62 Å. All Ba(1)-S(2) bond lengths are 3.50 Å. All Ba(1)-S(4) bond lengths are 3.57 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(3) atoms. All Ba(2)-S(1) bond lengths are 3.33 Å. There is one shorter (3.13 Å) and four longer (3.60 Å) Ba(2)-S(3) bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(2)S6 octahedra, corners with four equivalent Zr(1)S6 octahedra, and faces with eight equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-S(4) bond lengths are 2.53 Å. All Zr(1)-S(2) bond lengths are 2.52 Å. In the second Zr site, Zr(2) is bonded to one S(3), one S(4), and four equivalent S(1) atoms to form ZrS6 octahedra that share a cornercorner with one Zr(1)S6 octahedra, corners with four equivalent Zr(2)S6 octahedra, and faces with four equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Zr(2)-S(3) bond length is 2.51 Å. The Zr(2)-S(4) bond length is 2.61 Å. All Zr(2)-S(1) bond lengths are 2.53 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Zr(2) atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent S(1)Ba4Zr2 octahedra, corners with six equivalent S(2)Ba4Zr2 octahedra, corners with six equivalent S(3)Ba5Zr octahedra, an edgeedge with one S(2)Ba4Zr2 octahedra, edges with two equivalent S(1)Ba4Zr2 octahedra, faces with two equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. In the second S site, S(2) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third S site, S(3) is bonded to five equivalent Ba(2) and one Zr(2) atom to form distorted SBa5Zr octahedra that share corners with four equivalent S(3)Ba5Zr octahedra, corners with twelve equivalent S(1)Ba4Zr2 octahedra, edges with eight equivalent S(3)Ba5Zr octahedra, and faces with four equivalent S(1)Ba4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 15-52°. In the fourth S site, S(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Zr(1), and one Zr(2) atom.

[CIF] data_Ba4Zr3S10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.314 _cell_length_b 18.314 _cell_length_c 18.314 _cell_angle_alpha 164.154 _cell_angle_beta 164.154 _cell_angle_gamma 22.482 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Zr3S10 _chemical_formula_sum 'Ba4 Zr3 S10' _cell_volume 457.899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.433 0.433 0.000 1.0 Ba Ba1 1 0.567 0.567 0.000 1.0 Ba Ba2 1 0.300 0.300 0.000 1.0 Ba Ba3 1 0.700 0.700 0.000 1.0 Zr Zr4 1 0.000 0.000 0.000 1.0 Zr Zr5 1 0.857 0.857 0.000 1.0 Zr Zr6 1 0.143 0.143 0.000 1.0 S S7 1 0.361 0.861 0.500 1.0 S S8 1 0.139 0.639 0.500 1.0 S S9 1 0.639 0.139 0.500 1.0 S S10 1 0.861 0.361 0.500 1.0 S S11 1 0.500 0.000 0.500 1.0 S S12 1 0.000 0.500 0.500 1.0 S S13 1 0.213 0.213 0.000 1.0 S S14 1 0.930 0.930 0.000 1.0 S S15 1 0.070 0.070 0.000 1.0 S S16 1 0.787 0.787 0.000 1.0 [/CIF]

Mg14LaZr

P-6m2

hexagonal

Mg14LaZr crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent La(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Zr2 cuboctahedra; corners with eight Mg(2,2)La2Mg10 cuboctahedra; edges with two equivalent Zr(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent Mg(2)La2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Zr(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10Zr2 cuboctahedra; and faces with ten equivalent Mg(3)LaMg10Zr cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four equivalent Mg(3); and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Zr(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)La2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with two equivalent La(1)Mg12 cuboctahedra; edges with four Mg(2,2)La2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent Mg(1)Mg10Zr2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent La(1)Mg12 cuboctahedra; faces with four Mg(2,2)La2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LaMg10Zr cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Zr(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with two equivalent La(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)LaMg10Zr cuboctahedra, faces with two equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)La2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)LaMg10Zr cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one La(1); and one Zr(1) atom to form distorted MgLaMg10Zr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)LaMg10Zr cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent La(1)Mg12 cuboctahedra; edges with two equivalent Zr(1)Mg12 cuboctahedra; edges with four Mg(2,2)La2Mg10 cuboctahedra; edges with four equivalent Mg(3)LaMg10Zr cuboctahedra; edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra; a faceface with one La(1)Mg12 cuboctahedra; a faceface with one Zr(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)La2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10Zr2 cuboctahedra; and faces with six equivalent Mg(3)LaMg10Zr cuboctahedra. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)LaMg10Zr cuboctahedra; edges with six Mg(2,2)La2Mg10 cuboctahedra; edges with six equivalent Mg(3)LaMg10Zr cuboctahedra; edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(2,2)La2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg10Zr2 cuboctahedra; faces with three equivalent La(1)Mg12 cuboctahedra; faces with three equivalent Zr(1)Mg12 cuboctahedra; and faces with six equivalent Mg(3)LaMg10Zr cuboctahedra. La(1) is bonded to six Mg(2,2) and six equivalent Mg(3) atoms to form LaMg12 cuboctahedra that share corners with six equivalent La(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with six Mg(2,2)La2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent Zr(1)Mg12 cuboctahedra; faces with six Mg(2,2)La2Mg10 cuboctahedra; faces with six equivalent Mg(3)LaMg10Zr cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)La2Mg10 cuboctahedra; edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with twelve equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent La(1)Mg12 cuboctahedra; faces with six equivalent Mg(3)LaMg10Zr cuboctahedra; faces with six equivalent Mg(1)Mg10Zr2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

Mg14LaZr crystallizes in the hexagonal P-6m2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent La(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Zr2 cuboctahedra; corners with eight Mg(2,2)La2Mg10 cuboctahedra; edges with two equivalent Zr(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent Mg(2)La2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Zr(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10Zr2 cuboctahedra; and faces with ten equivalent Mg(3)LaMg10Zr cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.22 Å. There are two shorter (3.29 Å) and two longer (3.33 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.12 Å. Both Mg(1)-Zr(1) bond lengths are 3.31 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four equivalent Mg(3); and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Zr(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)La2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with two equivalent La(1)Mg12 cuboctahedra; edges with four Mg(2,2)La2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent Mg(1)Mg10Zr2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent La(1)Mg12 cuboctahedra; faces with four Mg(2,2)La2Mg10 cuboctahedra; and faces with ten equivalent Mg(3)LaMg10Zr cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.19 Å. There are two shorter (3.24 Å) and two longer (3.38 Å) Mg(2)-Mg(2,2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.23 Å. Both Mg(2)-La(1) bond lengths are 3.31 Å. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Zr(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Mg10Zr2 cuboctahedra, edges with two equivalent La(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, edges with eight equivalent Mg(3)LaMg10Zr cuboctahedra, faces with two equivalent Mg(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)La2Mg10 cuboctahedra, and faces with ten equivalent Mg(3)LaMg10Zr cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.19 Å. All Mg(2)-Mg(3) bond lengths are 3.23 Å. Both Mg(2)-La(1) bond lengths are 3.31 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one La(1); and one Zr(1) atom to form distorted MgLaMg10Zr cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen equivalent Mg(3)LaMg10Zr cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent La(1)Mg12 cuboctahedra; edges with two equivalent Zr(1)Mg12 cuboctahedra; edges with four Mg(2,2)La2Mg10 cuboctahedra; edges with four equivalent Mg(3)LaMg10Zr cuboctahedra; edges with four equivalent Mg(1)Mg10Zr2 cuboctahedra; a faceface with one La(1)Mg12 cuboctahedra; a faceface with one Zr(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)La2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10Zr2 cuboctahedra; and faces with six equivalent Mg(3)LaMg10Zr cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.31 Å. There are two shorter (3.27 Å) and two longer (3.34 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-La(1) bond length is 3.26 Å. The Mg(3)-Zr(1) bond length is 3.14 Å. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve equivalent Mg(3)LaMg10Zr cuboctahedra; edges with six Mg(2,2)La2Mg10 cuboctahedra; edges with six equivalent Mg(3)LaMg10Zr cuboctahedra; edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(2,2)La2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg10Zr2 cuboctahedra; faces with three equivalent La(1)Mg12 cuboctahedra; faces with three equivalent Zr(1)Mg12 cuboctahedra; and faces with six equivalent Mg(3)LaMg10Zr cuboctahedra. La(1) is bonded to six Mg(2,2) and six equivalent Mg(3) atoms to form LaMg12 cuboctahedra that share corners with six equivalent La(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with six Mg(2,2)La2Mg10 cuboctahedra; edges with twelve equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent Zr(1)Mg12 cuboctahedra; faces with six Mg(2,2)La2Mg10 cuboctahedra; faces with six equivalent Mg(3)LaMg10Zr cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)La2Mg10 cuboctahedra; edges with six equivalent Mg(1)Mg10Zr2 cuboctahedra; edges with twelve equivalent Mg(3)LaMg10Zr cuboctahedra; faces with two equivalent La(1)Mg12 cuboctahedra; faces with six equivalent Mg(3)LaMg10Zr cuboctahedra; faces with six equivalent Mg(1)Mg10Zr2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.

[CIF] data_LaMg14Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.616 _cell_length_b 6.616 _cell_length_c 10.207 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg14Zr _chemical_formula_sum 'La1 Mg14 Zr1' _cell_volume 386.939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.167 0.333 0.625 1.0 Mg Mg1 1 0.169 0.834 0.125 1.0 Mg Mg2 1 0.174 0.837 0.625 1.0 Mg Mg3 1 0.666 0.331 0.125 1.0 Mg Mg4 1 0.663 0.326 0.625 1.0 Mg Mg5 1 0.666 0.834 0.125 1.0 Mg Mg6 1 0.663 0.837 0.625 1.0 Mg Mg7 1 0.335 0.165 0.368 1.0 Mg Mg8 1 0.335 0.165 0.882 1.0 Mg Mg9 1 0.335 0.670 0.368 1.0 Mg Mg10 1 0.335 0.670 0.882 1.0 Mg Mg11 1 0.830 0.165 0.368 1.0 Mg Mg12 1 0.830 0.165 0.882 1.0 Mg Mg13 1 0.833 0.667 0.377 1.0 Mg Mg14 1 0.833 0.667 0.873 1.0 Zr Zr15 1 0.167 0.333 0.125 1.0 [/CIF]

MnO8(N3O4)2

P2_1/c

monoclinic

MnO8(N3O4)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dinitramide molecules and two MnO8 clusters. In each MnO8 cluster, Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one O(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one O(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Mn(1) and one O(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(2) atom.

MnO8(N3O4)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dinitramide molecules and two MnO8 clusters. In each MnO8 cluster, Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mn(1)-O(1) bond lengths are 1.98 Å. Both Mn(1)-O(2) bond lengths are 2.39 Å. Both Mn(1)-O(3) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one O(3) atom. The O(1)-O(3) bond length is 1.33 Å. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one O(4) atom. The O(2)-O(4) bond length is 1.23 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Mn(1) and one O(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(2) atom.

[CIF] data_Mn(N3O8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.835 _cell_length_b 9.156 _cell_length_c 13.357 _cell_angle_alpha 64.602 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(N3O8)2 _chemical_formula_sum 'Mn2 N12 O32' _cell_volume 755.066 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.500 0.000 0.500 1.0 N N2 1 0.727 0.397 0.895 1.0 N N3 1 0.773 0.397 0.395 1.0 N N4 1 0.273 0.603 0.105 1.0 N N5 1 0.227 0.603 0.605 1.0 N N6 1 0.531 0.374 0.909 1.0 N N7 1 0.969 0.374 0.409 1.0 N N8 1 0.469 0.626 0.091 1.0 N N9 1 0.031 0.626 0.591 1.0 N N10 1 0.784 0.556 0.852 1.0 N N11 1 0.716 0.556 0.352 1.0 N N12 1 0.216 0.444 0.148 1.0 N N13 1 0.284 0.444 0.648 1.0 O O14 1 0.969 0.173 0.049 1.0 O O15 1 0.531 0.173 0.549 1.0 O O16 1 0.031 0.827 0.951 1.0 O O17 1 0.469 0.827 0.451 1.0 O O18 1 0.196 0.895 0.163 1.0 O O19 1 0.304 0.895 0.663 1.0 O O20 1 0.804 0.105 0.837 1.0 O O21 1 0.696 0.105 0.337 1.0 O O22 1 0.824 0.068 0.089 1.0 O O23 1 0.676 0.068 0.589 1.0 O O24 1 0.176 0.932 0.911 1.0 O O25 1 0.324 0.932 0.411 1.0 O O26 1 0.314 0.979 0.185 1.0 O O27 1 0.186 0.979 0.685 1.0 O O28 1 0.686 0.021 0.815 1.0 O O29 1 0.814 0.021 0.315 1.0 O O30 1 0.479 0.229 0.949 1.0 O O31 1 0.021 0.229 0.449 1.0 O O32 1 0.521 0.771 0.051 1.0 O O33 1 0.979 0.771 0.551 1.0 O O34 1 0.405 0.484 0.885 1.0 O O35 1 0.095 0.484 0.385 1.0 O O36 1 0.595 0.516 0.115 1.0 O O37 1 0.905 0.516 0.615 1.0 O O38 1 0.964 0.579 0.847 1.0 O O39 1 0.536 0.579 0.347 1.0 O O40 1 0.036 0.421 0.153 1.0 O O41 1 0.464 0.421 0.653 1.0 O O42 1 0.667 0.674 0.818 1.0 O O43 1 0.833 0.674 0.318 1.0 O O44 1 0.333 0.326 0.182 1.0 O O45 1 0.167 0.326 0.682 1.0 [/CIF]

Li9Mn2Co5O16

P2/m

monoclinic

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Li site, Li(3) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Li site, Li(4) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the fifth Li site, Li(5) is bonded to one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the sixth Li site, Li(6) is bonded to two equivalent O(8) and four equivalent O(5) atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent O(8) atoms. In the second Co site, Co(2) is bonded to one O(1), one O(6), two equivalent O(4), 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 three equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the third Co site, Co(3) is bonded to two equivalent O(7) and four equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(5)Li5Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(5)Li5Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), two equivalent Mn(1), and one Co(1) atom to form distorted OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(5)Li5Co octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(3), two equivalent Li(6), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(5)Li5Co octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(5)Li5Co octahedra, and edges with four equivalent O(8)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(4), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, edges with three equivalent O(6)Li3Co3 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(5), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li5Co octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eighth O site, O(8) is bonded to one Li(4), one Li(6), two equivalent Li(5), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-19°.

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Li(1)-O(1) bond lengths are 2.12 Å. All Li(1)-O(3) bond lengths are 2.15 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Li(2)-O(2) bond lengths are 2.08 Å. All Li(2)-O(4) bond lengths are 2.15 Å. In the third Li site, Li(3) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Li(3)-O(3) bond length is 2.28 Å. The Li(3)-O(7) bond length is 2.13 Å. Both Li(3)-O(1) bond lengths are 2.27 Å. Both Li(3)-O(5) bond lengths are 1.98 Å. In the fourth Li site, Li(4) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Li(4)-O(4) bond length is 2.33 Å. The Li(4)-O(8) bond length is 1.98 Å. Both Li(4)-O(2) bond lengths are 2.22 Å. Both Li(4)-O(6) bond lengths are 2.13 Å. In the fifth Li site, Li(5) is bonded to one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. The Li(5)-O(5) bond length is 2.08 Å. The Li(5)-O(6) bond length is 2.26 Å. Both Li(5)-O(7) bond lengths are 2.23 Å. Both Li(5)-O(8) bond lengths are 2.10 Å. In the sixth Li site, Li(6) is bonded to two equivalent O(8) and four equivalent O(5) atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Li(6)-O(8) bond lengths are 2.13 Å. All Li(6)-O(5) bond lengths are 2.13 Å. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Mn(1)-O(3) bond length is 1.89 Å. The Mn(1)-O(4) bond length is 2.00 Å. Both Mn(1)-O(1) bond lengths are 1.98 Å. Both Mn(1)-O(2) bond lengths are 1.95 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent O(8) atoms. The Co(1)-O(2) bond length is 2.37 Å. The Co(1)-O(5) bond length is 1.79 Å. Both Co(1)-O(3) bond lengths are 2.12 Å. Both Co(1)-O(8) bond lengths are 1.97 Å. In the second Co site, Co(2) is bonded to one O(1), one O(6), two equivalent O(4), 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 three equivalent Li(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. The Co(2)-O(1) bond length is 2.13 Å. The Co(2)-O(6) bond length is 2.02 Å. Both Co(2)-O(4) bond lengths are 2.04 Å. Both Co(2)-O(7) bond lengths are 1.97 Å. In the third Co site, Co(3) is bonded to two equivalent O(7) and four equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Co(3)-O(7) bond lengths are 2.08 Å. All Co(3)-O(6) bond lengths are 2.02 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Mn(1), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(5)Li5Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(5)Li5Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), two equivalent Mn(1), and one Co(1) atom to form distorted OLi3Mn2Co octahedra that share a cornercorner with one O(2)Li3Mn2Co octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with four equivalent O(4)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(4)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(5)Li5Co octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(1)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Co(2) atoms to form OLi3MnCo2 octahedra that share a cornercorner with one O(3)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(4)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Li(3), two equivalent Li(6), and one Co(1) atom to form OLi5Co octahedra that share a cornercorner with one O(6)Li3Co3 octahedra, a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(5)Li5Co octahedra, an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with three equivalent O(5)Li5Co octahedra, and edges with four equivalent O(8)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(4), one Co(2), and two equivalent Co(3) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(1)Li3Mn2Co octahedra, a cornercorner with one O(5)Li5Co octahedra, corners with two equivalent O(6)Li3Co3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li4Co2 octahedra, edges with three equivalent O(6)Li3Co3 octahedra, and edges with four equivalent O(7)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Li(5), one Co(3), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Co3 octahedra, a cornercorner with one O(3)Li3MnCo2 octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li4Co2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li4Co2 octahedra, edges with two equivalent O(7)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn2Co octahedra, edges with two equivalent O(5)Li5Co octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eighth O site, O(8) is bonded to one Li(4), one Li(6), two equivalent Li(5), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share a cornercorner with one O(4)Li3MnCo2 octahedra, a cornercorner with one O(8)Li4Co2 octahedra, corners with two equivalent O(7)Li3Co3 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, an edgeedge with one O(7)Li3Co3 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(8)Li4Co2 octahedra, and edges with four equivalent O(5)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-19°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.918 _cell_length_b 9.781 _cell_length_c 10.334 _cell_angle_alpha 79.727 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 290.184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.000 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.000 0.743 0.122 1.0 Li Li3 1 0.000 0.742 0.632 1.0 Li Li4 1 0.500 0.501 0.238 1.0 Li Li5 1 0.500 0.499 0.762 1.0 Li Li6 1 0.000 0.257 0.878 1.0 Li Li7 1 0.000 0.258 0.368 1.0 Li Li8 1 0.000 0.500 0.000 1.0 Mn Mn9 1 0.000 0.995 0.751 1.0 Mn Mn10 1 0.000 0.005 0.249 1.0 Co Co11 1 0.500 0.729 0.892 1.0 Co Co12 1 0.500 0.746 0.377 1.0 Co Co13 1 0.000 0.500 0.500 1.0 Co Co14 1 0.500 0.271 0.108 1.0 Co Co15 1 0.500 0.254 0.623 1.0 O O16 1 0.500 0.110 0.804 1.0 O O17 1 0.500 0.110 0.308 1.0 O O18 1 0.000 0.879 0.918 1.0 O O19 1 0.000 0.875 0.422 1.0 O O20 1 0.500 0.635 0.058 1.0 O O21 1 0.500 0.620 0.554 1.0 O O22 1 0.000 0.365 0.680 1.0 O O23 1 0.000 0.365 0.186 1.0 O O24 1 0.500 0.890 0.196 1.0 O O25 1 0.500 0.890 0.692 1.0 O O26 1 0.000 0.635 0.320 1.0 O O27 1 0.000 0.635 0.814 1.0 O O28 1 0.500 0.380 0.446 1.0 O O29 1 0.500 0.365 0.942 1.0 O O30 1 0.000 0.121 0.082 1.0 O O31 1 0.000 0.125 0.578 1.0 [/CIF]

Co4NiSb12

Im-3

cubic

Co4NiSb12 crystallizes in the cubic Im-3 space group. Co(1) is bonded to six equivalent Sb(1) atoms to form CoSb6 octahedra that share corners with six equivalent Co(1)Sb6 octahedra and faces with two equivalent Ni(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. Ni(1) is bonded to twelve equivalent Sb(1) atoms to form NiSb12 cuboctahedra that share faces with eight equivalent Co(1)Sb6 octahedra. Sb(1) is bonded in a 2-coordinate geometry to two equivalent Co(1) and one Ni(1) atom.

Co4NiSb12 crystallizes in the cubic Im-3 space group. Co(1) is bonded to six equivalent Sb(1) atoms to form CoSb6 octahedra that share corners with six equivalent Co(1)Sb6 octahedra and faces with two equivalent Ni(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. All Co(1)-Sb(1) bond lengths are 2.51 Å. Ni(1) is bonded to twelve equivalent Sb(1) atoms to form NiSb12 cuboctahedra that share faces with eight equivalent Co(1)Sb6 octahedra. All Ni(1)-Sb(1) bond lengths are 3.27 Å. Sb(1) is bonded in a 2-coordinate geometry to two equivalent Co(1) and one Ni(1) atom.

[CIF] data_Co4NiSb12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.873 _cell_length_b 7.873 _cell_length_c 7.873 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co4NiSb12 _chemical_formula_sum 'Co4 Ni1 Sb12' _cell_volume 375.705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.000 0.000 0.500 1.0 Co Co1 1 0.500 0.000 0.000 1.0 Co Co2 1 0.000 0.500 0.000 1.0 Co Co3 1 0.500 0.500 0.500 1.0 Ni Ni4 1 0.000 0.000 0.000 1.0 Sb Sb5 1 0.158 0.835 0.677 1.0 Sb Sb6 1 0.842 0.165 0.323 1.0 Sb Sb7 1 0.842 0.518 0.677 1.0 Sb Sb8 1 0.158 0.482 0.323 1.0 Sb Sb9 1 0.835 0.677 0.158 1.0 Sb Sb10 1 0.165 0.323 0.842 1.0 Sb Sb11 1 0.518 0.677 0.842 1.0 Sb Sb12 1 0.482 0.323 0.158 1.0 Sb Sb13 1 0.677 0.158 0.835 1.0 Sb Sb14 1 0.323 0.842 0.165 1.0 Sb Sb15 1 0.677 0.842 0.518 1.0 Sb Sb16 1 0.323 0.158 0.482 1.0 [/CIF]

TbC2

I4/mmm

tetragonal

TbC2 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a distorted q4 geometry to ten equivalent C(1) atoms. C(1) is bonded in a 6-coordinate geometry to five equivalent Tb(1) and one C(1) atom.

TbC2 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a distorted q4 geometry to ten equivalent C(1) atoms. There are two shorter (2.46 Å) and eight longer (2.68 Å) Tb(1)-C(1) bond lengths. C(1) is bonded in a 6-coordinate geometry to five equivalent Tb(1) and one C(1) atom. The C(1)-C(1) bond length is 1.29 Å.

[CIF] data_TbC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.682 _cell_length_b 3.682 _cell_length_c 4.057 _cell_angle_alpha 116.987 _cell_angle_beta 116.987 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbC2 _chemical_formula_sum 'Tb1 C2' _cell_volume 42.188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.000 0.000 0.000 1.0 C C1 1 0.604 0.604 0.208 1.0 C C2 1 0.396 0.396 0.792 1.0 [/CIF]

Li5Fe8(BO3)8

P1

triclinic

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(21), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(5)O5 trigonal bipyramids, a cornercorner with one Li(2)O4 trigonal pyramid, and an edgeedge with one Fe(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 trigonal pyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Fe(2)O5 trigonal bipyramid, a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Fe(3)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(13), one O(17), one O(20), and one O(4) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Fe(6)O5 trigonal bipyramid, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, and an edgeedge with one Fe(1)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(14), one O(18), one O(23), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O5 trigonal bipyramid, a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, and an edgeedge with one Fe(6)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Fe(4)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Fe(7)O5 trigonal bipyramid, an edgeedge with one Fe(8)O5 trigonal bipyramid, and an edgeedge with one Li(2)O4 trigonal pyramid. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Fe(5)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(2), one Fe(4), and one B(7) atom to form distorted corner-sharing OLiFe2B trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Li(5), one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(5), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted tetrahedral geometry to one Li(4), one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(6), and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(8), and one B(1) atom.

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(21), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Fe(1)O5 trigonal bipyramid, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(5)O5 trigonal bipyramids, a cornercorner with one Li(2)O4 trigonal pyramid, and an edgeedge with one Fe(3)O5 trigonal bipyramid. The Li(1)-O(12) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.09 Å. The Li(1)-O(21) bond length is 2.05 Å. The Li(1)-O(7) bond length is 1.95 Å. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form LiO4 trigonal pyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Fe(2)O5 trigonal bipyramid, a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Li(2)-O(1) bond length is 1.97 Å. The Li(2)-O(16) bond length is 1.99 Å. The Li(2)-O(5) bond length is 1.93 Å. The Li(2)-O(7) bond length is 2.07 Å. In the third Li site, Li(3) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Fe(3)O5 trigonal bipyramid, a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids, and an edgeedge with one Fe(2)O5 trigonal bipyramid. The Li(3)-O(11) bond length is 2.08 Å. The Li(3)-O(15) bond length is 1.95 Å. The Li(3)-O(2) bond length is 2.00 Å. The Li(3)-O(6) bond length is 2.07 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(17), one O(20), and one O(4) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Fe(6)O5 trigonal bipyramid, a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(4)O5 trigonal bipyramids, and an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(4)-O(13) bond length is 2.01 Å. The Li(4)-O(17) bond length is 1.90 Å. The Li(4)-O(20) bond length is 2.12 Å. The Li(4)-O(4) bond length is 2.06 Å. In the fifth Li site, Li(5) is bonded to one O(14), one O(18), one O(23), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Fe(1)O5 trigonal bipyramid, a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Li(5)-O(14) bond length is 1.90 Å. The Li(5)-O(18) bond length is 2.03 Å. The Li(5)-O(23) bond length is 2.10 Å. The Li(5)-O(3) bond length is 2.00 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(1)-O(12) bond length is 2.01 Å. The Fe(1)-O(20) bond length is 1.92 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(4) bond length is 2.14 Å. The Fe(1)-O(9) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Fe(4)O5 trigonal bipyramid, and an edgeedge with one Fe(8)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.06 Å. The Fe(2)-O(10) bond length is 1.93 Å. The Fe(2)-O(11) bond length is 1.91 Å. The Fe(2)-O(19) bond length is 1.92 Å. The Fe(2)-O(6) bond length is 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, an edgeedge with one Li(1)O4 tetrahedra, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(3)-O(12) bond length is 2.26 Å. The Fe(3)-O(18) bond length is 2.09 Å. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(3) bond length is 2.15 Å. The Fe(3)-O(8) bond length is 2.15 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(2)O4 trigonal pyramid, an edgeedge with one Fe(1)O5 trigonal bipyramid, and an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(4)-O(1) bond length is 2.14 Å. The Fe(4)-O(10) bond length is 2.18 Å. The Fe(4)-O(17) bond length is 1.97 Å. The Fe(4)-O(4) bond length is 2.12 Å. The Fe(4)-O(9) bond length is 2.17 Å. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, an edgeedge with one Fe(7)O5 trigonal bipyramid, an edgeedge with one Fe(8)O5 trigonal bipyramid, and an edgeedge with one Li(2)O4 trigonal pyramid. The Fe(5)-O(15) bond length is 2.28 Å. The Fe(5)-O(16) bond length is 2.25 Å. The Fe(5)-O(21) bond length is 2.08 Å. The Fe(5)-O(24) bond length is 1.97 Å. The Fe(5)-O(7) bond length is 1.99 Å. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(4)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, an edgeedge with one Fe(3)O5 trigonal bipyramid, and an edgeedge with one Fe(7)O5 trigonal bipyramid. The Fe(6)-O(13) bond length is 2.10 Å. The Fe(6)-O(18) bond length is 2.16 Å. The Fe(6)-O(22) bond length is 1.92 Å. The Fe(6)-O(23) bond length is 1.90 Å. The Fe(6)-O(8) bond length is 1.93 Å. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, an edgeedge with one Fe(5)O5 trigonal bipyramid, and an edgeedge with one Fe(6)O5 trigonal bipyramid. The Fe(7)-O(13) bond length is 2.16 Å. The Fe(7)-O(16) bond length is 2.07 Å. The Fe(7)-O(21) bond length is 2.23 Å. The Fe(7)-O(22) bond length is 2.20 Å. The Fe(7)-O(5) bond length is 1.99 Å. In the eighth Fe site, Fe(8) is bonded to one O(14), one O(15), one O(19), one O(24), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Fe(2)O5 trigonal bipyramid, and an edgeedge with one Fe(5)O5 trigonal bipyramid. The Fe(8)-O(14) bond length is 1.98 Å. The Fe(8)-O(15) bond length is 2.14 Å. The Fe(8)-O(19) bond length is 2.19 Å. The Fe(8)-O(24) bond length is 2.10 Å. The Fe(8)-O(6) bond length is 2.12 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. The B(1)-O(24) bond length is 1.36 Å. The B(1)-O(7) bond length is 1.39 Å. The B(1)-O(9) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. The B(2)-O(10) bond length is 1.38 Å. The B(2)-O(23) bond length is 1.37 Å. The B(2)-O(8) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. The B(3)-O(13) bond length is 1.42 Å. The B(3)-O(4) bond length is 1.41 Å. The B(3)-O(5) bond length is 1.35 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. The B(4)-O(14) bond length is 1.35 Å. The B(4)-O(3) bond length is 1.43 Å. The B(4)-O(6) bond length is 1.40 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. The B(5)-O(12) bond length is 1.42 Å. The B(5)-O(20) bond length is 1.38 Å. The B(5)-O(21) bond length is 1.38 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. The B(6)-O(11) bond length is 1.37 Å. The B(6)-O(19) bond length is 1.38 Å. The B(6)-O(22) bond length is 1.39 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. The B(7)-O(1) bond length is 1.42 Å. The B(7)-O(16) bond length is 1.39 Å. The B(7)-O(17) bond length is 1.36 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. The B(8)-O(15) bond length is 1.38 Å. The B(8)-O(18) bond length is 1.41 Å. The B(8)-O(2) bond length is 1.39 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(2), one Fe(4), and one B(7) atom to form distorted corner-sharing OLiFe2B trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Li(5), one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(7), and one B(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(5), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one Fe(6), and one B(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one B(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted tetrahedral geometry to one Li(4), one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Fe(5), one Fe(8), and one B(8) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(1), one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(6), and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(8), and one B(1) atom.

[CIF] data_Li5Fe8(BO3)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.229 _cell_length_b 9.138 _cell_length_c 10.099 _cell_angle_alpha 88.762 _cell_angle_beta 88.627 _cell_angle_gamma 89.265 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Fe8(BO3)8 _chemical_formula_sum 'Li5 Fe8 B8 O24' _cell_volume 482.261 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.151 0.173 0.653 1.0 Li Li1 1 0.331 0.330 0.405 1.0 Li Li2 1 0.327 0.325 0.919 1.0 Li Li3 1 0.825 0.826 0.416 1.0 Li Li4 1 0.830 0.826 0.915 1.0 Fe Fe5 1 0.174 0.827 0.633 1.0 Fe Fe6 1 0.165 0.505 0.133 1.0 Fe Fe7 1 0.324 0.999 0.881 1.0 Fe Fe8 1 0.351 0.658 0.376 1.0 Fe Fe9 1 0.658 0.349 0.630 1.0 Fe Fe10 1 0.666 0.004 0.134 1.0 Fe Fe11 1 0.846 0.164 0.377 1.0 Fe Fe12 1 0.816 0.506 0.879 1.0 B B13 1 0.153 0.497 0.625 1.0 B B14 1 0.168 0.833 0.127 1.0 B B15 1 0.338 0.998 0.383 1.0 B B16 1 0.330 0.667 0.880 1.0 B B17 1 0.673 0.003 0.626 1.0 B B18 1 0.668 0.333 0.126 1.0 B B19 1 0.836 0.498 0.374 1.0 B B20 1 0.825 0.168 0.878 1.0 O O21 1 0.098 0.483 0.334 1.0 O O22 1 0.089 0.171 0.858 1.0 O O23 1 0.178 0.788 0.834 1.0 O O24 1 0.210 0.869 0.423 1.0 O O25 1 0.221 0.131 0.388 1.0 O O26 1 0.204 0.540 0.924 1.0 O O27 1 0.284 0.366 0.606 1.0 O O28 1 0.325 0.949 0.090 1.0 O O29 1 0.268 0.629 0.586 1.0 O O30 1 0.275 0.701 0.168 1.0 O O31 1 0.407 0.348 0.118 1.0 O O32 1 0.409 0.996 0.661 1.0 O O33 1 0.597 0.984 0.339 1.0 O O34 1 0.587 0.680 0.882 1.0 O O35 1 0.675 0.290 0.851 1.0 O O36 1 0.702 0.372 0.409 1.0 O O37 1 0.725 0.633 0.377 1.0 O O38 1 0.708 0.037 0.922 1.0 O O39 1 0.826 0.448 0.090 1.0 O O40 1 0.817 0.877 0.620 1.0 O O41 1 0.784 0.136 0.595 1.0 O O42 1 0.776 0.199 0.165 1.0 O O43 1 0.909 0.849 0.117 1.0 O O44 1 0.910 0.498 0.676 1.0 [/CIF]

KAuSe5

Ibam

orthorhombic

KAuSe5 crystallizes in the orthorhombic Ibam space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent Se(1) and four equivalent Se(2) atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent Se(1)K2AuSe tetrahedra and corners with four equivalent Se(2)K2Se2 trigonal pyramids. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. Au(1) is bonded in a distorted T-shaped geometry to one Au(1) and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in a water-like geometry to two equivalent Se(2) atoms. In the second Se site, Se(1) is bonded to one K(1), one K(2), one Au(1), and one Se(2) atom to form SeK2AuSe tetrahedra that share a cornercorner with one K(1)Se8 hexagonal bipyramid, corners with seven equivalent Se(1)K2AuSe tetrahedra, corners with six equivalent Se(2)K2Se2 trigonal pyramids, and an edgeedge with one Se(2)K2Se2 trigonal pyramid. In the third Se site, Se(2) is bonded to one K(1), one K(2), one Se(1), and one Se(3) atom to form distorted SeK2Se2 trigonal pyramids that share a cornercorner with one K(1)Se8 hexagonal bipyramid, corners with six equivalent Se(1)K2AuSe tetrahedra, corners with five equivalent Se(2)K2Se2 trigonal pyramids, an edgeedge with one Se(1)K2AuSe tetrahedra, and an edgeedge with one Se(2)K2Se2 trigonal pyramid.

KAuSe5 crystallizes in the orthorhombic Ibam space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent Se(1) and four equivalent Se(2) atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent Se(1)K2AuSe tetrahedra and corners with four equivalent Se(2)K2Se2 trigonal pyramids. All K(1)-Se(1) bond lengths are 3.50 Å. All K(1)-Se(2) bond lengths are 3.76 Å. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. All K(2)-Se(1) bond lengths are 3.52 Å. All K(2)-Se(2) bond lengths are 3.68 Å. Au(1) is bonded in a distorted T-shaped geometry to one Au(1) and two equivalent Se(1) atoms. The Au(1)-Au(1) bond length is 2.99 Å. Both Au(1)-Se(1) bond lengths are 2.46 Å. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded in a water-like geometry to two equivalent Se(2) atoms. Both Se(3)-Se(2) bond lengths are 2.38 Å. In the second Se site, Se(1) is bonded to one K(1), one K(2), one Au(1), and one Se(2) atom to form SeK2AuSe tetrahedra that share a cornercorner with one K(1)Se8 hexagonal bipyramid, corners with seven equivalent Se(1)K2AuSe tetrahedra, corners with six equivalent Se(2)K2Se2 trigonal pyramids, and an edgeedge with one Se(2)K2Se2 trigonal pyramid. The Se(1)-Se(2) bond length is 2.40 Å. In the third Se site, Se(2) is bonded to one K(1), one K(2), one Se(1), and one Se(3) atom to form distorted SeK2Se2 trigonal pyramids that share a cornercorner with one K(1)Se8 hexagonal bipyramid, corners with six equivalent Se(1)K2AuSe tetrahedra, corners with five equivalent Se(2)K2Se2 trigonal pyramids, an edgeedge with one Se(1)K2AuSe tetrahedra, and an edgeedge with one Se(2)K2Se2 trigonal pyramid.

[CIF] data_KAuSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.151 _cell_length_b 11.151 _cell_length_c 11.151 _cell_angle_alpha 130.488 _cell_angle_beta 118.405 _cell_angle_gamma 82.820 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAuSe5 _chemical_formula_sum 'K4 Au4 Se20' _cell_volume 891.964 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.500 0.000 1.0 K K1 1 0.000 0.000 0.000 1.0 K K2 1 0.750 0.250 0.500 1.0 K K3 1 0.250 0.750 0.500 1.0 Au Au4 1 0.619 0.750 0.869 1.0 Au Au5 1 0.881 0.750 0.131 1.0 Au Au6 1 0.381 0.250 0.131 1.0 Au Au7 1 0.119 0.250 0.869 1.0 Se Se8 1 0.219 0.145 0.674 1.0 Se Se9 1 0.281 0.955 0.925 1.0 Se Se10 1 0.029 0.355 0.075 1.0 Se Se11 1 0.471 0.545 0.326 1.0 Se Se12 1 0.781 0.855 0.326 1.0 Se Se13 1 0.719 0.045 0.075 1.0 Se Se14 1 0.971 0.645 0.925 1.0 Se Se15 1 0.529 0.455 0.674 1.0 Se Se16 1 0.941 0.843 0.554 1.0 Se Se17 1 0.559 0.113 0.902 1.0 Se Se18 1 0.211 0.657 0.098 1.0 Se Se19 1 0.289 0.387 0.446 1.0 Se Se20 1 0.059 0.157 0.446 1.0 Se Se21 1 0.441 0.887 0.098 1.0 Se Se22 1 0.789 0.343 0.902 1.0 Se Se23 1 0.711 0.613 0.554 1.0 Se Se24 1 0.645 0.082 0.727 1.0 Se Se25 1 0.855 0.582 0.437 1.0 Se Se26 1 0.145 0.418 0.563 1.0 Se Se27 1 0.355 0.918 0.273 1.0 [/CIF]

NaTi2(AsO4)3

R-3c

trigonal

NaTi2(AsO4)3 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one As(1) atom.

NaTi2(AsO4)3 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. All Na(1)-O(2) bond lengths are 2.49 Å. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. All Ti(1)-O(1) bond lengths are 1.92 Å. All Ti(1)-O(2) bond lengths are 2.01 Å. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-38°. Both As(1)-O(1) bond lengths are 1.71 Å. Both As(1)-O(2) bond lengths are 1.70 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one As(1) atom.

[CIF] data_NaTi2(AsO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.179 _cell_length_b 9.179 _cell_length_c 9.179 _cell_angle_alpha 58.702 _cell_angle_beta 58.702 _cell_angle_gamma 58.702 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTi2(AsO4)3 _chemical_formula_sum 'Na2 Ti4 As6 O24' _cell_volume 530.574 _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 0.500 0.500 0.500 1.0 Na Na1 1 0.000 0.000 0.000 1.0 Ti Ti2 1 0.357 0.357 0.357 1.0 Ti Ti3 1 0.857 0.857 0.857 1.0 Ti Ti4 1 0.643 0.643 0.643 1.0 Ti Ti5 1 0.143 0.143 0.143 1.0 As As6 1 0.963 0.537 0.250 1.0 As As7 1 0.250 0.963 0.537 1.0 As As8 1 0.537 0.250 0.963 1.0 As As9 1 0.750 0.037 0.463 1.0 As As10 1 0.463 0.750 0.037 1.0 As As11 1 0.037 0.463 0.750 1.0 O O12 1 0.146 0.504 0.285 1.0 O O13 1 0.285 0.146 0.504 1.0 O O14 1 0.504 0.285 0.146 1.0 O O15 1 0.785 0.004 0.646 1.0 O O16 1 0.646 0.785 0.004 1.0 O O17 1 0.004 0.646 0.785 1.0 O O18 1 0.854 0.496 0.715 1.0 O O19 1 0.715 0.854 0.496 1.0 O O20 1 0.496 0.715 0.854 1.0 O O21 1 0.215 0.996 0.354 1.0 O O22 1 0.354 0.215 0.996 1.0 O O23 1 0.996 0.354 0.215 1.0 O O24 1 0.231 0.442 0.568 1.0 O O25 1 0.568 0.231 0.442 1.0 O O26 1 0.442 0.568 0.231 1.0 O O27 1 0.068 0.942 0.731 1.0 O O28 1 0.731 0.068 0.942 1.0 O O29 1 0.942 0.731 0.068 1.0 O O30 1 0.769 0.558 0.432 1.0 O O31 1 0.432 0.769 0.558 1.0 O O32 1 0.558 0.432 0.769 1.0 O O33 1 0.932 0.058 0.269 1.0 O O34 1 0.269 0.932 0.058 1.0 O O35 1 0.058 0.269 0.932 1.0 [/CIF]

LiFeSi2O6

C222_1

orthorhombic

LiFeSi2O6 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and edges with two equivalent Fe(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form FeO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(2), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Si(3) atom.

LiFeSi2O6 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and edges with two equivalent Fe(1)O4 tetrahedra. Both Li(1)-O(2) bond lengths are 1.97 Å. Both Li(1)-O(3) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Li(2)-O(5) bond lengths are 1.97 Å. Both Li(2)-O(6) bond lengths are 2.28 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form FeO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and an edgeedge with one Li(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.84 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 1.90 Å. The Fe(1)-O(6) bond length is 1.89 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. Both Si(1)-O(2) bond lengths are 1.63 Å. Both Si(1)-O(4) bond lengths are 1.63 Å. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. The Si(2)-O(1) bond length is 1.61 Å. The Si(2)-O(3) bond length is 1.63 Å. The Si(2)-O(4) bond length is 1.62 Å. The Si(2)-O(5) bond length is 1.66 Å. In the third Si site, Si(3) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. Both Si(3)-O(5) bond lengths are 1.65 Å. Both Si(3)-O(6) bond lengths are 1.62 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(2), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Si(3) atom.

[CIF] data_LiFe(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.782 _cell_length_b 7.782 _cell_length_c 9.590 _cell_angle_alpha 89.996 _cell_angle_beta 89.993 _cell_angle_gamma 89.689 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe(SiO3)2 _chemical_formula_sum 'Li4 Fe4 Si8 O24' _cell_volume 580.796 _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 0.172 0.172 0.500 1.0 Li Li1 1 0.401 0.599 0.250 1.0 Li Li2 1 0.599 0.401 0.750 1.0 Li Li3 1 0.828 0.828 1.000 1.0 Fe Fe4 1 0.132 0.314 0.764 1.0 Fe Fe5 1 0.314 0.132 0.236 1.0 Fe Fe6 1 0.686 0.868 0.736 1.0 Fe Fe7 1 0.868 0.686 0.264 1.0 Si Si8 1 0.110 0.890 0.750 1.0 Si Si9 1 0.167 0.599 0.512 1.0 Si Si10 1 0.401 0.833 0.988 1.0 Si Si11 1 0.429 0.429 1.000 1.0 Si Si12 1 0.571 0.571 0.500 1.0 Si Si13 1 0.599 0.167 0.488 1.0 Si Si14 1 0.833 0.401 0.012 1.0 Si Si15 1 0.890 0.110 0.250 1.0 O O16 1 0.944 0.365 0.873 1.0 O O17 1 0.137 0.085 0.691 1.0 O O18 1 0.131 0.412 0.582 1.0 O O19 1 0.148 0.755 0.624 1.0 O O20 1 0.245 0.852 0.876 1.0 O O21 1 0.085 0.137 0.309 1.0 O O22 1 0.368 0.599 0.454 1.0 O O23 1 0.337 0.377 0.855 1.0 O O24 1 0.378 0.337 0.145 1.0 O O25 1 0.365 0.944 0.127 1.0 O O26 1 0.401 0.632 0.046 1.0 O O27 1 0.588 0.869 0.918 1.0 O O28 1 0.412 0.131 0.418 1.0 O O29 1 0.599 0.368 0.546 1.0 O O30 1 0.635 0.056 0.627 1.0 O O31 1 0.622 0.663 0.645 1.0 O O32 1 0.663 0.622 0.355 1.0 O O33 1 0.632 0.401 0.954 1.0 O O34 1 0.915 0.863 0.809 1.0 O O35 1 0.755 0.148 0.376 1.0 O O36 1 0.852 0.245 0.124 1.0 O O37 1 0.869 0.588 0.082 1.0 O O38 1 0.863 0.915 0.191 1.0 O O39 1 0.056 0.635 0.373 1.0 [/CIF]

VO2

Pc

monoclinic

VO2 is Hydrophilite-like structured and crystallizes in the monoclinic Pc space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third V site, V(3) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth V site, V(4) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one V(1) and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(1) atoms.

VO2 is Hydrophilite-like structured and crystallizes in the monoclinic Pc space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The V(1)-O(6) bond length is 1.88 Å. The V(1)-O(7) bond length is 2.00 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) V(1)-O(2) bond length. There is one shorter (1.95 Å) and one longer (1.98 Å) V(1)-O(8) bond length. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The V(2)-O(2) bond length is 1.92 Å. The V(2)-O(4) bond length is 1.85 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) V(2)-O(3) bond length. Both V(2)-O(6) bond lengths are 1.99 Å. In the third V site, V(3) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The V(3)-O(5) bond length is 1.97 Å. The V(3)-O(8) bond length is 1.96 Å. There is one shorter (1.87 Å) and one longer (2.19 Å) V(3)-O(1) bond length. There is one shorter (1.93 Å) and one longer (1.96 Å) V(3)-O(7) bond length. In the fourth V site, V(4) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. The V(4)-O(1) bond length is 1.96 Å. The V(4)-O(3) bond length is 1.87 Å. Both V(4)-O(4) bond lengths are 2.03 Å. Both V(4)-O(5) bond lengths are 1.95 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(4) and two equivalent V(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one V(1) and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one V(3) and two equivalent V(1) atoms.

[CIF] data_VO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.021 _cell_length_b 8.753 _cell_length_c 10.594 _cell_angle_alpha 89.996 _cell_angle_beta 90.006 _cell_angle_gamma 91.297 _symmetry_Int_Tables_number 1 _chemical_formula_structural VO2 _chemical_formula_sum 'V8 O16' _cell_volume 280.076 _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 V V0 1 0.267 0.440 0.620 1.0 V V1 1 0.268 0.941 0.881 1.0 V V2 1 0.748 0.075 0.602 1.0 V V3 1 0.749 0.575 0.898 1.0 V V4 1 0.780 0.559 0.391 1.0 V V5 1 0.781 0.060 0.109 1.0 V V6 1 0.236 0.929 0.392 1.0 V V7 1 0.237 0.429 0.108 1.0 O O8 1 0.219 0.708 0.361 1.0 O O9 1 0.752 0.290 0.635 1.0 O O10 1 0.753 0.790 0.865 1.0 O O11 1 0.221 0.208 0.140 1.0 O O12 1 0.248 0.613 0.020 1.0 O O13 1 0.733 0.390 0.984 1.0 O O14 1 0.732 0.890 0.516 1.0 O O15 1 0.248 0.113 0.480 1.0 O O16 1 0.738 0.975 0.282 1.0 O O17 1 0.244 0.019 0.715 1.0 O O18 1 0.244 0.519 0.785 1.0 O O19 1 0.738 0.475 0.218 1.0 O O20 1 0.264 0.928 0.069 1.0 O O21 1 0.771 0.073 0.925 1.0 O O22 1 0.769 0.573 0.575 1.0 O O23 1 0.262 0.428 0.431 1.0 [/CIF]

Mg2Si3

P1

triclinic

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Si(10), one Si(3), one Si(6), and two equivalent Si(11) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(2), one Si(9), two equivalent Si(12), two equivalent Si(4), and two equivalent Si(5) atoms. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to one Si(11), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Si(3), one Si(4), two equivalent Si(1), two equivalent Si(12), and two equivalent Si(2) atoms. In the fifth Mg site, Mg(5) is bonded in a 8-coordinate geometry to one Si(4), one Si(7), two equivalent Si(12), two equivalent Si(5), and two equivalent Si(9) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(10), one Si(3), one Si(8), two equivalent Si(11), and two equivalent Si(6) atoms. In the seventh Mg site, Mg(7) is bonded in a 6-coordinate geometry to one Si(10), one Si(8), one Si(9), two equivalent Si(5), and two equivalent Si(7) atoms. In the eighth Mg site, Mg(8) is bonded in a 7-coordinate geometry to one Si(6), two equivalent Si(10), two equivalent Si(7), and two equivalent Si(8) atoms. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), one Si(11), one Si(2), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(1), and two equivalent Si(4) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(4), one Mg(6), two equivalent Mg(3), one Si(11), and two equivalent Si(1) atoms. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(2), one Si(12), and two equivalent Si(2) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(5), two equivalent Mg(7), one Si(12), and one Si(9) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(8), two equivalent Mg(6), one Si(10), one Si(11), and two equivalent Si(8) atoms. In the seventh Si site, Si(7) is bonded to one Mg(5), two equivalent Mg(7), two equivalent Mg(8), one Si(8), and two equivalent Si(9) atoms to form a mixture of distorted edge and corner-sharing SiMg5Si3 hexagonal bipyramids. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(6), one Mg(7), two equivalent Mg(8), one Si(10), one Si(7), and two equivalent Si(6) atoms. In the ninth Si site, Si(9) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(7), two equivalent Mg(5), one Si(5), and two equivalent Si(7) atoms. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(6), one Mg(7), two equivalent Mg(8), one Si(6), and one Si(8) atom. In the eleventh Si site, Si(11) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(6), one Si(1), one Si(3), and one Si(6) atom. In the twelfth Si site, Si(12) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), one Si(4), and one Si(5) atom.

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Si(10), one Si(3), one Si(6), and two equivalent Si(11) atoms. The Mg(1)-Si(10) bond length is 2.92 Å. The Mg(1)-Si(3) bond length is 2.73 Å. The Mg(1)-Si(6) bond length is 2.77 Å. There is one shorter (2.73 Å) and one longer (2.80 Å) Mg(1)-Si(11) bond length. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(2), one Si(9), two equivalent Si(12), two equivalent Si(4), and two equivalent Si(5) atoms. The Mg(2)-Si(2) bond length is 3.06 Å. The Mg(2)-Si(9) bond length is 2.89 Å. There is one shorter (2.76 Å) and one longer (2.78 Å) Mg(2)-Si(12) bond length. There is one shorter (2.84 Å) and one longer (2.97 Å) Mg(2)-Si(4) bond length. There is one shorter (2.81 Å) and one longer (3.10 Å) Mg(2)-Si(5) bond length. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to one Si(11), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. The Mg(3)-Si(11) bond length is 2.73 Å. There is one shorter (2.96 Å) and one longer (3.05 Å) Mg(3)-Si(1) bond length. There is one shorter (2.86 Å) and one longer (2.99 Å) Mg(3)-Si(2) bond length. There is one shorter (2.90 Å) and one longer (3.06 Å) Mg(3)-Si(3) bond length. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Si(3), one Si(4), two equivalent Si(1), two equivalent Si(12), and two equivalent Si(2) atoms. The Mg(4)-Si(3) bond length is 2.96 Å. The Mg(4)-Si(4) bond length is 3.15 Å. There is one shorter (2.80 Å) and one longer (2.94 Å) Mg(4)-Si(1) bond length. There is one shorter (2.70 Å) and one longer (2.86 Å) Mg(4)-Si(12) bond length. There is one shorter (2.94 Å) and one longer (3.00 Å) Mg(4)-Si(2) bond length. In the fifth Mg site, Mg(5) is bonded in a 8-coordinate geometry to one Si(4), one Si(7), two equivalent Si(12), two equivalent Si(5), and two equivalent Si(9) atoms. The Mg(5)-Si(4) bond length is 2.88 Å. The Mg(5)-Si(7) bond length is 2.97 Å. There is one shorter (2.76 Å) and one longer (3.03 Å) Mg(5)-Si(12) bond length. There is one shorter (2.75 Å) and one longer (2.76 Å) Mg(5)-Si(5) bond length. There is one shorter (2.83 Å) and one longer (3.06 Å) Mg(5)-Si(9) bond length. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(10), one Si(3), one Si(8), two equivalent Si(11), and two equivalent Si(6) atoms. The Mg(6)-Si(10) bond length is 2.72 Å. The Mg(6)-Si(3) bond length is 2.80 Å. The Mg(6)-Si(8) bond length is 3.06 Å. There is one shorter (2.66 Å) and one longer (3.21 Å) Mg(6)-Si(11) bond length. There is one shorter (2.77 Å) and one longer (2.81 Å) Mg(6)-Si(6) bond length. In the seventh Mg site, Mg(7) is bonded in a 6-coordinate geometry to one Si(10), one Si(8), one Si(9), two equivalent Si(5), and two equivalent Si(7) atoms. The Mg(7)-Si(10) bond length is 2.89 Å. The Mg(7)-Si(8) bond length is 2.93 Å. The Mg(7)-Si(9) bond length is 3.15 Å. There is one shorter (2.73 Å) and one longer (2.79 Å) Mg(7)-Si(5) bond length. There is one shorter (2.95 Å) and one longer (2.96 Å) Mg(7)-Si(7) bond length. In the eighth Mg site, Mg(8) is bonded in a 7-coordinate geometry to one Si(6), two equivalent Si(10), two equivalent Si(7), and two equivalent Si(8) atoms. The Mg(8)-Si(6) bond length is 2.81 Å. There is one shorter (2.71 Å) and one longer (2.90 Å) Mg(8)-Si(10) bond length. There is one shorter (2.81 Å) and one longer (2.98 Å) Mg(8)-Si(7) bond length. There is one shorter (2.88 Å) and one longer (3.08 Å) Mg(8)-Si(8) bond length. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), one Si(11), one Si(2), and two equivalent Si(3) atoms. The Si(1)-Si(11) bond length is 2.51 Å. The Si(1)-Si(2) bond length is 2.62 Å. There is one shorter (2.45 Å) and one longer (2.63 Å) Si(1)-Si(3) bond length. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(1), and two equivalent Si(4) atoms. There is one shorter (2.44 Å) and one longer (2.51 Å) Si(2)-Si(4) bond length. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(4), one Mg(6), two equivalent Mg(3), one Si(11), and two equivalent Si(1) atoms. The Si(3)-Si(11) bond length is 2.38 Å. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(2), one Si(12), and two equivalent Si(2) atoms. The Si(4)-Si(12) bond length is 2.46 Å. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(5), two equivalent Mg(7), one Si(12), and one Si(9) atom. The Si(5)-Si(12) bond length is 2.54 Å. The Si(5)-Si(9) bond length is 2.42 Å. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(8), two equivalent Mg(6), one Si(10), one Si(11), and two equivalent Si(8) atoms. The Si(6)-Si(10) bond length is 2.40 Å. The Si(6)-Si(11) bond length is 2.66 Å. Both Si(6)-Si(8) bond lengths are 2.46 Å. In the seventh Si site, Si(7) is bonded to one Mg(5), two equivalent Mg(7), two equivalent Mg(8), one Si(8), and two equivalent Si(9) atoms to form a mixture of distorted edge and corner-sharing SiMg5Si3 hexagonal bipyramids. The Si(7)-Si(8) bond length is 2.43 Å. There is one shorter (2.41 Å) and one longer (2.49 Å) Si(7)-Si(9) bond length. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(6), one Mg(7), two equivalent Mg(8), one Si(10), one Si(7), and two equivalent Si(6) atoms. The Si(8)-Si(10) bond length is 2.41 Å. In the ninth Si site, Si(9) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(7), two equivalent Mg(5), one Si(5), and two equivalent Si(7) atoms. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(6), one Mg(7), two equivalent Mg(8), one Si(6), and one Si(8) atom. In the eleventh Si site, Si(11) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(6), one Si(1), one Si(3), and one Si(6) atom. In the twelfth Si site, Si(12) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), one Si(4), and one Si(5) atom.

[CIF] data_Mg2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.955 _cell_length_b 5.876 _cell_length_c 16.426 _cell_angle_alpha 94.813 _cell_angle_beta 94.359 _cell_angle_gamma 97.503 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Si3 _chemical_formula_sum 'Mg8 Si12' _cell_volume 375.665 _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 0.416 0.959 0.770 1.0 Mg Mg1 1 0.552 0.006 0.220 1.0 Mg Mg2 1 0.969 0.973 0.944 1.0 Mg Mg3 1 0.415 0.693 0.057 1.0 Mg Mg4 1 0.525 0.496 0.279 1.0 Mg Mg5 1 0.623 0.498 0.729 1.0 Mg Mg6 1 0.651 0.814 0.445 1.0 Mg Mg7 1 0.115 0.529 0.550 1.0 Si Si8 1 0.813 0.468 0.950 1.0 Si Si9 1 0.525 0.207 0.054 1.0 Si Si10 1 0.349 0.623 0.875 1.0 Si Si11 1 0.057 0.280 0.143 1.0 Si Si12 1 0.103 0.808 0.328 1.0 Si Si13 1 0.050 0.196 0.664 1.0 Si Si14 1 0.569 0.305 0.441 1.0 Si Si15 1 0.513 0.158 0.574 1.0 Si Si16 1 0.036 0.210 0.356 1.0 Si Si17 1 0.730 0.824 0.622 1.0 Si Si18 1 0.006 0.269 0.824 1.0 Si Si19 1 0.980 0.685 0.175 1.0 [/CIF]

Lu4Co

Fd-3m

cubic

Lu4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Co clusters. Lu(1) is bonded in a single-bond geometry to one Co(1) atom. Co(1) is bonded in a tetrahedral geometry to four equivalent Lu(1) atoms.

Lu4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Co clusters. Lu(1) is bonded in a single-bond geometry to one Co(1) atom. The Lu(1)-Co(1) bond length is 2.43 Å. Co(1) is bonded in a tetrahedral geometry to four equivalent Lu(1) atoms.

[CIF] data_Lu4Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.326 _cell_length_b 7.326 _cell_length_c 7.326 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu4Co _chemical_formula_sum 'Lu8 Co2' _cell_volume 278.019 _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 0.386 0.386 0.386 1.0 Lu Lu1 1 0.386 0.386 0.843 1.0 Lu Lu2 1 0.386 0.843 0.386 1.0 Lu Lu3 1 0.864 0.864 0.407 1.0 Lu Lu4 1 0.864 0.864 0.864 1.0 Lu Lu5 1 0.843 0.386 0.386 1.0 Lu Lu6 1 0.864 0.407 0.864 1.0 Lu Lu7 1 0.407 0.864 0.864 1.0 Co Co8 1 0.000 0.000 0.000 1.0 Co Co9 1 0.250 0.250 0.250 1.0 [/CIF]

Mg2NdTaO6

Imma

orthorhombic

Mg2NdTaO6 crystallizes in the orthorhombic Imma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mg site, Mg(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Nd(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NdO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 75°. Ta(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and edges with two equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Nd(1) atoms to form ONd2Mg2 tetrahedra that share corners with two equivalent O(2)Mg2Ta2 tetrahedra, corners with four equivalent O(1)Nd2Mg2 tetrahedra, and an edgeedge with one O(2)Mg2Ta2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ta(1) atoms to form distorted OMg2Ta2 tetrahedra that share corners with two equivalent O(1)Nd2Mg2 tetrahedra, corners with four equivalent O(2)Mg2Ta2 tetrahedra, and an edgeedge with one O(1)Nd2Mg2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(2), one Nd(1), and one Ta(1) atom.

Mg2NdTaO6 crystallizes in the orthorhombic Imma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mg(1)-O(1) bond lengths are 2.05 Å. Both Mg(1)-O(2) bond lengths are 2.45 Å. In the second Mg site, Mg(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. All Mg(2)-O(3) bond lengths are 1.96 Å. Nd(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NdO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 75°. Both Nd(1)-O(1) bond lengths are 2.39 Å. All Nd(1)-O(3) bond lengths are 2.35 Å. Ta(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and edges with two equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Ta(1)-O(2) bond lengths are 2.08 Å. All Ta(1)-O(3) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Nd(1) atoms to form ONd2Mg2 tetrahedra that share corners with two equivalent O(2)Mg2Ta2 tetrahedra, corners with four equivalent O(1)Nd2Mg2 tetrahedra, and an edgeedge with one O(2)Mg2Ta2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ta(1) atoms to form distorted OMg2Ta2 tetrahedra that share corners with two equivalent O(1)Nd2Mg2 tetrahedra, corners with four equivalent O(2)Mg2Ta2 tetrahedra, and an edgeedge with one O(1)Nd2Mg2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(2), one Nd(1), and one Ta(1) atom.

[CIF] data_NdMg2TaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.301 _cell_length_b 6.750 _cell_length_c 7.610 _cell_angle_alpha 90.000 _cell_angle_beta 58.591 _cell_angle_gamma 117.530 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMg2TaO6 _chemical_formula_sum 'Nd2 Mg4 Ta2 O12' _cell_volume 269.088 _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 0.000 0.000 0.500 1.0 Nd Nd1 1 0.000 0.000 0.000 1.0 Mg Mg2 1 0.500 0.000 0.500 1.0 Mg Mg3 1 0.500 0.500 0.500 1.0 Mg Mg4 1 0.500 0.500 0.000 1.0 Mg Mg5 1 0.500 0.000 0.000 1.0 Ta Ta6 1 0.000 0.500 0.000 1.0 Ta Ta7 1 0.000 0.500 0.500 1.0 O O8 1 0.723 0.862 0.388 1.0 O O9 1 0.162 0.581 0.669 1.0 O O10 1 0.240 0.835 0.946 1.0 O O11 1 0.240 0.405 0.313 1.0 O O12 1 0.240 0.405 0.946 1.0 O O13 1 0.240 0.835 0.313 1.0 O O14 1 0.277 0.138 0.612 1.0 O O15 1 0.838 0.419 0.331 1.0 O O16 1 0.760 0.165 0.054 1.0 O O17 1 0.760 0.595 0.687 1.0 O O18 1 0.760 0.595 0.054 1.0 O O19 1 0.760 0.165 0.687 1.0 [/CIF]

Mn8O13F3

P1

triclinic

Mn8O13F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(7), one O(9), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(2)O5F octahedra, and an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Mn site, Mn(3) is bonded to one O(11), one O(3), one O(5), one O(6), one O(8), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(2)O5F octahedra, and an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(13), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(13), one O(2), one O(6), one O(8), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(6)O5F octahedra, and an edgeedge with one Mn(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(13), one O(2), one O(4), one O(5), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(7)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(3), one O(4), one O(9), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(6)O5F octahedra, and an edgeedge with one Mn(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(11), one O(12), one O(3), one O(7), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(7)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3), one Mn(7), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4), one Mn(6), and one Mn(7) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(6), and one Mn(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(8) atom.

Mn8O13F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(2), one O(7), one O(9), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(2)O5F octahedra, and an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. The Mn(1)-O(10) bond length is 1.97 Å. The Mn(1)-O(2) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 1.99 Å. The Mn(1)-O(9) bond length is 1.95 Å. The Mn(1)-F(1) bond length is 2.12 Å. The Mn(1)-F(3) bond length is 2.08 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-56°. The Mn(2)-O(1) bond length is 2.02 Å. The Mn(2)-O(10) bond length is 1.98 Å. The Mn(2)-O(12) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 1.93 Å. The Mn(2)-O(8) bond length is 1.88 Å. The Mn(2)-F(1) bond length is 1.95 Å. In the third Mn site, Mn(3) is bonded to one O(11), one O(3), one O(5), one O(6), one O(8), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(2)O5F octahedra, and an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Mn(3)-O(11) bond length is 1.94 Å. The Mn(3)-O(3) bond length is 1.92 Å. The Mn(3)-O(5) bond length is 1.96 Å. The Mn(3)-O(6) bond length is 1.88 Å. The Mn(3)-O(8) bond length is 1.94 Å. The Mn(3)-F(2) bond length is 2.02 Å. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(13), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(7)O4F2 octahedra, corners with two equivalent Mn(5)O5F octahedra, corners with two equivalent Mn(6)O5F octahedra, corners with two equivalent Mn(8)O5F octahedra, an edgeedge with one Mn(1)O4F2 octahedra, and an edgeedge with one Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. The Mn(4)-O(11) bond length is 1.97 Å. The Mn(4)-O(13) bond length is 2.00 Å. The Mn(4)-O(4) bond length is 2.04 Å. The Mn(4)-O(6) bond length is 1.93 Å. The Mn(4)-O(7) bond length is 1.94 Å. The Mn(4)-O(9) bond length is 1.91 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(13), one O(2), one O(6), one O(8), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(6)O5F octahedra, and an edgeedge with one Mn(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-56°. The Mn(5)-O(1) bond length is 1.96 Å. The Mn(5)-O(13) bond length is 1.96 Å. The Mn(5)-O(2) bond length is 1.96 Å. The Mn(5)-O(6) bond length is 1.97 Å. The Mn(5)-O(8) bond length is 1.95 Å. The Mn(5)-F(3) bond length is 2.12 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(13), one O(2), one O(4), one O(5), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(7)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Mn(6)-O(10) bond length is 2.01 Å. The Mn(6)-O(13) bond length is 1.95 Å. The Mn(6)-O(2) bond length is 1.87 Å. The Mn(6)-O(4) bond length is 1.98 Å. The Mn(6)-O(5) bond length is 2.00 Å. The Mn(6)-F(2) bond length is 2.01 Å. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(3), one O(4), one O(9), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(6)O5F octahedra, and an edgeedge with one Mn(8)O5F octahedra. The corner-sharing octahedral tilt angles range from 43-59°. The Mn(7)-O(12) bond length is 1.98 Å. The Mn(7)-O(3) bond length is 1.99 Å. The Mn(7)-O(4) bond length is 1.95 Å. The Mn(7)-O(9) bond length is 1.92 Å. The Mn(7)-F(1) bond length is 2.08 Å. The Mn(7)-F(2) bond length is 2.16 Å. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(11), one O(12), one O(3), one O(7), and one F(3) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(3)O5F octahedra, corners with two equivalent Mn(4)O6 octahedra, an edgeedge with one Mn(7)O4F2 octahedra, and an edgeedge with one Mn(5)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-55°. The Mn(8)-O(1) bond length is 2.01 Å. The Mn(8)-O(11) bond length is 2.08 Å. The Mn(8)-O(12) bond length is 1.93 Å. The Mn(8)-O(3) bond length is 1.87 Å. The Mn(8)-O(7) bond length is 1.96 Å. The Mn(8)-F(3) bond length is 1.96 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3), one Mn(7), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4), one Mn(6), and one Mn(7) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(8) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(7) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(6), and one Mn(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(8) atom.

[CIF] data_Mn8O13F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.509 _cell_length_b 7.454 _cell_length_c 7.468 _cell_angle_alpha 83.953 _cell_angle_beta 88.182 _cell_angle_gamma 88.615 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn8O13F3 _chemical_formula_sum 'Mn8 O13 F3' _cell_volume 249.449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.501 0.702 0.952 1.0 Mn Mn1 1 0.517 0.294 0.062 1.0 Mn Mn2 1 0.486 0.188 0.448 1.0 Mn Mn3 1 0.500 0.801 0.556 1.0 Mn Mn4 1 0.014 0.954 0.210 1.0 Mn Mn5 1 0.008 0.559 0.294 1.0 Mn Mn6 1 0.992 0.456 0.699 1.0 Mn Mn7 1 0.016 0.063 0.796 1.0 O O8 1 0.242 0.094 0.018 1.0 O O9 1 0.229 0.734 0.153 1.0 O O10 1 0.229 0.237 0.649 1.0 O O11 1 0.226 0.597 0.511 1.0 O O12 1 0.264 0.341 0.266 1.0 O O13 1 0.273 0.982 0.413 1.0 O O14 1 0.260 0.845 0.767 1.0 O O15 1 0.734 0.153 0.238 1.0 O O16 1 0.720 0.652 0.732 1.0 O O17 1 0.736 0.515 0.096 1.0 O O18 1 0.728 0.016 0.594 1.0 O O19 1 0.766 0.267 0.846 1.0 O O20 1 0.764 0.769 0.341 1.0 F F21 1 0.269 0.465 0.915 1.0 F F22 1 0.749 0.401 0.467 1.0 F F23 1 0.778 0.915 0.977 1.0 [/CIF]

In2S3

Cc

monoclinic

In2S3 crystallizes in the monoclinic Cc space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing InS4 tetrahedra. In the second In site, In(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing InS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one In(1) and one In(2) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms.

In2S3 crystallizes in the monoclinic Cc space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing InS4 tetrahedra. The In(1)-S(1) bond length is 2.40 Å. The In(1)-S(3) bond length is 2.52 Å. There is one shorter (2.51 Å) and one longer (2.52 Å) In(1)-S(2) bond length. In the second In site, In(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing InS4 tetrahedra. The In(2)-S(1) bond length is 2.40 Å. The In(2)-S(2) bond length is 2.53 Å. Both In(2)-S(3) bond lengths are 2.51 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one In(1) and one In(2) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms.

[CIF] data_In2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.905 _cell_length_b 6.905 _cell_length_c 6.862 _cell_angle_alpha 80.485 _cell_angle_beta 80.485 _cell_angle_gamma 119.943 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2S3 _chemical_formula_sum 'In4 S6' _cell_volume 267.620 _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 0.019 0.185 0.998 1.0 In In1 1 0.185 0.019 0.498 1.0 In In2 1 0.816 0.331 0.501 1.0 In In3 1 0.331 0.816 0.001 1.0 S S4 1 0.389 0.549 0.857 1.0 S S5 1 0.023 0.859 0.884 1.0 S S6 1 0.859 0.023 0.384 1.0 S S7 1 0.701 0.214 0.888 1.0 S S8 1 0.549 0.389 0.357 1.0 S S9 1 0.214 0.701 0.388 1.0 [/CIF]

Li9Mn2Co5O16

P1

triclinic

Li9Mn2Co5O16 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(2), and one O(4) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)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 Li(6)O6 octahedra, an edgeedge with one Li(9)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(5)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(14), one O(2), one O(3), and one O(4) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)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 Li(6)O6 octahedra, an edgeedge with one Li(9)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(5)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(15), one O(2), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)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, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the sixth Li site, Li(6) is bonded to one O(13), one O(14), one O(16), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)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, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(5), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the eighth Li site, Li(8) is bonded to one O(11), one O(15), one O(16), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(16), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two 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(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(14), one O(15), one O(16), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(16), one O(3), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom to form CoO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(15), one O(3), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two 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(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fourth Co site, Co(4) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fifth Co site, Co(5) is bonded to one O(10), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(9), one Mn(1), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(13)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), one Li(9), one Co(1), and one Co(4) atom to form OLi4Co2 octahedra that share a cornercorner with one O(15)Li3Mn2Co octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(10)Li3Co3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(13)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(6), one Co(1), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(15)Li3Mn2Co octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(10)Li3Co3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(5), one Li(6), one Li(7), one Co(1), one Co(2), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li4Co2 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one Li(8), one Co(2), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li4Co2 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(5)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(7), one Li(8), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn2Co octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(8)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(3), one Li(7), one Li(8), one Mn(1), one Mn(2), and one Co(5) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn2Co octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(7)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(7), one Li(9), one Co(3), and one Co(4) atom to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(11)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(12)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(8), one Li(9), one Co(1), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(9)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(10)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Li(6), one Mn(2), one Co(2), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li4MnCo octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(14)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Li(6), one Mn(1), one Co(2), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li4MnCo octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifteenth O site, O(15) is bonded to one Li(5), one Li(7), one Li(8), one Mn(1), one Mn(2), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixteenth O site, O(16) is bonded to one Li(6), one Li(7), one Li(8), one Li(9), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(15)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-8°.

Li9Mn2Co5O16 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(10) bond length is 2.03 Å. The Li(1)-O(11) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(7) bond length is 2.16 Å. The Li(1)-O(9) bond length is 2.04 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), one O(13), one O(2), and one O(4) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)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 Li(6)O6 octahedra, an edgeedge with one Li(9)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(5)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(2)-O(1) bond length is 2.07 Å. The Li(2)-O(10) bond length is 2.17 Å. The Li(2)-O(12) bond length is 2.09 Å. The Li(2)-O(13) bond length is 2.15 Å. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(4) bond length is 2.09 Å. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(2)O6 octahedra, a cornercorner with one Co(5)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(3)-O(1) bond length is 2.12 Å. The Li(3)-O(11) bond length is 1.97 Å. The Li(3)-O(12) bond length is 2.01 Å. The Li(3)-O(3) bond length is 2.11 Å. The Li(3)-O(8) bond length is 2.15 Å. The Li(3)-O(9) bond length is 1.97 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(14), one O(2), one O(3), and one O(4) atom to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(4)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 Li(6)O6 octahedra, an edgeedge with one Li(9)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(5)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(4)-O(10) bond length is 2.18 Å. The Li(4)-O(12) bond length is 2.07 Å. The Li(4)-O(14) bond length is 2.15 Å. The Li(4)-O(2) bond length is 2.02 Å. The Li(4)-O(3) bond length is 2.07 Å. The Li(4)-O(4) bond length is 2.11 Å. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(15), one O(2), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)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, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Li(5)-O(13) bond length is 2.11 Å. The Li(5)-O(14) bond length is 2.12 Å. The Li(5)-O(15) bond length is 2.13 Å. The Li(5)-O(2) bond length is 1.90 Å. The Li(5)-O(5) bond length is 2.08 Å. The Li(5)-O(6) bond length is 2.07 Å. In the sixth Li site, Li(6) is bonded to one O(13), one O(14), one O(16), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share a cornercorner with one Li(9)O6 octahedra, a cornercorner with one Co(3)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(5)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)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, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(6)-O(13) bond length is 2.12 Å. The Li(6)-O(14) bond length is 2.11 Å. The Li(6)-O(16) bond length is 2.04 Å. The Li(6)-O(4) bond length is 2.02 Å. The Li(6)-O(5) bond length is 2.07 Å. The Li(6)-O(6) bond length is 2.09 Å. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(5), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Li(7)-O(15) bond length is 2.12 Å. The Li(7)-O(16) bond length is 2.07 Å. The Li(7)-O(5) bond length is 2.16 Å. The Li(7)-O(7) bond length is 2.06 Å. The Li(7)-O(8) bond length is 2.15 Å. The Li(7)-O(9) bond length is 1.98 Å. In the eighth Li site, Li(8) is bonded to one O(11), one O(15), one O(16), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share a cornercorner with one Co(1)O6 octahedra, a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Li(8)-O(11) bond length is 1.99 Å. The Li(8)-O(15) bond length is 2.10 Å. The Li(8)-O(16) bond length is 2.07 Å. The Li(8)-O(6) bond length is 2.16 Å. The Li(8)-O(7) bond length is 2.08 Å. The Li(8)-O(8) bond length is 2.15 Å. In the ninth Li site, Li(9) is bonded to one O(1), one O(11), one O(16), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two 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(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. The Li(9)-O(1) bond length is 2.06 Å. The Li(9)-O(11) bond length is 1.98 Å. The Li(9)-O(16) bond length is 2.12 Å. The Li(9)-O(2) bond length is 1.93 Å. The Li(9)-O(3) bond length is 2.06 Å. The Li(9)-O(9) bond length is 1.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(14), one O(15), one O(16), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Mn(1)-O(1) bond length is 1.82 Å. The Mn(1)-O(14) bond length is 1.95 Å. The Mn(1)-O(15) bond length is 1.92 Å. The Mn(1)-O(16) bond length is 1.89 Å. The Mn(1)-O(7) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.92 Å. In the second Mn site, Mn(2) is bonded to one O(13), one O(15), one O(16), one O(3), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Li(8)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The Mn(2)-O(13) bond length is 1.95 Å. The Mn(2)-O(15) bond length is 1.92 Å. The Mn(2)-O(16) bond length is 1.89 Å. The Mn(2)-O(3) bond length is 1.82 Å. The Mn(2)-O(7) bond length is 1.94 Å. The Mn(2)-O(8) bond length is 1.92 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom to form CoO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Co(1)-O(10) bond length is 1.92 Å. The Co(1)-O(11) bond length is 1.90 Å. The Co(1)-O(12) bond length is 1.94 Å. The Co(1)-O(2) bond length is 1.90 Å. The Co(1)-O(4) bond length is 1.92 Å. The Co(1)-O(5) bond length is 1.95 Å. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Co(2)-O(12) bond length is 1.89 Å. The Co(2)-O(13) bond length is 1.93 Å. The Co(2)-O(14) bond length is 1.93 Å. The Co(2)-O(5) bond length is 1.91 Å. The Co(2)-O(6) bond length is 1.91 Å. The Co(2)-O(7) bond length is 1.93 Å. In the third Co site, Co(3) is bonded to one O(1), one O(11), one O(15), one O(3), one O(4), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(5)O6 octahedra, a cornercorner with one Li(6)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two 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(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Co(3)-O(1) bond length is 1.95 Å. The Co(3)-O(11) bond length is 1.89 Å. The Co(3)-O(15) bond length is 1.95 Å. The Co(3)-O(3) bond length is 1.95 Å. The Co(3)-O(4) bond length is 1.90 Å. The Co(3)-O(9) bond length is 1.89 Å. In the fourth Co site, Co(4) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form CoO6 octahedra that share a cornercorner with one Li(7)O6 octahedra, a cornercorner with one Li(8)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)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 Li(6)O6 octahedra, an edgeedge with one Li(9)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Co(4)-O(10) bond length is 1.92 Å. The Co(4)-O(12) bond length is 1.94 Å. The Co(4)-O(2) bond length is 1.90 Å. The Co(4)-O(4) bond length is 1.92 Å. The Co(4)-O(6) bond length is 1.95 Å. The Co(4)-O(9) bond length is 1.90 Å. In the fifth Co site, Co(5) is bonded to one O(10), one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)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 Li(6)O6 octahedra, an edgeedge with one Li(7)O6 octahedra, an edgeedge with one Li(8)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Co(5)-O(10) bond length is 1.89 Å. The Co(5)-O(13) bond length is 1.93 Å. The Co(5)-O(14) bond length is 1.93 Å. The Co(5)-O(5) bond length is 1.91 Å. The Co(5)-O(6) bond length is 1.91 Å. The Co(5)-O(8) bond length is 1.95 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(9), one Mn(1), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(13)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(3)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), one Li(9), one Co(1), and one Co(4) atom to form OLi4Co2 octahedra that share a cornercorner with one O(15)Li3Mn2Co octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(10)Li3Co3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Li(9), one Mn(2), and one Co(3) atom to form OLi4MnCo octahedra that share a cornercorner with one O(13)Li3MnCo2 octahedra, a cornercorner with one O(14)Li3MnCo2 octahedra, corners with two equivalent O(11)Li4Co2 octahedra, corners with two equivalent O(9)Li4Co2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(1)Li4MnCo octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(6), one Co(1), one Co(3), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(15)Li3Mn2Co octahedra, a cornercorner with one O(16)Li4Mn2 octahedra, corners with two equivalent O(10)Li3Co3 octahedra, corners with two equivalent O(12)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(2)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(5), one Li(6), one Li(7), one Co(1), one Co(2), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li4Co2 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one Li(8), one Co(2), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(11)Li4Co2 octahedra, a cornercorner with one O(9)Li4Co2 octahedra, corners with two equivalent O(13)Li3MnCo2 octahedra, corners with two equivalent O(14)Li3MnCo2 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(5)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(7), one Li(8), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn2Co octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(8)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(3), one Li(7), one Li(8), one Mn(1), one Mn(2), and one Co(5) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(10)Li3Co3 octahedra, a cornercorner with one O(12)Li3Co3 octahedra, corners with two equivalent O(15)Li3Mn2Co octahedra, corners with two equivalent O(16)Li4Mn2 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(7)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(7), one Li(9), one Co(3), and one Co(4) atom to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(11)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(4), and one Co(5) atom to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(12)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(8), one Li(9), one Co(1), and one Co(3) atom to form OLi4Co2 octahedra that share a cornercorner with one O(5)Li3Co3 octahedra, a cornercorner with one O(6)Li3Co3 octahedra, corners with two equivalent O(1)Li4MnCo octahedra, corners with two equivalent O(3)Li4MnCo octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(9)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(4) atom to form OLi3Co3 octahedra that share a cornercorner with one O(7)Li3Mn2Co octahedra, a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3Co3 octahedra, corners with two equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(10)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Li(6), one Mn(2), one Co(2), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li4MnCo octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(14)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Li(6), one Mn(1), one Co(2), and one Co(5) atom to form OLi3MnCo2 octahedra that share a cornercorner with one O(1)Li4MnCo octahedra, a cornercorner with one O(3)Li4MnCo octahedra, corners with two equivalent O(5)Li3Co3 octahedra, corners with two equivalent O(6)Li3Co3 octahedra, an edgeedge with one O(10)Li3Co3 octahedra, an edgeedge with one O(12)Li3Co3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(15)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(16)Li4Mn2 octahedra, and edges with two equivalent O(13)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifteenth O site, O(15) is bonded to one Li(5), one Li(7), one Li(8), one Mn(1), one Mn(2), and one Co(3) atom to form OLi3Mn2Co octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(16)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the sixteenth O site, O(16) is bonded to one Li(6), one Li(7), one Li(8), one Li(9), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(4)Li3Co3 octahedra, a cornercorner with one O(2)Li4Co2 octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra, an edgeedge with one O(5)Li3Co3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(8)Li3Mn2Co octahedra, an edgeedge with one O(13)Li3MnCo2 octahedra, an edgeedge with one O(14)Li3MnCo2 octahedra, an edgeedge with one O(11)Li4Co2 octahedra, an edgeedge with one O(9)Li4Co2 octahedra, an edgeedge with one O(1)Li4MnCo octahedra, an edgeedge with one O(3)Li4MnCo octahedra, and edges with two equivalent O(15)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 2-8°.

[CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.636 _cell_length_b 6.353 _cell_length_c 8.465 _cell_angle_alpha 82.231 _cell_angle_beta 109.457 _cell_angle_gamma 116.329 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 256.095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.746 0.735 0.259 1.0 Li Li1 1 0.259 0.008 0.492 1.0 Li Li2 1 0.251 0.742 0.260 1.0 Li Li3 1 0.737 0.007 0.492 1.0 Li Li4 1 0.746 0.256 0.739 1.0 Li Li5 1 0.245 0.254 0.740 1.0 Li Li6 1 0.266 0.498 0.012 1.0 Li Li7 1 0.746 0.496 0.012 1.0 Li Li8 1 0.509 0.257 0.260 1.0 Mn Mn9 1 0.006 0.002 0.005 1.0 Mn Mn10 1 0.501 0.002 0.005 1.0 Co Co11 1 0.997 0.499 0.498 1.0 Co Co12 1 0.499 0.749 0.748 1.0 Co Co13 1 0.001 0.253 0.249 1.0 Co Co14 1 0.500 0.498 0.498 1.0 Co Co15 1 0.999 0.749 0.748 1.0 O O16 1 0.110 0.006 0.233 1.0 O O17 1 0.637 0.272 0.502 1.0 O O18 1 0.630 0.006 0.233 1.0 O O19 1 0.129 0.271 0.487 1.0 O O20 1 0.133 0.523 0.742 1.0 O O21 1 0.632 0.523 0.742 1.0 O O22 1 0.630 0.770 0.990 1.0 O O23 1 0.132 0.772 0.992 1.0 O O24 1 0.361 0.488 0.260 1.0 O O25 1 0.870 0.728 0.512 1.0 O O26 1 0.887 0.488 0.260 1.0 O O27 1 0.372 0.731 0.512 1.0 O O28 1 0.371 0.980 0.760 1.0 O O29 1 0.870 0.980 0.760 1.0 O O30 1 0.867 0.229 0.005 1.0 O O31 1 0.359 0.224 0.995 1.0 [/CIF]

Li2CrMnO4

Cm

monoclinic

Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form CrO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(3) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(6), one O(8), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(4), one Cr(2), one Mn(1), and one Mn(2) atom to form OLi3Mn2Cr octahedra that share a cornercorner with one O(3)Li3Mn2Cr octahedra, a cornercorner with one O(4)Li3Mn2Cr octahedra, corners with two equivalent O(1)Li3Mn2Cr octahedra, corners with two equivalent O(2)Li3Mn2Cr octahedra, an edgeedge with one O(5)Li3MnCr2 octahedra, an edgeedge with one O(8)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3Mn2Cr octahedra, edges with two equivalent O(4)Li3Mn2Cr octahedra, edges with three equivalent O(6)Li3MnCr2 octahedra, and edges with three equivalent O(7)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Cr(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Cr octahedra that share a cornercorner with one O(3)Li3Mn2Cr octahedra, a cornercorner with one O(4)Li3Mn2Cr octahedra, corners with two equivalent O(1)Li3Mn2Cr octahedra, corners with two equivalent O(2)Li3Mn2Cr octahedra, an edgeedge with one O(6)Li3MnCr2 octahedra, an edgeedge with one O(7)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3Mn2Cr octahedra, edges with two equivalent O(4)Li3Mn2Cr octahedra, edges with three equivalent O(5)Li3MnCr2 octahedra, and edges with three equivalent O(8)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share a cornercorner with one O(1)Li3Mn2Cr octahedra, a cornercorner with one O(2)Li3Mn2Cr octahedra, corners with two equivalent O(3)Li3Mn2Cr octahedra, corners with two equivalent O(4)Li3Mn2Cr octahedra, an edgeedge with one O(6)Li3MnCr2 octahedra, an edgeedge with one O(8)Li3MnCr2 octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with three equivalent O(5)Li3MnCr2 octahedra, and edges with three equivalent O(7)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), and two equivalent Mn(2) atoms to form OLi3Mn2Cr octahedra that share a cornercorner with one O(1)Li3Mn2Cr octahedra, a cornercorner with one O(2)Li3Mn2Cr octahedra, corners with two equivalent O(3)Li3Mn2Cr octahedra, corners with two equivalent O(4)Li3Mn2Cr octahedra, an edgeedge with one O(5)Li3MnCr2 octahedra, an edgeedge with one O(7)Li3MnCr2 octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with three equivalent O(6)Li3MnCr2 octahedra, and edges with three equivalent O(8)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(7)Li3MnCr2 octahedra, a cornercorner with one O(8)Li3MnCr2 octahedra, corners with two equivalent O(5)Li3MnCr2 octahedra, corners with two equivalent O(6)Li3MnCr2 octahedra, an edgeedge with one O(1)Li3Mn2Cr octahedra, an edgeedge with one O(4)Li3Mn2Cr octahedra, edges with two equivalent O(7)Li3MnCr2 octahedra, edges with two equivalent O(8)Li3MnCr2 octahedra, edges with three equivalent O(2)Li3Mn2Cr octahedra, and edges with three equivalent O(3)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Cr(1), one Cr(2), and one Mn(2) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(7)Li3MnCr2 octahedra, a cornercorner with one O(8)Li3MnCr2 octahedra, corners with two equivalent O(5)Li3MnCr2 octahedra, corners with two equivalent O(6)Li3MnCr2 octahedra, an edgeedge with one O(2)Li3Mn2Cr octahedra, an edgeedge with one O(3)Li3Mn2Cr octahedra, edges with two equivalent O(7)Li3MnCr2 octahedra, edges with two equivalent O(8)Li3MnCr2 octahedra, edges with three equivalent O(1)Li3Mn2Cr octahedra, and edges with three equivalent O(4)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(5)Li3MnCr2 octahedra, a cornercorner with one O(6)Li3MnCr2 octahedra, corners with two equivalent O(7)Li3MnCr2 octahedra, corners with two equivalent O(8)Li3MnCr2 octahedra, an edgeedge with one O(2)Li3Mn2Cr octahedra, an edgeedge with one O(4)Li3Mn2Cr octahedra, edges with two equivalent O(5)Li3MnCr2 octahedra, edges with two equivalent O(6)Li3MnCr2 octahedra, edges with three equivalent O(1)Li3Mn2Cr octahedra, and edges with three equivalent O(3)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Cr(1), and one Mn(2) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(5)Li3MnCr2 octahedra, a cornercorner with one O(6)Li3MnCr2 octahedra, corners with two equivalent O(7)Li3MnCr2 octahedra, corners with two equivalent O(8)Li3MnCr2 octahedra, an edgeedge with one O(1)Li3Mn2Cr octahedra, an edgeedge with one O(3)Li3Mn2Cr octahedra, edges with two equivalent O(5)Li3MnCr2 octahedra, edges with two equivalent O(6)Li3MnCr2 octahedra, edges with three equivalent O(2)Li3Mn2Cr octahedra, and edges with three equivalent O(4)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 1-9°.

Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form LiO6 octahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Li(1)-O(2) bond length is 2.30 Å. The Li(1)-O(3) bond length is 2.31 Å. The Li(1)-O(7) bond length is 2.06 Å. The Li(1)-O(8) bond length is 2.06 Å. Both Li(1)-O(5) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Li(2)-O(1) bond length is 2.34 Å. The Li(2)-O(4) bond length is 2.32 Å. The Li(2)-O(7) bond length is 2.06 Å. The Li(2)-O(8) bond length is 2.06 Å. Both Li(2)-O(6) bond lengths are 2.06 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Li(3)-O(3) bond length is 2.06 Å. The Li(3)-O(4) bond length is 2.08 Å. The Li(3)-O(5) bond length is 2.32 Å. The Li(3)-O(8) bond length is 2.27 Å. Both Li(3)-O(2) bond lengths are 2.06 Å. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. The Li(4)-O(3) bond length is 2.05 Å. The Li(4)-O(4) bond length is 2.07 Å. The Li(4)-O(6) bond length is 2.28 Å. The Li(4)-O(7) bond length is 2.38 Å. Both Li(4)-O(1) bond lengths are 2.07 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(8) atoms to form CrO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)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 Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Cr(1)-O(2) bond length is 2.02 Å. The Cr(1)-O(4) bond length is 2.02 Å. The Cr(1)-O(5) bond length is 2.07 Å. The Cr(1)-O(6) bond length is 2.06 Å. Both Cr(1)-O(8) bond lengths are 2.06 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(7) atoms to form CrO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. The Cr(2)-O(1) bond length is 2.01 Å. The Cr(2)-O(3) bond length is 2.01 Å. The Cr(2)-O(5) bond length is 2.06 Å. The Cr(2)-O(6) bond length is 2.05 Å. Both Cr(2)-O(7) bond lengths are 2.07 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(3) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Mn(1)-O(1) bond length is 1.98 Å. The Mn(1)-O(2) bond length is 1.98 Å. The Mn(1)-O(5) bond length is 2.00 Å. The Mn(1)-O(7) bond length is 2.00 Å. Both Mn(1)-O(3) bond lengths are 2.07 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(6), one O(8), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Mn(2)-O(1) bond length is 2.16 Å. The Mn(2)-O(2) bond length is 2.14 Å. The Mn(2)-O(6) bond length is 2.05 Å. The Mn(2)-O(8) bond length is 2.03 Å. Both Mn(2)-O(4) bond lengths are 2.06 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(4), one Cr(2), one Mn(1), and one Mn(2) atom to form OLi3Mn2Cr octahedra that share a cornercorner with one O(3)Li3Mn2Cr octahedra, a cornercorner with one O(4)Li3Mn2Cr octahedra, corners with two equivalent O(1)Li3Mn2Cr octahedra, corners with two equivalent O(2)Li3Mn2Cr octahedra, an edgeedge with one O(5)Li3MnCr2 octahedra, an edgeedge with one O(8)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3Mn2Cr octahedra, edges with two equivalent O(4)Li3Mn2Cr octahedra, edges with three equivalent O(6)Li3MnCr2 octahedra, and edges with three equivalent O(7)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Cr(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Cr octahedra that share a cornercorner with one O(3)Li3Mn2Cr octahedra, a cornercorner with one O(4)Li3Mn2Cr octahedra, corners with two equivalent O(1)Li3Mn2Cr octahedra, corners with two equivalent O(2)Li3Mn2Cr octahedra, an edgeedge with one O(6)Li3MnCr2 octahedra, an edgeedge with one O(7)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3Mn2Cr octahedra, edges with two equivalent O(4)Li3Mn2Cr octahedra, edges with three equivalent O(5)Li3MnCr2 octahedra, and edges with three equivalent O(8)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share a cornercorner with one O(1)Li3Mn2Cr octahedra, a cornercorner with one O(2)Li3Mn2Cr octahedra, corners with two equivalent O(3)Li3Mn2Cr octahedra, corners with two equivalent O(4)Li3Mn2Cr octahedra, an edgeedge with one O(6)Li3MnCr2 octahedra, an edgeedge with one O(8)Li3MnCr2 octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with three equivalent O(5)Li3MnCr2 octahedra, and edges with three equivalent O(7)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Cr(1), and two equivalent Mn(2) atoms to form OLi3Mn2Cr octahedra that share a cornercorner with one O(1)Li3Mn2Cr octahedra, a cornercorner with one O(2)Li3Mn2Cr octahedra, corners with two equivalent O(3)Li3Mn2Cr octahedra, corners with two equivalent O(4)Li3Mn2Cr octahedra, an edgeedge with one O(5)Li3MnCr2 octahedra, an edgeedge with one O(7)Li3MnCr2 octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with three equivalent O(6)Li3MnCr2 octahedra, and edges with three equivalent O(8)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(7)Li3MnCr2 octahedra, a cornercorner with one O(8)Li3MnCr2 octahedra, corners with two equivalent O(5)Li3MnCr2 octahedra, corners with two equivalent O(6)Li3MnCr2 octahedra, an edgeedge with one O(1)Li3Mn2Cr octahedra, an edgeedge with one O(4)Li3Mn2Cr octahedra, edges with two equivalent O(7)Li3MnCr2 octahedra, edges with two equivalent O(8)Li3MnCr2 octahedra, edges with three equivalent O(2)Li3Mn2Cr octahedra, and edges with three equivalent O(3)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Cr(1), one Cr(2), and one Mn(2) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(7)Li3MnCr2 octahedra, a cornercorner with one O(8)Li3MnCr2 octahedra, corners with two equivalent O(5)Li3MnCr2 octahedra, corners with two equivalent O(6)Li3MnCr2 octahedra, an edgeedge with one O(2)Li3Mn2Cr octahedra, an edgeedge with one O(3)Li3Mn2Cr octahedra, edges with two equivalent O(7)Li3MnCr2 octahedra, edges with two equivalent O(8)Li3MnCr2 octahedra, edges with three equivalent O(1)Li3Mn2Cr octahedra, and edges with three equivalent O(4)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(5)Li3MnCr2 octahedra, a cornercorner with one O(6)Li3MnCr2 octahedra, corners with two equivalent O(7)Li3MnCr2 octahedra, corners with two equivalent O(8)Li3MnCr2 octahedra, an edgeedge with one O(2)Li3Mn2Cr octahedra, an edgeedge with one O(4)Li3Mn2Cr octahedra, edges with two equivalent O(5)Li3MnCr2 octahedra, edges with two equivalent O(6)Li3MnCr2 octahedra, edges with three equivalent O(1)Li3Mn2Cr octahedra, and edges with three equivalent O(3)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Cr(1), and one Mn(2) atom to form OLi3MnCr2 octahedra that share a cornercorner with one O(5)Li3MnCr2 octahedra, a cornercorner with one O(6)Li3MnCr2 octahedra, corners with two equivalent O(7)Li3MnCr2 octahedra, corners with two equivalent O(8)Li3MnCr2 octahedra, an edgeedge with one O(1)Li3Mn2Cr octahedra, an edgeedge with one O(3)Li3Mn2Cr octahedra, edges with two equivalent O(5)Li3MnCr2 octahedra, edges with two equivalent O(6)Li3MnCr2 octahedra, edges with three equivalent O(2)Li3Mn2Cr octahedra, and edges with three equivalent O(4)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 1-9°.

[CIF] data_Li2MnCrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.117 _cell_length_b 7.820 _cell_length_c 5.216 _cell_angle_alpha 92.597 _cell_angle_beta 113.241 _cell_angle_gamma 105.259 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnCrO4 _chemical_formula_sum 'Li4 Mn2 Cr2 O8' _cell_volume 146.738 _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 0.626 0.875 0.376 1.0 Li Li1 1 0.124 0.375 0.873 1.0 Li Li2 1 0.252 0.751 0.753 1.0 Li Li3 1 0.747 0.250 0.245 1.0 Mn Mn4 1 0.002 0.998 0.005 1.0 Mn Mn5 1 0.499 0.502 0.496 1.0 Cr Cr6 1 0.874 0.625 0.122 1.0 Cr Cr7 1 0.376 0.125 0.627 1.0 O O8 1 0.249 0.230 0.268 1.0 O O9 1 0.768 0.752 0.784 1.0 O O10 1 0.492 0.009 0.976 1.0 O O11 1 0.991 0.509 0.472 1.0 O O12 1 0.117 0.883 0.351 1.0 O O13 1 0.616 0.382 0.850 1.0 O O14 1 0.886 0.114 0.658 1.0 O O15 1 0.381 0.618 0.144 1.0 [/CIF]

Ca2In

Pnma

orthorhombic

Ca2In is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to five equivalent In(1) atoms. In the second Ca site, Ca(2) is bonded to four equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing CaIn4 tetrahedra. In(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms.

Ca2In is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to five equivalent In(1) atoms. There are three shorter (3.40 Å) and two longer (3.70 Å) Ca(1)-In(1) bond lengths. In the second Ca site, Ca(2) is bonded to four equivalent In(1) atoms to form a mixture of distorted corner and edge-sharing CaIn4 tetrahedra. There are a spread of Ca(2)-In(1) bond distances ranging from 3.23-3.30 Å. In(1) is bonded in a 9-coordinate geometry to four equivalent Ca(2) and five equivalent Ca(1) atoms.

[CIF] data_Ca2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.365 _cell_length_b 7.256 _cell_length_c 9.940 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2In _chemical_formula_sum 'Ca8 In4' _cell_volume 386.970 _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 0.966 0.299 1.0 Ca Ca1 1 0.250 0.034 0.701 1.0 Ca Ca2 1 0.750 0.466 0.201 1.0 Ca Ca3 1 0.250 0.534 0.799 1.0 Ca Ca4 1 0.750 0.827 0.934 1.0 Ca Ca5 1 0.250 0.173 0.066 1.0 Ca Ca6 1 0.750 0.327 0.566 1.0 Ca Ca7 1 0.250 0.673 0.434 1.0 In In8 1 0.750 0.774 0.611 1.0 In In9 1 0.250 0.226 0.389 1.0 In In10 1 0.750 0.274 0.889 1.0 In In11 1 0.250 0.726 0.111 1.0 [/CIF]

MgMn6O7F5

P1

triclinic

MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(7), one F(2), one F(3), and one F(5) atom to form MgO3F3 octahedra that share a cornercorner with one Mn(4)O2F4 octahedra, a cornercorner with one Mn(6)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, a faceface with one Mn(4)O2F4 octahedra, and a faceface with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one F(2), and one F(3) atom. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(6)O3F3 octahedra, and corners with four equivalent Mn(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom to form distorted MnO2F4 octahedra that share a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(4)O2F4 octahedra, and an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(7), one F(2), one F(4), and one F(5) atom to form distorted MnO3F3 octahedra that share a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(4)O2F4 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(6) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(4), and one Mn(6) atom.

MgMn6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(7), one F(2), one F(3), and one F(5) atom to form MgO3F3 octahedra that share a cornercorner with one Mn(4)O2F4 octahedra, a cornercorner with one Mn(6)O3F3 octahedra, corners with two equivalent Mn(5)O3F3 octahedra, a faceface with one Mn(4)O2F4 octahedra, and a faceface with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. The Mg(1)-O(1) bond length is 2.11 Å. The Mg(1)-O(3) bond length is 2.01 Å. The Mg(1)-O(7) bond length is 2.01 Å. The Mg(1)-F(2) bond length is 2.06 Å. The Mg(1)-F(3) bond length is 2.07 Å. The Mg(1)-F(5) bond length is 2.02 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. The Mn(1)-O(1) bond length is 2.55 Å. The Mn(1)-O(2) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.97 Å. The Mn(1)-O(6) bond length is 1.93 Å. The Mn(1)-O(7) bond length is 2.01 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one F(2), and one F(3) atom. The Mn(2)-O(3) bond length is 2.01 Å. The Mn(2)-O(4) bond length is 1.95 Å. The Mn(2)-O(5) bond length is 1.90 Å. The Mn(2)-O(7) bond length is 2.01 Å. The Mn(2)-F(2) bond length is 2.31 Å. The Mn(2)-F(3) bond length is 2.72 Å. In the third Mn site, Mn(3) is bonded to one O(2), one O(4), one O(5), one O(6), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(6)O3F3 octahedra, and corners with four equivalent Mn(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. The Mn(3)-O(2) bond length is 1.96 Å. The Mn(3)-O(4) bond length is 1.97 Å. The Mn(3)-O(5) bond length is 1.93 Å. The Mn(3)-O(6) bond length is 1.99 Å. The Mn(3)-F(1) bond length is 2.42 Å. The Mn(3)-F(4) bond length is 2.26 Å. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom to form distorted MnO2F4 octahedra that share a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, an edgeedge with one Mn(6)O3F3 octahedra, and a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. The Mn(4)-O(3) bond length is 2.16 Å. The Mn(4)-O(5) bond length is 2.00 Å. The Mn(4)-F(1) bond length is 2.01 Å. The Mn(4)-F(2) bond length is 2.08 Å. The Mn(4)-F(3) bond length is 2.27 Å. The Mn(4)-F(5) bond length is 2.37 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(4)O2F4 octahedra, and an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-49°. The Mn(5)-O(1) bond length is 1.96 Å. The Mn(5)-O(4) bond length is 1.93 Å. The Mn(5)-O(6) bond length is 1.93 Å. The Mn(5)-F(1) bond length is 2.14 Å. The Mn(5)-F(3) bond length is 2.14 Å. The Mn(5)-F(4) bond length is 2.23 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(7), one F(2), one F(4), and one F(5) atom to form distorted MnO3F3 octahedra that share a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, an edgeedge with one Mn(4)O2F4 octahedra, an edgeedge with one Mn(5)O3F3 octahedra, and a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. The Mn(6)-O(1) bond length is 1.94 Å. The Mn(6)-O(2) bond length is 1.92 Å. The Mn(6)-O(7) bond length is 2.07 Å. The Mn(6)-F(2) bond length is 2.33 Å. The Mn(6)-F(4) bond length is 2.06 Å. The Mn(6)-F(5) bond length is 2.00 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(6) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(4), and one Mn(6) atom.

[CIF] data_MgMn6O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.311 _cell_length_b 7.702 _cell_length_c 5.820 _cell_angle_alpha 97.373 _cell_angle_beta 100.347 _cell_angle_gamma 82.940 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6O7F5 _chemical_formula_sum 'Mg1 Mn6 O7 F5' _cell_volume 231.058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.011 0.837 0.350 1.0 Mn Mn1 1 0.517 0.018 0.470 1.0 Mn Mn2 1 0.511 0.658 0.166 1.0 Mn Mn3 1 0.496 0.328 0.838 1.0 Mn Mn4 1 0.961 0.638 0.719 1.0 Mn Mn5 1 0.996 0.323 0.330 1.0 Mn Mn6 1 0.008 0.020 0.972 1.0 O O7 1 0.866 0.091 0.257 1.0 O O8 1 0.697 0.101 0.776 1.0 O O9 1 0.698 0.779 0.462 1.0 O O10 1 0.712 0.430 0.121 1.0 O O11 1 0.309 0.557 0.888 1.0 O O12 1 0.304 0.236 0.528 1.0 O O13 1 0.298 0.891 0.197 1.0 F F14 1 0.792 0.415 0.615 1.0 F F15 1 0.823 0.769 0.014 1.0 F F16 1 0.138 0.576 0.387 1.0 F F17 1 0.210 0.238 0.031 1.0 F F18 1 0.153 0.895 0.693 1.0 [/CIF]

Cu2WSe4

P-42m

tetragonal

Cu2WSe4 crystallizes in the tetragonal P-42m space group. W(1) is bonded to four equivalent Se(1) atoms to form WSe4 tetrahedra that share corners with eight equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent W(1)Se4 tetrahedra and corners with four equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded in a trigonal non-coplanar geometry to one W(1) and two equivalent Cu(1) atoms.

Cu2WSe4 crystallizes in the tetragonal P-42m space group. W(1) is bonded to four equivalent Se(1) atoms to form WSe4 tetrahedra that share corners with eight equivalent Cu(1)Se4 tetrahedra. All W(1)-Se(1) bond lengths are 2.37 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent W(1)Se4 tetrahedra and corners with four equivalent Cu(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.44 Å. Se(1) is bonded in a trigonal non-coplanar geometry to one W(1) and two equivalent Cu(1) atoms.

[CIF] data_Cu2WSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.627 _cell_length_b 5.627 _cell_length_c 5.391 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2WSe4 _chemical_formula_sum 'Cu2 W1 Se4' _cell_volume 170.699 _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 Cu Cu0 1 0.500 0.000 0.500 1.0 Cu Cu1 1 0.000 0.500 0.500 1.0 W W2 1 0.000 0.000 0.000 1.0 Se Se3 1 0.250 0.750 0.238 1.0 Se Se4 1 0.750 0.250 0.238 1.0 Se Se5 1 0.250 0.250 0.762 1.0 Se Se6 1 0.750 0.750 0.762 1.0 [/CIF]

Dy3AlN

Pm-3m

cubic

Dy3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Dy(1) is bonded in a linear geometry to four equivalent Al(1) and two equivalent N(1) atoms. Al(1) is bonded to twelve equivalent Dy(1) atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent Al(1)Dy12 cuboctahedra, faces with six equivalent Al(1)Dy12 cuboctahedra, and faces with eight equivalent N(1)Dy6 octahedra. N(1) is bonded to six equivalent Dy(1) atoms to form NDy6 octahedra that share corners with six equivalent N(1)Dy6 octahedra and faces with eight equivalent Al(1)Dy12 cuboctahedra. The corner-sharing octahedra are not tilted.

Dy3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Dy(1) is bonded in a linear geometry to four equivalent Al(1) and two equivalent N(1) atoms. All Dy(1)-Al(1) bond lengths are 3.36 Å. Both Dy(1)-N(1) bond lengths are 2.38 Å. Al(1) is bonded to twelve equivalent Dy(1) atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent Al(1)Dy12 cuboctahedra, faces with six equivalent Al(1)Dy12 cuboctahedra, and faces with eight equivalent N(1)Dy6 octahedra. N(1) is bonded to six equivalent Dy(1) atoms to form NDy6 octahedra that share corners with six equivalent N(1)Dy6 octahedra and faces with eight equivalent Al(1)Dy12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Dy3AlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.751 _cell_length_b 4.751 _cell_length_c 4.751 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3AlN _chemical_formula_sum 'Dy3 Al1 N1' _cell_volume 107.235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.500 0.500 0.000 1.0 Dy Dy1 1 0.500 0.000 0.500 1.0 Dy Dy2 1 0.000 0.500 0.500 1.0 Al Al3 1 0.000 0.000 0.000 1.0 N N4 1 0.500 0.500 0.500 1.0 [/CIF]

Mn3Fe3(PO4)4

P2_1

monoclinic

Mn3Fe3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(14), one O(6), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(14), one O(5), and one O(8) atom to form distorted MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-63°. In the third Mn site, Mn(3) is bonded to one O(12), one O(13), one O(2), one O(6), and one O(7) atom to form distorted MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-71°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(15), one O(16), one O(3), one O(4), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Mn(2)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(15), one O(16), one O(3), one O(4), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Mn(3)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(5), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Mn(2)O5 square pyramid, a cornercorner with one Mn(3)O5 square pyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, and a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 56-61°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Mn(2)O5 square pyramid, a cornercorner with one Mn(3)O5 square pyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, and a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-67°. In the third P site, P(3) is bonded to one O(11), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O5 square pyramid, corners with two equivalent Mn(2)O5 square pyramids, a cornercorner with one Fe(1)O5 trigonal bipyramid, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(12), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)O5 square pyramid, corners with two equivalent Mn(3)O5 square pyramids, a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Fe(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(2), one Fe(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Mn(3) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom.

Mn3Fe3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(14), one O(6), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(2)O5 square pyramids, corners with two equivalent Mn(3)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(4)O4 tetrahedra. The Mn(1)-O(1) bond length is 2.07 Å. The Mn(1)-O(10) bond length is 2.28 Å. The Mn(1)-O(12) bond length is 2.34 Å. The Mn(1)-O(14) bond length is 2.56 Å. The Mn(1)-O(6) bond length is 2.34 Å. The Mn(1)-O(9) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(14), one O(5), and one O(8) atom to form distorted MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-63°. The Mn(2)-O(1) bond length is 2.44 Å. The Mn(2)-O(11) bond length is 2.03 Å. The Mn(2)-O(14) bond length is 2.11 Å. The Mn(2)-O(5) bond length is 2.03 Å. The Mn(2)-O(8) bond length is 2.37 Å. In the third Mn site, Mn(3) is bonded to one O(12), one O(13), one O(2), one O(6), and one O(7) atom to form distorted MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-71°. The Mn(3)-O(12) bond length is 2.04 Å. The Mn(3)-O(13) bond length is 2.08 Å. The Mn(3)-O(2) bond length is 2.55 Å. The Mn(3)-O(6) bond length is 2.02 Å. The Mn(3)-O(7) bond length is 2.31 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(15), one O(16), one O(3), one O(4), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Mn(2)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. The Fe(1)-O(15) bond length is 2.22 Å. The Fe(1)-O(16) bond length is 2.06 Å. The Fe(1)-O(3) bond length is 2.26 Å. The Fe(1)-O(4) bond length is 2.13 Å. The Fe(1)-O(8) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(15), one O(16), one O(3), one O(4), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share a cornercorner with one Mn(3)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Fe(2)-O(15) bond length is 2.05 Å. The Fe(2)-O(16) bond length is 2.20 Å. The Fe(2)-O(3) bond length is 2.13 Å. The Fe(2)-O(4) bond length is 2.25 Å. The Fe(2)-O(7) bond length is 2.10 Å. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(5), and one O(9) atom. The Fe(3)-O(10) bond length is 2.06 Å. The Fe(3)-O(11) bond length is 2.30 Å. The Fe(3)-O(2) bond length is 2.02 Å. The Fe(3)-O(5) bond length is 2.20 Å. The Fe(3)-O(9) bond length is 2.22 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(15), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Mn(2)O5 square pyramid, a cornercorner with one Mn(3)O5 square pyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, and a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 56-61°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(15) bond length is 1.57 Å. The P(1)-O(9) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one Mn(2)O5 square pyramid, a cornercorner with one Mn(3)O5 square pyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, and a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-67°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(14) bond length is 1.54 Å. The P(2)-O(16) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(11), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(3)O5 square pyramid, corners with two equivalent Mn(2)O5 square pyramids, a cornercorner with one Fe(1)O5 trigonal bipyramid, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.55 Å. The P(3)-O(5) bond length is 1.56 Å. The P(3)-O(7) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(12), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)O5 square pyramid, corners with two equivalent Mn(3)O5 square pyramids, a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and an edgeedge with one Mn(1)O6 octahedra. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(4) bond length is 1.55 Å. The P(4)-O(6) bond length is 1.55 Å. The P(4)-O(8) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(3), one Fe(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(2), one Fe(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Mn(3) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom.

[CIF] data_Mn3Fe3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.479 _cell_length_b 6.340 _cell_length_c 8.950 _cell_angle_alpha 80.737 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Fe3(PO4)4 _chemical_formula_sum 'Mn6 Fe6 P8 O32' _cell_volume 642.903 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.615 0.597 0.061 1.0 Mn Mn1 1 0.115 0.403 0.939 1.0 Mn Mn2 1 0.428 0.417 0.727 1.0 Mn Mn3 1 0.928 0.583 0.273 1.0 Mn Mn4 1 0.570 0.080 0.280 1.0 Mn Mn5 1 0.070 0.920 0.720 1.0 Fe Fe6 1 0.304 0.637 0.366 1.0 Fe Fe7 1 0.804 0.363 0.634 1.0 Fe Fe8 1 0.696 0.862 0.633 1.0 Fe Fe9 1 0.196 0.138 0.367 1.0 Fe Fe10 1 0.386 0.887 0.929 1.0 Fe Fe11 1 0.886 0.113 0.071 1.0 P P12 1 0.361 0.371 0.092 1.0 P P13 1 0.861 0.629 0.908 1.0 P P14 1 0.640 0.130 0.908 1.0 P P15 1 0.140 0.870 0.092 1.0 P P16 1 0.415 0.943 0.607 1.0 P P17 1 0.915 0.057 0.393 1.0 P P18 1 0.585 0.557 0.393 1.0 P P19 1 0.085 0.443 0.607 1.0 O O20 1 0.294 0.366 0.942 1.0 O O21 1 0.794 0.634 0.058 1.0 O O22 1 0.711 0.132 0.056 1.0 O O23 1 0.211 0.868 0.944 1.0 O O24 1 0.325 0.928 0.480 1.0 O O25 1 0.825 0.072 0.520 1.0 O O26 1 0.675 0.570 0.521 1.0 O O27 1 0.175 0.430 0.479 1.0 O O28 1 0.414 0.736 0.727 1.0 O O29 1 0.914 0.264 0.273 1.0 O O30 1 0.587 0.763 0.274 1.0 O O31 1 0.087 0.237 0.726 1.0 O O32 1 0.539 0.984 0.537 1.0 O O33 1 0.039 0.016 0.463 1.0 O O34 1 0.461 0.516 0.463 1.0 O O35 1 0.961 0.484 0.537 1.0 O O36 1 0.432 0.582 0.074 1.0 O O37 1 0.932 0.418 0.926 1.0 O O38 1 0.564 0.923 0.930 1.0 O O39 1 0.064 0.077 0.070 1.0 O O40 1 0.378 0.116 0.702 1.0 O O41 1 0.878 0.884 0.298 1.0 O O42 1 0.622 0.382 0.300 1.0 O O43 1 0.122 0.618 0.700 1.0 O O44 1 0.434 0.166 0.130 1.0 O O45 1 0.934 0.834 0.870 1.0 O O46 1 0.569 0.340 0.876 1.0 O O47 1 0.069 0.660 0.124 1.0 O O48 1 0.274 0.384 0.225 1.0 O O49 1 0.774 0.616 0.775 1.0 O O50 1 0.722 0.115 0.771 1.0 O O51 1 0.222 0.885 0.229 1.0 [/CIF]

LiEuAs

Pnma

orthorhombic

LiEuAs crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 4-coordinate geometry to six equivalent Eu(1) and four equivalent As(1) atoms. Eu(1) is bonded in a 12-coordinate geometry to six equivalent Li(1) and six equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to four equivalent Li(1) and six equivalent Eu(1) atoms.

LiEuAs crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 4-coordinate geometry to six equivalent Eu(1) and four equivalent As(1) atoms. There are a spread of Li(1)-Eu(1) bond distances ranging from 3.11-3.50 Å. There are a spread of Li(1)-As(1) bond distances ranging from 2.64-2.86 Å. Eu(1) is bonded in a 12-coordinate geometry to six equivalent Li(1) and six equivalent As(1) atoms. There are a spread of Eu(1)-As(1) bond distances ranging from 3.10-3.58 Å. As(1) is bonded in a 9-coordinate geometry to four equivalent Li(1) and six equivalent Eu(1) atoms.

[CIF] data_LiEuAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.449 _cell_length_b 7.453 _cell_length_c 7.947 _cell_angle_alpha 89.994 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiEuAs _chemical_formula_sum 'Li4 Eu4 As4' _cell_volume 263.513 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.157 0.928 1.0 Li Li1 1 0.250 0.657 0.572 1.0 Li Li2 1 0.750 0.843 0.072 1.0 Li Li3 1 0.750 0.343 0.428 1.0 Eu Eu4 1 0.250 0.009 0.296 1.0 Eu Eu5 1 0.250 0.509 0.204 1.0 Eu Eu6 1 0.750 0.991 0.704 1.0 Eu Eu7 1 0.750 0.491 0.796 1.0 As As8 1 0.250 0.274 0.596 1.0 As As9 1 0.250 0.774 0.904 1.0 As As10 1 0.750 0.726 0.404 1.0 As As11 1 0.750 0.226 0.096 1.0 [/CIF]

Tm2FeGa8

P4/mmm

tetragonal

Tm2FeGa8 crystallizes in the tetragonal P4/mmm space group. Tm(1) is bonded to four equivalent Ga(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form TmGa12 cuboctahedra that share corners with eight equivalent Tm(1)Ga12 cuboctahedra, edges with eight equivalent Ga(3)Tm4Ga8 cuboctahedra, faces with four equivalent Ga(3)Tm4Ga8 cuboctahedra, and faces with five equivalent Tm(1)Ga12 cuboctahedra. Fe(1) is bonded in a body-centered cubic geometry to eight Ga(1,1) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Fe(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the second Ga site, Ga(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tm(1), four equivalent Ga(1), and four equivalent Ga(3) atoms. In the third Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Fe(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the fourth Ga site, Ga(3) is bonded to four equivalent Tm(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent Ga(3)Tm4Ga8 cuboctahedra, edges with eight equivalent Tm(1)Ga12 cuboctahedra, faces with four equivalent Tm(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(3)Tm4Ga8 cuboctahedra.

Tm2FeGa8 crystallizes in the tetragonal P4/mmm space group. Tm(1) is bonded to four equivalent Ga(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form TmGa12 cuboctahedra that share corners with eight equivalent Tm(1)Ga12 cuboctahedra, edges with eight equivalent Ga(3)Tm4Ga8 cuboctahedra, faces with four equivalent Ga(3)Tm4Ga8 cuboctahedra, and faces with five equivalent Tm(1)Ga12 cuboctahedra. All Tm(1)-Ga(1) bond lengths are 2.99 Å. All Tm(1)-Ga(2) bond lengths are 2.98 Å. All Tm(1)-Ga(3) bond lengths are 3.02 Å. Fe(1) is bonded in a body-centered cubic geometry to eight Ga(1,1) atoms. All Fe(1)-Ga(1,1) bond lengths are 2.47 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Fe(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.96 Å. There is one shorter (2.58 Å) and four longer (2.98 Å) Ga(1)-Ga(1,1) bond lengths. In the second Ga site, Ga(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tm(1), four equivalent Ga(1), and four equivalent Ga(3) atoms. All Ga(2)-Ga(1) bond lengths are 2.96 Å. All Ga(2)-Ga(3) bond lengths are 3.06 Å. In the third Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Tm(1); two equivalent Fe(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Tm(1) bond lengths are 2.99 Å. All Ga(1)-Ga(1) bond lengths are 2.98 Å. In the fourth Ga site, Ga(3) is bonded to four equivalent Tm(1), four equivalent Ga(2), and four equivalent Ga(3) atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent Ga(3)Tm4Ga8 cuboctahedra, edges with eight equivalent Tm(1)Ga12 cuboctahedra, faces with four equivalent Tm(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(3)Tm4Ga8 cuboctahedra. All Ga(3)-Ga(3) bond lengths are 2.98 Å.

[CIF] data_Tm2Ga8Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.213 _cell_length_b 4.213 _cell_length_c 11.163 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Ga8Fe _chemical_formula_sum 'Tm2 Ga8 Fe1' _cell_volume 198.158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.500 0.500 0.694 1.0 Tm Tm1 1 0.500 0.500 0.306 1.0 Ga Ga2 1 0.000 0.500 0.885 1.0 Ga Ga3 1 0.000 0.000 0.301 1.0 Ga Ga4 1 0.000 0.500 0.115 1.0 Ga Ga5 1 0.500 0.000 0.885 1.0 Ga Ga6 1 0.500 0.000 0.115 1.0 Ga Ga7 1 0.500 0.000 0.500 1.0 Ga Ga8 1 0.000 0.000 0.699 1.0 Ga Ga9 1 0.000 0.500 0.500 1.0 Fe Fe10 1 0.500 0.500 0.000 1.0 [/CIF]

U2Te3

P1

triclinic

U2Te3 is Stibnite structured and crystallizes in the triclinic P1 space group. There are eight inequivalent U sites. In the first U site, U(1) is bonded to one Te(1), one Te(12), one Te(5), two equivalent Te(10), and two equivalent Te(11) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. In the second U site, U(2) is bonded in a 8-coordinate geometry to one Te(4), one Te(5), two equivalent Te(11), two equivalent Te(3), and two equivalent Te(9) atoms. In the third U site, U(3) is bonded to one Te(12), one Te(2), one Te(5), two equivalent Te(8), and two equivalent Te(9) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. In the fourth U site, U(4) is bonded in a 8-coordinate geometry to one Te(10), one Te(3), two equivalent Te(2), two equivalent Te(5), and two equivalent Te(6) atoms. In the fifth U site, U(5) is bonded in a 8-coordinate geometry to one Te(12), one Te(6), two equivalent Te(10), two equivalent Te(7), and two equivalent Te(8) atoms. In the sixth U site, U(6) is bonded to one Te(3), one Te(7), one Te(8), two equivalent Te(2), and two equivalent Te(4) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. In the seventh U site, U(7) is bonded in a 8-coordinate geometry to one Te(7), one Te(9), two equivalent Te(1), two equivalent Te(12), and two equivalent Te(4) atoms. In the eighth U site, U(8) is bonded to one Te(11), one Te(3), one Te(7), two equivalent Te(1), and two equivalent Te(6) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded to one U(1), two equivalent U(7), and two equivalent U(8) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the second Te site, Te(2) is bonded to one U(3), two equivalent U(4), and two equivalent U(6) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one U(4), one U(6), one U(8), and two equivalent U(2) atoms. In the fourth Te site, Te(4) is bonded to one U(2), two equivalent U(6), and two equivalent U(7) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one U(1), one U(2), one U(3), and two equivalent U(4) atoms. In the sixth Te site, Te(6) is bonded to one U(5), two equivalent U(4), and two equivalent U(8) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the seventh Te site, Te(7) is bonded in a 5-coordinate geometry to one U(6), one U(7), one U(8), and two equivalent U(5) atoms. In the eighth Te site, Te(8) is bonded to one U(6), two equivalent U(3), and two equivalent U(5) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the ninth Te site, Te(9) is bonded to one U(7), two equivalent U(2), and two equivalent U(3) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the tenth Te site, Te(10) is bonded to one U(4), two equivalent U(1), and two equivalent U(5) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the eleventh Te site, Te(11) is bonded to one U(8), two equivalent U(1), and two equivalent U(2) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the twelfth Te site, Te(12) is bonded in a 5-coordinate geometry to one U(1), one U(3), one U(5), and two equivalent U(7) atoms.

U2Te3 is Stibnite structured and crystallizes in the triclinic P1 space group. There are eight inequivalent U sites. In the first U site, U(1) is bonded to one Te(1), one Te(12), one Te(5), two equivalent Te(10), and two equivalent Te(11) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. The U(1)-Te(1) bond length is 3.19 Å. The U(1)-Te(12) bond length is 3.20 Å. The U(1)-Te(5) bond length is 3.22 Å. There is one shorter (3.17 Å) and one longer (3.18 Å) U(1)-Te(10) bond length. There is one shorter (3.17 Å) and one longer (3.18 Å) U(1)-Te(11) bond length. In the second U site, U(2) is bonded in a 8-coordinate geometry to one Te(4), one Te(5), two equivalent Te(11), two equivalent Te(3), and two equivalent Te(9) atoms. The U(2)-Te(4) bond length is 3.31 Å. The U(2)-Te(5) bond length is 3.82 Å. There is one shorter (3.22 Å) and one longer (3.24 Å) U(2)-Te(11) bond length. Both U(2)-Te(3) bond lengths are 3.25 Å. There is one shorter (3.24 Å) and one longer (3.25 Å) U(2)-Te(9) bond length. In the third U site, U(3) is bonded to one Te(12), one Te(2), one Te(5), two equivalent Te(8), and two equivalent Te(9) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. The U(3)-Te(12) bond length is 3.23 Å. The U(3)-Te(2) bond length is 3.20 Å. The U(3)-Te(5) bond length is 3.20 Å. Both U(3)-Te(8) bond lengths are 3.17 Å. There is one shorter (3.17 Å) and one longer (3.18 Å) U(3)-Te(9) bond length. In the fourth U site, U(4) is bonded in a 8-coordinate geometry to one Te(10), one Te(3), two equivalent Te(2), two equivalent Te(5), and two equivalent Te(6) atoms. The U(4)-Te(10) bond length is 3.32 Å. The U(4)-Te(3) bond length is 3.75 Å. There is one shorter (3.22 Å) and one longer (3.23 Å) U(4)-Te(2) bond length. There is one shorter (3.24 Å) and one longer (3.25 Å) U(4)-Te(5) bond length. There is one shorter (3.24 Å) and one longer (3.25 Å) U(4)-Te(6) bond length. In the fifth U site, U(5) is bonded in a 8-coordinate geometry to one Te(12), one Te(6), two equivalent Te(10), two equivalent Te(7), and two equivalent Te(8) atoms. The U(5)-Te(12) bond length is 3.75 Å. The U(5)-Te(6) bond length is 3.32 Å. Both U(5)-Te(10) bond lengths are 3.24 Å. Both U(5)-Te(7) bond lengths are 3.26 Å. There is one shorter (3.21 Å) and one longer (3.22 Å) U(5)-Te(8) bond length. In the sixth U site, U(6) is bonded to one Te(3), one Te(7), one Te(8), two equivalent Te(2), and two equivalent Te(4) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. The U(6)-Te(3) bond length is 3.23 Å. The U(6)-Te(7) bond length is 3.18 Å. The U(6)-Te(8) bond length is 3.20 Å. Both U(6)-Te(2) bond lengths are 3.17 Å. There is one shorter (3.17 Å) and one longer (3.19 Å) U(6)-Te(4) bond length. In the seventh U site, U(7) is bonded in a 8-coordinate geometry to one Te(7), one Te(9), two equivalent Te(1), two equivalent Te(12), and two equivalent Te(4) atoms. The U(7)-Te(7) bond length is 3.80 Å. The U(7)-Te(9) bond length is 3.31 Å. There is one shorter (3.22 Å) and one longer (3.23 Å) U(7)-Te(1) bond length. There is one shorter (3.24 Å) and one longer (3.26 Å) U(7)-Te(12) bond length. Both U(7)-Te(4) bond lengths are 3.24 Å. In the eighth U site, U(8) is bonded to one Te(11), one Te(3), one Te(7), two equivalent Te(1), and two equivalent Te(6) atoms to form a mixture of distorted edge and corner-sharing UTe7 pentagonal bipyramids. The U(8)-Te(11) bond length is 3.19 Å. The U(8)-Te(3) bond length is 3.20 Å. The U(8)-Te(7) bond length is 3.22 Å. There is one shorter (3.16 Å) and one longer (3.17 Å) U(8)-Te(1) bond length. There is one shorter (3.17 Å) and one longer (3.18 Å) U(8)-Te(6) bond length. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded to one U(1), two equivalent U(7), and two equivalent U(8) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the second Te site, Te(2) is bonded to one U(3), two equivalent U(4), and two equivalent U(6) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one U(4), one U(6), one U(8), and two equivalent U(2) atoms. In the fourth Te site, Te(4) is bonded to one U(2), two equivalent U(6), and two equivalent U(7) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one U(1), one U(2), one U(3), and two equivalent U(4) atoms. In the sixth Te site, Te(6) is bonded to one U(5), two equivalent U(4), and two equivalent U(8) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the seventh Te site, Te(7) is bonded in a 5-coordinate geometry to one U(6), one U(7), one U(8), and two equivalent U(5) atoms. In the eighth Te site, Te(8) is bonded to one U(6), two equivalent U(3), and two equivalent U(5) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the ninth Te site, Te(9) is bonded to one U(7), two equivalent U(2), and two equivalent U(3) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the tenth Te site, Te(10) is bonded to one U(4), two equivalent U(1), and two equivalent U(5) atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the eleventh Te site, Te(11) is bonded to one U(8), two equivalent U(1), and two equivalent U(2) atoms to form a mixture of edge and corner-sharing TeU5 square pyramids. In the twelfth Te site, Te(12) is bonded in a 5-coordinate geometry to one U(1), one U(3), one U(5), and two equivalent U(7) atoms.

[CIF] data_U2Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.400 _cell_length_b 12.039 _cell_length_c 12.226 _cell_angle_alpha 90.109 _cell_angle_beta 90.004 _cell_angle_gamma 90.012 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Te3 _chemical_formula_sum 'U8 Te12' _cell_volume 647.603 _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 U U0 1 0.251 0.313 0.012 1.0 U U1 1 0.252 0.504 0.695 1.0 U U2 1 0.253 0.187 0.513 1.0 U U3 1 0.749 0.002 0.805 1.0 U U4 1 0.249 0.998 0.196 1.0 U U5 1 0.747 0.813 0.486 1.0 U U6 1 0.750 0.496 0.305 1.0 U U7 1 0.752 0.687 0.988 1.0 Te Te8 1 0.250 0.555 0.121 1.0 Te Te9 1 0.248 0.945 0.620 1.0 Te Te10 1 0.752 0.701 0.726 1.0 Te Te11 1 0.250 0.625 0.452 1.0 Te Te12 1 0.247 0.198 0.775 1.0 Te Te13 1 0.251 0.874 0.953 1.0 Te Te14 1 0.749 0.801 0.226 1.0 Te Te15 1 0.751 0.055 0.379 1.0 Te Te16 1 0.752 0.374 0.547 1.0 Te Te17 1 0.749 0.126 0.047 1.0 Te Te18 1 0.750 0.446 0.879 1.0 Te Te19 1 0.246 0.300 0.274 1.0 [/CIF]

Pr2Zn5Pb

Cmcm

orthorhombic

Pr2Zn5Pb crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 15-coordinate geometry to one Zn(3), six equivalent Zn(1), six equivalent Zn(2), and two equivalent Pb(1) atoms. In the second Pr site, Pr(2) is bonded in a 14-coordinate geometry to two equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(3), and four equivalent Pb(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to one Pr(2), three equivalent Pr(1), one Zn(1), two equivalent Zn(3), and three equivalent Zn(2) atoms. In the second Zn site, Zn(2) is bonded in a 1-coordinate geometry to two equivalent Pr(2), three equivalent Pr(1), three equivalent Zn(1), and one Pb(1) atom. In the third Zn site, Zn(3) is bonded in a distorted single-bond geometry to one Pr(1), four equivalent Pr(2), four equivalent Zn(1), and one Pb(1) atom. Pb(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), four equivalent Pr(2), one Zn(3), and two equivalent Zn(2) atoms.

Pr2Zn5Pb crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 15-coordinate geometry to one Zn(3), six equivalent Zn(1), six equivalent Zn(2), and two equivalent Pb(1) atoms. The Pr(1)-Zn(3) bond length is 3.11 Å. There are four shorter (3.16 Å) and two longer (3.30 Å) Pr(1)-Zn(1) bond lengths. There are four shorter (3.20 Å) and two longer (3.30 Å) Pr(1)-Zn(2) bond lengths. Both Pr(1)-Pb(1) bond lengths are 3.38 Å. In the second Pr site, Pr(2) is bonded in a 14-coordinate geometry to two equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(3), and four equivalent Pb(1) atoms. Both Pr(2)-Zn(1) bond lengths are 3.26 Å. All Pr(2)-Zn(2) bond lengths are 3.47 Å. All Pr(2)-Zn(3) bond lengths are 3.67 Å. All Pr(2)-Pb(1) bond lengths are 3.32 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to one Pr(2), three equivalent Pr(1), one Zn(1), two equivalent Zn(3), and three equivalent Zn(2) atoms. The Zn(1)-Zn(1) bond length is 2.55 Å. Both Zn(1)-Zn(3) bond lengths are 2.88 Å. There are two shorter (2.54 Å) and one longer (2.75 Å) Zn(1)-Zn(2) bond length. In the second Zn site, Zn(2) is bonded in a 1-coordinate geometry to two equivalent Pr(2), three equivalent Pr(1), three equivalent Zn(1), and one Pb(1) atom. The Zn(2)-Pb(1) bond length is 2.78 Å. In the third Zn site, Zn(3) is bonded in a distorted single-bond geometry to one Pr(1), four equivalent Pr(2), four equivalent Zn(1), and one Pb(1) atom. The Zn(3)-Pb(1) bond length is 2.72 Å. Pb(1) is bonded in a 9-coordinate geometry to two equivalent Pr(1), four equivalent Pr(2), one Zn(3), and two equivalent Zn(2) atoms.

[CIF] data_Pr2Zn5Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.651 _cell_length_b 8.651 _cell_length_c 9.116 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 150.047 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Zn5Pb _chemical_formula_sum 'Pr4 Zn10 Pb2' _cell_volume 340.617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.205 0.795 0.250 1.0 Pr Pr1 1 0.795 0.205 0.750 1.0 Pr Pr2 1 0.000 0.000 0.500 1.0 Pr Pr3 1 0.000 0.000 0.000 1.0 Zn Zn4 1 0.815 0.185 0.390 1.0 Zn Zn5 1 0.185 0.815 0.610 1.0 Zn Zn6 1 0.815 0.185 0.110 1.0 Zn Zn7 1 0.185 0.815 0.890 1.0 Zn Zn8 1 0.659 0.341 0.487 1.0 Zn Zn9 1 0.341 0.659 0.513 1.0 Zn Zn10 1 0.659 0.341 0.013 1.0 Zn Zn11 1 0.341 0.659 0.987 1.0 Zn Zn12 1 0.391 0.609 0.250 1.0 Zn Zn13 1 0.609 0.391 0.750 1.0 Pb Pb14 1 0.554 0.446 0.250 1.0 Pb Pb15 1 0.446 0.554 0.750 1.0 [/CIF]

Rb3YF6

I4/mmm

tetragonal

Rb3YF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Y(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Rb(1) and one Y(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Rb(2) and one Y(1) atom.

Rb3YF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. All Rb(1)-F(1) bond lengths are 2.79 Å. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Both Rb(2)-F(2) bond lengths are 2.60 Å. Y(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. Both Y(1)-F(2) bond lengths are 2.22 Å. All Y(1)-F(1) bond lengths are 2.18 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Rb(1) and one Y(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Rb(2) and one Y(1) atom.

[CIF] data_Rb3YF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.000 _cell_length_b 7.000 _cell_length_c 7.000 _cell_angle_alpha 92.893 _cell_angle_beta 118.344 _cell_angle_gamma 118.344 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3YF6 _chemical_formula_sum 'Rb3 Y1 F6' _cell_volume 248.243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.250 0.750 1.0 Rb Rb1 1 0.500 0.750 0.250 1.0 Rb Rb2 1 0.000 0.500 0.500 1.0 Y Y3 1 0.000 0.000 0.000 1.0 F F4 1 0.696 0.696 0.000 1.0 F F5 1 0.696 0.000 0.696 1.0 F F6 1 0.304 0.000 0.304 1.0 F F7 1 0.304 0.304 0.000 1.0 F F8 1 0.000 0.770 0.770 1.0 F F9 1 0.000 0.230 0.230 1.0 [/CIF]

Li2Cr3FeO8

C2/m

monoclinic

Li2Cr3FeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Fe(1) atom.

Li2Cr3FeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Li(1)-O(1) bond lengths are 2.22 Å. All Li(1)-O(2) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Both Li(2)-O(3) bond lengths are 2.20 Å. All Li(2)-O(2) bond lengths are 2.19 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Cr(1)-O(1) bond lengths are 1.96 Å. Both Cr(1)-O(2) bond lengths are 1.94 Å. Both Cr(1)-O(3) bond lengths are 1.95 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Cr(2)-O(1) bond lengths are 2.03 Å. All Cr(2)-O(2) bond lengths are 2.03 Å. Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Both Fe(1)-O(3) bond lengths are 2.06 Å. All Fe(1)-O(2) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Cr(1), and one Fe(1) atom.

[CIF] data_Li2Cr3FeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.930 _cell_length_b 5.930 _cell_length_c 5.995 _cell_angle_alpha 60.452 _cell_angle_beta 60.452 _cell_angle_gamma 59.510 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cr3FeO8 _chemical_formula_sum 'Li2 Cr3 Fe1 O8' _cell_volume 149.494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.500 0.500 0.000 1.0 Cr Cr2 1 0.000 0.500 0.500 1.0 Cr Cr3 1 0.500 0.000 0.500 1.0 Cr Cr4 1 0.500 0.500 0.500 1.0 Fe Fe5 1 0.000 0.000 0.500 1.0 O O6 1 0.739 0.739 0.295 1.0 O O7 1 0.771 0.271 0.712 1.0 O O8 1 0.758 0.758 0.705 1.0 O O9 1 0.271 0.771 0.712 1.0 O O10 1 0.729 0.229 0.288 1.0 O O11 1 0.242 0.242 0.295 1.0 O O12 1 0.229 0.729 0.288 1.0 O O13 1 0.261 0.261 0.705 1.0 [/CIF]

BiOF

Pnma

orthorhombic

BiOF crystallizes in the orthorhombic Pnma space group. Bi(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one F(1) atom. O(1) is bonded to four equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F(1) is bonded in a single-bond geometry to one Bi(1) atom.

BiOF crystallizes in the orthorhombic Pnma space group. Bi(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one F(1) atom. There are three shorter (2.28 Å) and one longer (2.71 Å) Bi(1)-O(1) bond length. The Bi(1)-F(1) bond length is 2.37 Å. O(1) is bonded to four equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F(1) is bonded in a single-bond geometry to one Bi(1) atom.

[CIF] data_BiOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.792 _cell_length_b 6.377 _cell_length_c 7.389 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiOF _chemical_formula_sum 'Bi4 O4 F4' _cell_volume 178.643 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.250 0.220 0.914 1.0 Bi Bi1 1 0.750 0.280 0.414 1.0 Bi Bi2 1 0.250 0.720 0.586 1.0 Bi Bi3 1 0.750 0.780 0.086 1.0 O O4 1 0.750 0.137 0.068 1.0 O O5 1 0.250 0.363 0.568 1.0 O O6 1 0.750 0.637 0.432 1.0 O O7 1 0.250 0.863 0.932 1.0 F F8 1 0.750 0.043 0.661 1.0 F F9 1 0.250 0.457 0.161 1.0 F F10 1 0.750 0.543 0.839 1.0 F F11 1 0.250 0.957 0.339 1.0 [/CIF]

CsW2O6

Fd-3m

cubic

CsW2O6 crystallizes in the cubic Fd-3m space group. Cs(1) is bonded to six equivalent O(1) atoms to form CsO6 octahedra that share corners with twelve equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Cs(1)O6 octahedra and corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-71°. O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent W(1) atoms.

CsW2O6 crystallizes in the cubic Fd-3m space group. Cs(1) is bonded to six equivalent O(1) atoms to form CsO6 octahedra that share corners with twelve equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. All Cs(1)-O(1) bond lengths are 3.27 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Cs(1)O6 octahedra and corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-71°. All W(1)-O(1) bond lengths are 1.93 Å. O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent W(1) atoms.

[CIF] data_Cs(WO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.327 _cell_length_b 7.327 _cell_length_c 7.327 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(WO3)2 _chemical_formula_sum 'Cs2 W4 O12' _cell_volume 278.085 _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 1.000 1.000 0.000 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 W W2 1 0.125 0.625 0.625 1.0 W W3 1 0.625 0.625 0.625 1.0 W W4 1 0.625 0.125 0.625 1.0 W W5 1 0.625 0.625 0.125 1.0 O O6 1 0.565 0.935 0.565 1.0 O O7 1 0.315 0.685 0.315 1.0 O O8 1 0.565 0.565 0.935 1.0 O O9 1 0.935 0.565 0.565 1.0 O O10 1 0.565 0.935 0.935 1.0 O O11 1 0.935 0.935 0.565 1.0 O O12 1 0.935 0.565 0.935 1.0 O O13 1 0.685 0.315 0.315 1.0 O O14 1 0.315 0.685 0.685 1.0 O O15 1 0.685 0.315 0.685 1.0 O O16 1 0.315 0.315 0.685 1.0 O O17 1 0.685 0.685 0.315 1.0 [/CIF]

Mg2TaMoO6

P2_1/m

monoclinic

Mg2TaMoO6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ta(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2), one Ta(1), and one Mo(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and two equivalent Ta(1) atoms to form distorted OMg2Ta2 trigonal pyramids that share corners with two equivalent O(4)Mg2Mo2 tetrahedra and corners with two equivalent O(3)Mg2Ta2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Mg(2), and two equivalent Mo(1) atoms to form distorted OMg2Mo2 tetrahedra that share corners with two equivalent O(4)Mg2Mo2 tetrahedra and corners with two equivalent O(3)Mg2Ta2 trigonal pyramids.

Mg2TaMoO6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(1) atoms. The Mg(1)-O(3) bond length is 2.26 Å. The Mg(1)-O(4) bond length is 2.01 Å. Both Mg(1)-O(1) bond lengths are 2.05 Å. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. The Mg(2)-O(3) bond length is 2.10 Å. The Mg(2)-O(4) bond length is 2.07 Å. Both Mg(2)-O(2) bond lengths are 2.07 Å. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. Both Ta(1)-O(1) bond lengths are 1.96 Å. Both Ta(1)-O(2) bond lengths are 1.99 Å. Both Ta(1)-O(3) bond lengths are 2.09 Å. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. Both Mo(1)-O(1) bond lengths are 2.15 Å. Both Mo(1)-O(2) bond lengths are 2.17 Å. Both Mo(1)-O(4) bond lengths are 2.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ta(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2), one Ta(1), and one Mo(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and two equivalent Ta(1) atoms to form distorted OMg2Ta2 trigonal pyramids that share corners with two equivalent O(4)Mg2Mo2 tetrahedra and corners with two equivalent O(3)Mg2Ta2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(1), one Mg(2), and two equivalent Mo(1) atoms to form distorted OMg2Mo2 tetrahedra that share corners with two equivalent O(4)Mg2Mo2 tetrahedra and corners with two equivalent O(3)Mg2Ta2 trigonal pyramids.

[CIF] data_Mg2TaMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.743 _cell_length_b 5.344 _cell_length_c 5.462 _cell_angle_alpha 88.634 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2TaMoO6 _chemical_formula_sum 'Mg4 Ta2 Mo2 O12' _cell_volume 225.939 _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 0.750 0.006 0.035 1.0 Mg Mg1 1 0.750 0.499 0.549 1.0 Mg Mg2 1 0.250 0.501 0.451 1.0 Mg Mg3 1 0.250 0.994 0.965 1.0 Ta Ta4 1 0.000 0.000 0.500 1.0 Ta Ta5 1 0.500 0.000 0.500 1.0 Mo Mo6 1 0.000 0.500 0.000 1.0 Mo Mo7 1 0.500 0.500 0.000 1.0 O O8 1 0.430 0.157 0.187 1.0 O O9 1 0.569 0.688 0.335 1.0 O O10 1 0.570 0.843 0.813 1.0 O O11 1 0.069 0.312 0.665 1.0 O O12 1 0.250 0.871 0.573 1.0 O O13 1 0.431 0.312 0.665 1.0 O O14 1 0.931 0.688 0.335 1.0 O O15 1 0.070 0.157 0.187 1.0 O O16 1 0.750 0.362 0.906 1.0 O O17 1 0.930 0.843 0.813 1.0 O O18 1 0.250 0.638 0.094 1.0 O O19 1 0.750 0.129 0.427 1.0 [/CIF]

LiSr2LaTaO6

Cm

monoclinic

LiSr2LaTaO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. La(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one La(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one La(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one La(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(1), one La(1), and one Ta(1) atom.

LiSr2LaTaO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. The Li(1)-O(2) bond length is 1.97 Å. Both Li(1)-O(3) bond lengths are 1.97 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. The Sr(1)-O(1) bond length is 2.58 Å. Both Sr(1)-O(2) bond lengths are 2.99 Å. Both Sr(1)-O(4) bond lengths are 2.58 Å. All Sr(1)-O(3) bond lengths are 3.00 Å. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. The Sr(2)-O(2) bond length is 2.48 Å. Both Sr(2)-O(3) bond lengths are 2.48 Å. La(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The La(1)-O(1) bond length is 2.37 Å. The La(1)-O(2) bond length is 2.49 Å. Both La(1)-O(3) bond lengths are 2.49 Å. Both La(1)-O(4) bond lengths are 2.37 Å. Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with six equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. The Ta(1)-O(1) bond length is 1.96 Å. The Ta(1)-O(2) bond length is 2.13 Å. Both Ta(1)-O(3) bond lengths are 2.13 Å. Both Ta(1)-O(4) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one La(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one La(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one La(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(1), one La(1), and one Ta(1) atom.

[CIF] data_Sr2LiLaTaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.899 _cell_length_b 5.899 _cell_length_c 6.720 _cell_angle_alpha 63.799 _cell_angle_beta 63.799 _cell_angle_gamma 59.857 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiLaTaO6 _chemical_formula_sum 'Sr2 Li1 La1 Ta1 O6' _cell_volume 174.023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.718 0.718 0.847 1.0 Sr Sr1 1 0.191 0.191 0.430 1.0 Li Li2 1 0.366 0.366 0.902 1.0 La La3 1 0.517 0.517 0.449 1.0 Ta Ta4 1 0.003 0.003 0.989 1.0 O O5 1 0.780 0.780 0.174 1.0 O O6 1 0.242 0.242 0.753 1.0 O O7 1 0.763 0.242 0.752 1.0 O O8 1 0.264 0.779 0.174 1.0 O O9 1 0.242 0.763 0.752 1.0 O O10 1 0.779 0.264 0.174 1.0 [/CIF]

Mn(IO3)2

P2_12_12_1

orthorhombic

Mn(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing MnO7 pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mn(1), one I(1), and two equivalent I(2) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one I(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent I(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one I(1), and one I(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), one O(5), and two equivalent O(6) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms.

Mn(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing MnO7 pentagonal bipyramids. The Mn(1)-O(1) bond length is 2.48 Å. The Mn(1)-O(2) bond length is 2.24 Å. The Mn(1)-O(3) bond length is 2.30 Å. The Mn(1)-O(5) bond length is 2.21 Å. The Mn(1)-O(6) bond length is 2.16 Å. There is one shorter (2.23 Å) and one longer (2.35 Å) Mn(1)-O(4) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mn(1), one I(1), and two equivalent I(2) atoms. The O(1)-I(1) bond length is 1.85 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) O(1)-I(2) bond length. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one I(2) atom. The O(2)-I(2) bond length is 1.83 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent I(2) atoms. There is one shorter (1.82 Å) and one longer (2.63 Å) O(3)-I(2) bond length. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one I(1) atom. The O(4)-I(1) bond length is 1.84 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one I(1), and one I(2) atom. The O(5)-I(1) bond length is 2.49 Å. The O(5)-I(2) bond length is 1.85 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent I(1) atoms. There is one shorter (1.85 Å) and one longer (2.50 Å) O(6)-I(1) bond length. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), one O(5), and two equivalent O(6) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms.

[CIF] data_Mn(IO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.384 _cell_length_b 5.751 _cell_length_c 17.100 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(IO3)2 _chemical_formula_sum 'Mn4 I8 O24' _cell_volume 529.459 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.706 0.170 0.092 1.0 Mn Mn1 1 0.206 0.330 0.908 1.0 Mn Mn2 1 0.294 0.670 0.408 1.0 Mn Mn3 1 0.794 0.830 0.592 1.0 I I4 1 0.966 0.141 0.423 1.0 I I5 1 0.251 0.224 0.208 1.0 I I6 1 0.751 0.276 0.792 1.0 I I7 1 0.466 0.359 0.577 1.0 I I8 1 0.034 0.641 0.077 1.0 I I9 1 0.749 0.724 0.292 1.0 I I10 1 0.249 0.776 0.708 1.0 I I11 1 0.534 0.859 0.923 1.0 O O12 1 0.109 0.003 0.337 1.0 O O13 1 0.032 0.031 0.158 1.0 O O14 1 0.520 0.033 0.204 1.0 O O15 1 0.444 0.109 0.984 1.0 O O16 1 0.873 0.122 0.878 1.0 O O17 1 0.735 0.178 0.549 1.0 O O18 1 0.235 0.322 0.451 1.0 O O19 1 0.373 0.378 0.122 1.0 O O20 1 0.944 0.391 0.016 1.0 O O21 1 0.020 0.467 0.796 1.0 O O22 1 0.532 0.469 0.842 1.0 O O23 1 0.609 0.497 0.663 1.0 O O24 1 0.891 0.503 0.163 1.0 O O25 1 0.968 0.531 0.342 1.0 O O26 1 0.480 0.533 0.296 1.0 O O27 1 0.556 0.609 0.516 1.0 O O28 1 0.127 0.622 0.622 1.0 O O29 1 0.265 0.678 0.951 1.0 O O30 1 0.765 0.822 0.049 1.0 O O31 1 0.627 0.878 0.378 1.0 O O32 1 0.056 0.891 0.484 1.0 O O33 1 0.980 0.967 0.704 1.0 O O34 1 0.468 0.969 0.658 1.0 O O35 1 0.391 0.997 0.837 1.0 [/CIF]

Mg4Si3

Cm

monoclinic

Mg4Si3 crystallizes in the monoclinic Cm space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form distorted corner-sharing MgSi7 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Mg(5), one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to one Mg(5), one Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 9-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mg(5) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(5), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Si(3) atom.

Mg4Si3 crystallizes in the monoclinic Cm space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Si(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form distorted corner-sharing MgSi7 trigonal bipyramids. The Mg(1)-Si(1) bond length is 2.90 Å. There is one shorter (2.81 Å) and one longer (2.97 Å) Mg(1)-Si(2) bond length. Both Mg(1)-Si(3) bond lengths are 3.23 Å. Both Mg(1)-Si(4) bond lengths are 2.76 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Mg(5), one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. The Mg(2)-Mg(5) bond length is 2.98 Å. The Mg(2)-Si(1) bond length is 2.81 Å. The Mg(2)-Si(2) bond length is 2.80 Å. There is one shorter (2.75 Å) and one longer (2.80 Å) Mg(2)-Si(3) bond length. There is one shorter (2.72 Å) and one longer (3.12 Å) Mg(2)-Si(4) bond length. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to one Mg(5), one Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. The Mg(3)-Mg(5) bond length is 2.94 Å. The Mg(3)-Si(1) bond length is 3.13 Å. There is one shorter (3.06 Å) and one longer (3.22 Å) Mg(3)-Si(3) bond length. There is one shorter (2.62 Å) and one longer (2.71 Å) Mg(3)-Si(4) bond length. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. The Mg(4)-Si(1) bond length is 2.77 Å. The Mg(4)-Si(2) bond length is 2.86 Å. There is one shorter (2.90 Å) and one longer (3.16 Å) Mg(4)-Si(3) bond length. There is one shorter (2.81 Å) and one longer (2.88 Å) Mg(4)-Si(4) bond length. In the fifth Mg site, Mg(5) is bonded in a 9-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. The Mg(5)-Si(2) bond length is 2.93 Å. There is one shorter (2.75 Å) and one longer (3.01 Å) Mg(5)-Si(1) bond length. Both Mg(5)-Si(3) bond lengths are 2.80 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mg(5) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Si(3) atoms. Both Si(2)-Si(3) bond lengths are 2.50 Å. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(5), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and one Si(4) atom. The Si(3)-Si(4) bond length is 2.44 Å. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Si(3) atom.

[CIF] data_Mg4Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.088 _cell_length_b 8.088 _cell_length_c 5.122 _cell_angle_alpha 78.977 _cell_angle_beta 78.977 _cell_angle_gamma 118.773 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Si3 _chemical_formula_sum 'Mg8 Si6' _cell_volume 272.195 _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 0.453 0.453 0.430 1.0 Mg Mg1 1 0.976 0.723 0.404 1.0 Mg Mg2 1 0.947 0.314 0.675 1.0 Mg Mg3 1 0.217 0.501 0.016 1.0 Mg Mg4 1 0.501 0.217 0.016 1.0 Mg Mg5 1 0.723 0.976 0.404 1.0 Mg Mg6 1 0.314 0.947 0.675 1.0 Mg Mg7 1 0.959 0.959 0.899 1.0 Si Si8 1 0.131 0.131 0.323 1.0 Si Si9 1 0.628 0.628 0.807 1.0 Si Si10 1 0.865 0.567 0.991 1.0 Si Si11 1 0.567 0.865 0.991 1.0 Si Si12 1 0.682 0.288 0.433 1.0 Si Si13 1 0.288 0.682 0.433 1.0 [/CIF]

Mg5Si6

Cm

monoclinic

Mg5Si6 crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Si(2), one Si(5), one Si(8), one Si(9), and two equivalent Si(12) atoms. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one Si(3), one Si(4), one Si(7), and one Si(8) atom. In the third Mg site, Mg(3) is bonded to one Si(12), two equivalent Si(4), and two equivalent Si(8) atoms to form distorted MgSi5 trigonal bipyramids that share corners with three equivalent Mg(6)Si7 square pyramids, an edgeedge with one Mg(6)Si7 square pyramid, and edges with two equivalent Mg(3)Si5 trigonal bipyramids. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(10), one Si(6), two equivalent Si(3), and two equivalent Si(7) atoms. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(11), one Si(7), two equivalent Si(1), and two equivalent Si(6) atoms. In the sixth Mg site, Mg(6) is bonded to one Si(12), two equivalent Si(5), two equivalent Si(8), and two equivalent Si(9) atoms to form distorted MgSi7 square pyramids that share corners with three equivalent Mg(3)Si5 trigonal bipyramids, an edgeedge with one Mg(3)Si5 trigonal bipyramid, and faces with two equivalent Mg(6)Si7 square pyramids. In the seventh Mg site, Mg(7) is bonded in a 8-coordinate geometry to two equivalent Si(3), two equivalent Si(4), two equivalent Si(5), and two equivalent Si(8) atoms. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to two equivalent Si(11), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(7) atoms. In the ninth Mg site, Mg(9) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(10), two equivalent Si(2), two equivalent Si(6), and two equivalent Si(9) atoms. In the tenth Mg site, Mg(10) is bonded in a 5-coordinate geometry to one Si(12), two equivalent Si(1), and two equivalent Si(2) atoms. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(9), one Si(10), one Si(2), and one Si(9) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent Mg(10), two equivalent Mg(9), one Si(1), one Si(6), and one Si(9) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(11), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(7), two equivalent Mg(8), one Si(3), and one Si(5) atom. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(6), two equivalent Mg(7), one Si(4), one Si(8), and two equivalent Si(12) atoms. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(10), one Si(2), and two equivalent Si(11) atoms. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(11), and two equivalent Si(10) atoms. In the eighth Si site, Si(8) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(6), two equivalent Mg(7), and one Si(5) atom. In the ninth Si site, Si(9) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent Mg(6), two equivalent Mg(9), one Si(1), and one Si(2) atom. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(4), two equivalent Mg(9), one Si(1), one Si(6), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a 7-coordinate geometry to one Mg(5), two equivalent Mg(8), one Si(3), one Si(7), and two equivalent Si(6) atoms. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(3), one Mg(6), two equivalent Mg(1), and two equivalent Si(5) atoms.

Mg5Si6 crystallizes in the monoclinic Cm space group. There are ten inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Si(2), one Si(5), one Si(8), one Si(9), and two equivalent Si(12) atoms. The Mg(1)-Si(2) bond length is 2.84 Å. The Mg(1)-Si(5) bond length is 3.11 Å. The Mg(1)-Si(8) bond length is 2.87 Å. The Mg(1)-Si(9) bond length is 2.79 Å. Both Mg(1)-Si(12) bond lengths are 2.80 Å. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one Si(3), one Si(4), one Si(7), and one Si(8) atom. The Mg(2)-Si(3) bond length is 2.70 Å. The Mg(2)-Si(4) bond length is 2.77 Å. The Mg(2)-Si(7) bond length is 2.79 Å. The Mg(2)-Si(8) bond length is 2.78 Å. In the third Mg site, Mg(3) is bonded to one Si(12), two equivalent Si(4), and two equivalent Si(8) atoms to form distorted MgSi5 trigonal bipyramids that share corners with three equivalent Mg(6)Si7 square pyramids, an edgeedge with one Mg(6)Si7 square pyramid, and edges with two equivalent Mg(3)Si5 trigonal bipyramids. The Mg(3)-Si(12) bond length is 2.74 Å. Both Mg(3)-Si(4) bond lengths are 2.86 Å. Both Mg(3)-Si(8) bond lengths are 2.78 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(10), one Si(6), two equivalent Si(3), and two equivalent Si(7) atoms. The Mg(4)-Si(10) bond length is 3.01 Å. The Mg(4)-Si(6) bond length is 2.96 Å. Both Mg(4)-Si(3) bond lengths are 2.79 Å. Both Mg(4)-Si(7) bond lengths are 2.95 Å. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(11), one Si(7), two equivalent Si(1), and two equivalent Si(6) atoms. The Mg(5)-Si(11) bond length is 2.90 Å. The Mg(5)-Si(7) bond length is 2.86 Å. Both Mg(5)-Si(1) bond lengths are 2.81 Å. Both Mg(5)-Si(6) bond lengths are 2.95 Å. In the sixth Mg site, Mg(6) is bonded to one Si(12), two equivalent Si(5), two equivalent Si(8), and two equivalent Si(9) atoms to form distorted MgSi7 square pyramids that share corners with three equivalent Mg(3)Si5 trigonal bipyramids, an edgeedge with one Mg(3)Si5 trigonal bipyramid, and faces with two equivalent Mg(6)Si7 square pyramids. The Mg(6)-Si(12) bond length is 2.73 Å. Both Mg(6)-Si(5) bond lengths are 3.22 Å. Both Mg(6)-Si(8) bond lengths are 2.90 Å. Both Mg(6)-Si(9) bond lengths are 2.87 Å. In the seventh Mg site, Mg(7) is bonded in a 8-coordinate geometry to two equivalent Si(3), two equivalent Si(4), two equivalent Si(5), and two equivalent Si(8) atoms. Both Mg(7)-Si(3) bond lengths are 2.91 Å. Both Mg(7)-Si(4) bond lengths are 3.00 Å. Both Mg(7)-Si(5) bond lengths are 2.96 Å. Both Mg(7)-Si(8) bond lengths are 2.91 Å. In the eighth Mg site, Mg(8) is bonded in a 8-coordinate geometry to two equivalent Si(11), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(7) atoms. Both Mg(8)-Si(11) bond lengths are 3.00 Å. Both Mg(8)-Si(3) bond lengths are 2.97 Å. Both Mg(8)-Si(4) bond lengths are 2.88 Å. Both Mg(8)-Si(7) bond lengths are 3.03 Å. In the ninth Mg site, Mg(9) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(10), two equivalent Si(2), two equivalent Si(6), and two equivalent Si(9) atoms. Both Mg(9)-Si(1) bond lengths are 3.04 Å. Both Mg(9)-Si(10) bond lengths are 3.06 Å. Both Mg(9)-Si(2) bond lengths are 2.84 Å. Both Mg(9)-Si(6) bond lengths are 3.08 Å. Both Mg(9)-Si(9) bond lengths are 2.75 Å. In the tenth Mg site, Mg(10) is bonded in a 5-coordinate geometry to one Si(12), two equivalent Si(1), and two equivalent Si(2) atoms. The Mg(10)-Si(12) bond length is 2.63 Å. Both Mg(10)-Si(1) bond lengths are 2.77 Å. Both Mg(10)-Si(2) bond lengths are 2.88 Å. There are twelve inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mg(10), two equivalent Mg(5), two equivalent Mg(9), one Si(10), one Si(2), and one Si(9) atom. The Si(1)-Si(10) bond length is 2.40 Å. The Si(1)-Si(2) bond length is 2.88 Å. The Si(1)-Si(9) bond length is 2.41 Å. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent Mg(10), two equivalent Mg(9), one Si(1), one Si(6), and one Si(9) atom. The Si(2)-Si(6) bond length is 2.51 Å. The Si(2)-Si(9) bond length is 2.52 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(4), two equivalent Mg(7), two equivalent Mg(8), one Si(11), and one Si(4) atom. The Si(3)-Si(11) bond length is 2.38 Å. The Si(3)-Si(4) bond length is 2.37 Å. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(2), two equivalent Mg(3), two equivalent Mg(7), two equivalent Mg(8), one Si(3), and one Si(5) atom. The Si(4)-Si(5) bond length is 2.42 Å. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(6), two equivalent Mg(7), one Si(4), one Si(8), and two equivalent Si(12) atoms. The Si(5)-Si(8) bond length is 2.41 Å. Both Si(5)-Si(12) bond lengths are 2.48 Å. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(5), two equivalent Mg(9), one Si(10), one Si(2), and two equivalent Si(11) atoms. The Si(6)-Si(10) bond length is 2.43 Å. Both Si(6)-Si(11) bond lengths are 2.48 Å. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(5), two equivalent Mg(4), two equivalent Mg(8), one Si(11), and two equivalent Si(10) atoms. The Si(7)-Si(11) bond length is 2.48 Å. Both Si(7)-Si(10) bond lengths are 2.50 Å. In the eighth Si site, Si(8) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(6), two equivalent Mg(7), and one Si(5) atom. In the ninth Si site, Si(9) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent Mg(6), two equivalent Mg(9), one Si(1), and one Si(2) atom. In the tenth Si site, Si(10) is bonded in a 7-coordinate geometry to one Mg(4), two equivalent Mg(9), one Si(1), one Si(6), and two equivalent Si(7) atoms. In the eleventh Si site, Si(11) is bonded in a 7-coordinate geometry to one Mg(5), two equivalent Mg(8), one Si(3), one Si(7), and two equivalent Si(6) atoms. In the twelfth Si site, Si(12) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(3), one Mg(6), two equivalent Mg(1), and two equivalent Si(5) atoms.

[CIF] data_Mg5Si6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.757 _cell_length_b 14.757 _cell_length_c 6.843 _cell_angle_alpha 80.090 _cell_angle_beta 80.090 _cell_angle_gamma 16.198 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Si6 _chemical_formula_sum 'Mg10 Si12' _cell_volume 409.361 _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 0.834 0.834 0.128 1.0 Mg Mg1 1 0.666 0.666 0.429 1.0 Mg Mg2 1 0.240 0.240 0.218 1.0 Mg Mg3 1 0.091 0.091 0.675 1.0 Mg Mg4 1 0.503 0.503 0.747 1.0 Mg Mg5 1 0.327 0.327 0.487 1.0 Mg Mg6 1 0.207 0.207 0.702 1.0 Mg Mg7 1 0.130 0.130 0.141 1.0 Mg Mg8 1 0.456 0.456 0.284 1.0 Mg Mg9 1 0.401 0.401 0.801 1.0 Si Si10 1 0.953 0.953 0.609 1.0 Si Si11 1 0.932 0.932 0.036 1.0 Si Si12 1 0.639 0.639 0.827 1.0 Si Si13 1 0.698 0.698 0.023 1.0 Si Si14 1 0.772 0.772 0.801 1.0 Si Si15 1 0.018 0.018 0.034 1.0 Si Si16 1 0.572 0.572 0.393 1.0 Si Si17 1 0.759 0.759 0.462 1.0 Si Si18 1 0.895 0.895 0.397 1.0 Si Si19 1 0.025 0.025 0.382 1.0 Si Si20 1 0.565 0.565 0.038 1.0 Si Si21 1 0.309 0.309 0.892 1.0 [/CIF]

K4Ba(VS4)2

Ibam

orthorhombic

K4Ba(VS4)2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one S(2), one S(3), and six equivalent S(1) atoms. Ba(1) is bonded to four equivalent S(1) and four equivalent S(3) atoms to form distorted BaS8 hexagonal bipyramids that share edges with two equivalent Ba(1)S8 hexagonal bipyramids and edges with four equivalent V(1)S4 tetrahedra. V(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form VS4 tetrahedra that share edges with two equivalent Ba(1)S8 hexagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), one Ba(1), and one V(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to one K(2), four equivalent K(1), and one V(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to one K(2), two equivalent K(1), two equivalent Ba(1), and one V(1) atom.

K4Ba(VS4)2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Both K(1)-S(1) bond lengths are 3.59 Å. Both K(1)-S(3) bond lengths are 3.64 Å. There are two shorter (3.28 Å) and two longer (3.50 Å) K(1)-S(2) bond lengths. In the second K site, K(2) is bonded in a 8-coordinate geometry to one S(2), one S(3), and six equivalent S(1) atoms. The K(2)-S(2) bond length is 3.39 Å. The K(2)-S(3) bond length is 3.23 Å. There are a spread of K(2)-S(1) bond distances ranging from 3.31-3.61 Å. Ba(1) is bonded to four equivalent S(1) and four equivalent S(3) atoms to form distorted BaS8 hexagonal bipyramids that share edges with two equivalent Ba(1)S8 hexagonal bipyramids and edges with four equivalent V(1)S4 tetrahedra. All Ba(1)-S(1) bond lengths are 3.33 Å. All Ba(1)-S(3) bond lengths are 3.22 Å. V(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form VS4 tetrahedra that share edges with two equivalent Ba(1)S8 hexagonal bipyramids. The V(1)-S(2) bond length is 2.15 Å. The V(1)-S(3) bond length is 2.17 Å. Both V(1)-S(1) bond lengths are 2.16 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one K(1), three equivalent K(2), one Ba(1), and one V(1) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to one K(2), four equivalent K(1), and one V(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to one K(2), two equivalent K(1), two equivalent Ba(1), and one V(1) atom.

[CIF] data_K4Ba(VS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.525 _cell_length_b 11.525 _cell_length_c 11.525 _cell_angle_alpha 133.524 _cell_angle_beta 128.398 _cell_angle_gamma 71.954 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Ba(VS4)2 _chemical_formula_sum 'K8 Ba2 V4 S16' _cell_volume 850.851 _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 0.499 0.249 0.250 1.0 K K1 1 0.001 0.751 0.250 1.0 K K2 1 0.577 0.703 0.126 1.0 K K3 1 0.423 0.297 0.874 1.0 K K4 1 0.501 0.751 0.750 1.0 K K5 1 0.077 0.451 0.374 1.0 K K6 1 0.923 0.549 0.626 1.0 K K7 1 0.999 0.249 0.750 1.0 Ba Ba8 1 0.250 0.000 0.250 1.0 Ba Ba9 1 0.750 0.000 0.750 1.0 V V10 1 0.134 0.925 0.791 1.0 V V11 1 0.866 0.075 0.209 1.0 V V12 1 0.366 0.657 0.291 1.0 V V13 1 0.634 0.343 0.709 1.0 S S14 1 0.588 0.604 0.368 1.0 S S15 1 0.751 0.984 0.232 1.0 S S16 1 0.892 0.868 0.976 1.0 S S17 1 0.764 0.396 0.984 1.0 S S18 1 0.736 0.219 0.132 1.0 S S19 1 0.749 0.481 0.732 1.0 S S20 1 0.249 0.016 0.768 1.0 S S21 1 0.236 0.604 0.016 1.0 S S22 1 0.251 0.519 0.268 1.0 S S23 1 0.264 0.781 0.868 1.0 S S24 1 0.108 0.132 0.024 1.0 S S25 1 0.912 0.781 0.516 1.0 S S26 1 0.088 0.219 0.484 1.0 S S27 1 0.608 0.084 0.476 1.0 S S28 1 0.412 0.396 0.632 1.0 S S29 1 0.392 0.916 0.524 1.0 [/CIF]

MoCo2B4

Immm

orthorhombic

MoCo2B4 crystallizes in the orthorhombic Immm space group. Mo(1) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form a mixture of distorted face and edge-sharing MoB12 cuboctahedra. Co(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Mo(1), two equivalent Co(1), one B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), five equivalent Co(1), and two equivalent B(1) atoms.

MoCo2B4 crystallizes in the orthorhombic Immm space group. Mo(1) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form a mixture of distorted face and edge-sharing MoB12 cuboctahedra. All Mo(1)-B(2) bond lengths are 2.42 Å. All Mo(1)-B(1) bond lengths are 2.33 Å. Co(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent B(2) atoms. Both Co(1)-B(1) bond lengths are 2.05 Å. There is one shorter (2.01 Å) and four longer (2.18 Å) Co(1)-B(2) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Mo(1), two equivalent Co(1), one B(1), and two equivalent B(2) atoms. The B(1)-B(1) bond length is 1.85 Å. Both B(1)-B(2) bond lengths are 1.79 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), five equivalent Co(1), and two equivalent B(1) atoms.

[CIF] data_Co2B4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.015 _cell_length_b 3.043 _cell_length_c 6.550 _cell_angle_alpha 103.430 _cell_angle_beta 103.303 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2B4Mo _chemical_formula_sum 'Co2 B4 Mo1' _cell_volume 56.783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.814 0.814 0.629 1.0 Co Co1 1 0.186 0.186 0.371 1.0 B B2 1 0.925 0.425 0.850 1.0 B B3 1 0.075 0.575 0.150 1.0 B B4 1 0.348 0.348 0.695 1.0 B B5 1 0.652 0.652 0.305 1.0 Mo Mo6 1 0.500 0.000 0.000 1.0 [/CIF]

NaB3SeO7

P2_1/c

monoclinic

NaB3SeO7 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(1), and one B(2) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one B(2) and one B(3) atom. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one Na(1), one B(2), and one B(3) atom. In the fourth O site, O(7) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one B(1), and one Se(1) atom. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one B(1), and one Se(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Se(1) atom.

NaB3SeO7 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Na(1)-O(2) bond length is 2.54 Å. The Na(1)-O(4) bond length is 2.55 Å. The Na(1)-O(6) bond length is 2.42 Å. There is one shorter (2.52 Å) and one longer (2.88 Å) Na(1)-O(1) bond length. There is one shorter (2.43 Å) and one longer (2.63 Å) Na(1)-O(3) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(7) atom. The B(1)-O(1) bond length is 1.50 Å. The B(1)-O(2) bond length is 1.49 Å. The B(1)-O(4) bond length is 1.47 Å. The B(1)-O(7) bond length is 1.48 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(2)-O(4) bond length is 1.36 Å. The B(2)-O(5) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.40 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. The B(3)-O(5) bond length is 1.38 Å. The B(3)-O(6) bond length is 1.40 Å. The B(3)-O(7) bond length is 1.36 Å. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. The Se(1)-O(1) bond length is 1.79 Å. The Se(1)-O(2) bond length is 1.81 Å. The Se(1)-O(3) bond length is 1.65 Å. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one B(1), and one B(2) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one B(2) and one B(3) atom. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one Na(1), one B(2), and one B(3) atom. In the fourth O site, O(7) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one B(1), and one Se(1) atom. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one B(1), and one Se(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Se(1) atom.

[CIF] data_NaB3SeO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.079 _cell_length_b 4.589 _cell_length_c 8.760 _cell_angle_alpha 81.246 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaB3SeO7 _chemical_formula_sum 'Na4 B12 Se4 O28' _cell_volume 638.786 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.608 0.676 0.042 1.0 Na Na1 1 0.108 0.324 0.458 1.0 Na Na2 1 0.392 0.324 0.958 1.0 Na Na3 1 0.892 0.676 0.542 1.0 B B4 1 0.595 0.329 0.743 1.0 B B5 1 0.095 0.671 0.757 1.0 B B6 1 0.405 0.671 0.257 1.0 B B7 1 0.905 0.329 0.243 1.0 B B8 1 0.738 0.513 0.769 1.0 B B9 1 0.238 0.487 0.731 1.0 B B10 1 0.262 0.487 0.231 1.0 B B11 1 0.762 0.513 0.269 1.0 B B12 1 0.682 0.516 0.515 1.0 B B13 1 0.182 0.484 0.985 1.0 B B14 1 0.318 0.484 0.485 1.0 B B15 1 0.818 0.516 0.015 1.0 Se Se16 1 0.488 0.843 0.716 1.0 Se Se17 1 0.988 0.157 0.784 1.0 Se Se18 1 0.512 0.157 0.284 1.0 Se Se19 1 0.012 0.843 0.216 1.0 O O20 1 0.518 0.475 0.793 1.0 O O21 1 0.018 0.525 0.707 1.0 O O22 1 0.482 0.525 0.207 1.0 O O23 1 0.982 0.475 0.293 1.0 O O24 1 0.580 0.006 0.786 1.0 O O25 1 0.080 0.994 0.714 1.0 O O26 1 0.420 0.994 0.214 1.0 O O27 1 0.920 0.006 0.286 1.0 O O28 1 0.415 0.881 0.844 1.0 O O29 1 0.915 0.119 0.656 1.0 O O30 1 0.585 0.119 0.156 1.0 O O31 1 0.085 0.881 0.344 1.0 O O32 1 0.666 0.398 0.834 1.0 O O33 1 0.166 0.602 0.666 1.0 O O34 1 0.334 0.602 0.166 1.0 O O35 1 0.834 0.398 0.334 1.0 O O36 1 0.807 0.559 0.856 1.0 O O37 1 0.307 0.441 0.644 1.0 O O38 1 0.193 0.441 0.144 1.0 O O39 1 0.693 0.559 0.356 1.0 O O40 1 0.747 0.585 0.609 1.0 O O41 1 0.247 0.415 0.891 1.0 O O42 1 0.253 0.415 0.391 1.0 O O43 1 0.753 0.585 0.109 1.0 O O44 1 0.608 0.413 0.575 1.0 O O45 1 0.108 0.587 0.925 1.0 O O46 1 0.392 0.587 0.425 1.0 O O47 1 0.892 0.413 0.075 1.0 [/CIF]