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Na2MgSm2Ti2O8

P-4m2

tetragonal

Na2MgSm2Ti2O8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. In the second Na site, Na(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to four Na(1,1) and four equivalent O(2) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(1) atoms. In the second Sm site, Sm(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(1) atoms. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. There are four inequivalent O sites. In the first O site, O(1) is bonded to five Sm(1,1) and one Ti(1) atom to form distorted OSm5Ti octahedra that share corners with four equivalent O(1)Sm5Ti octahedra, corners with six equivalent O(3)Na2Sm2Ti2 octahedra, corners with six equivalent O(4)Na2Sm2Ti2 octahedra, edges with eight equivalent O(1)Sm5Ti octahedra, faces with two equivalent O(3)Na2Sm2Ti2 octahedra, and faces with two equivalent O(4)Na2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 18-53°. In the second O site, O(2) is bonded in a 8-coordinate geometry to five Na(1,1); two equivalent Mg(1); and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form distorted ONa2Sm2Ti2 octahedra that share corners with two equivalent O(3)Na2Sm2Ti2 octahedra, corners with six equivalent O(1)Sm5Ti octahedra, edges with two equivalent O(3)Na2Sm2Ti2 octahedra, faces with two equivalent O(1)Sm5Ti octahedra, and faces with four equivalent O(4)Na2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form distorted ONa2Sm2Ti2 octahedra that share corners with two equivalent O(4)Na2Sm2Ti2 octahedra, corners with six equivalent O(1)Sm5Ti octahedra, edges with two equivalent O(4)Na2Sm2Ti2 octahedra, faces with two equivalent O(1)Sm5Ti octahedra, and faces with four equivalent O(3)Na2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 17-53°.

Na2MgSm2Ti2O8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Both Na(1)-Mg(1) bond lengths are 2.56 Å. Both Na(1)-O(3) bond lengths are 2.39 Å. Both Na(1)-O(4) bond lengths are 2.51 Å. There is one shorter (2.51 Å) and four longer (2.88 Å) Na(1)-O(2) bond lengths. In the second Na site, Na(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Both Na(1)-Mg(1) bond lengths are 2.56 Å. Both Na(1)-O(3) bond lengths are 2.39 Å. Both Na(1)-O(4) bond lengths are 2.51 Å. There is one shorter (2.51 Å) and four longer (2.88 Å) Na(1)-O(2) bond lengths. Mg(1) is bonded in a 4-coordinate geometry to four Na(1,1) and four equivalent O(2) atoms. All Mg(1)-O(2) bond lengths are 2.13 Å. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(1) atoms. Both Sm(1)-O(3) bond lengths are 2.57 Å. Both Sm(1)-O(4) bond lengths are 2.45 Å. There is one shorter (2.24 Å) and four longer (2.80 Å) Sm(1)-O(1) bond lengths. In the second Sm site, Sm(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(1) atoms. Both Sm(1)-O(3) bond lengths are 2.57 Å. Both Sm(1)-O(4) bond lengths are 2.45 Å. There is one shorter (2.24 Å) and four longer (2.80 Å) Sm(1)-O(1) bond lengths. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. The Ti(1)-O(1) bond length is 2.22 Å. The Ti(1)-O(2) bond length is 2.08 Å. Both Ti(1)-O(3) bond lengths are 1.96 Å. Both Ti(1)-O(4) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to five Sm(1,1) and one Ti(1) atom to form distorted OSm5Ti octahedra that share corners with four equivalent O(1)Sm5Ti octahedra, corners with six equivalent O(3)Na2Sm2Ti2 octahedra, corners with six equivalent O(4)Na2Sm2Ti2 octahedra, edges with eight equivalent O(1)Sm5Ti octahedra, faces with two equivalent O(3)Na2Sm2Ti2 octahedra, and faces with two equivalent O(4)Na2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 18-53°. In the second O site, O(2) is bonded in a 8-coordinate geometry to five Na(1,1); two equivalent Mg(1); and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form distorted ONa2Sm2Ti2 octahedra that share corners with two equivalent O(3)Na2Sm2Ti2 octahedra, corners with six equivalent O(1)Sm5Ti octahedra, edges with two equivalent O(3)Na2Sm2Ti2 octahedra, faces with two equivalent O(1)Sm5Ti octahedra, and faces with four equivalent O(4)Na2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Sm(1), and two equivalent Ti(1) atoms to form distorted ONa2Sm2Ti2 octahedra that share corners with two equivalent O(4)Na2Sm2Ti2 octahedra, corners with six equivalent O(1)Sm5Ti octahedra, edges with two equivalent O(4)Na2Sm2Ti2 octahedra, faces with two equivalent O(1)Sm5Ti octahedra, and faces with four equivalent O(3)Na2Sm2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 17-53°.

[CIF] data_Na2Sm2MgTi2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.910 _cell_length_b 3.910 _cell_length_c 12.096 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Sm2MgTi2O8 _chemical_formula_sum 'Na2 Sm2 Mg1 Ti2 O8' _cell_volume 184.878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.250 0.637 1.0 Na Na1 1 0.750 0.750 0.363 1.0 Sm Sm2 1 0.750 0.750 0.111 1.0 Sm Sm3 1 0.250 0.250 0.889 1.0 Mg Mg4 1 0.750 0.250 0.500 1.0 Ti Ti5 1 0.250 0.250 0.257 1.0 Ti Ti6 1 0.750 0.750 0.743 1.0 O O7 1 0.750 0.750 0.926 1.0 O O8 1 0.250 0.250 0.074 1.0 O O9 1 0.750 0.750 0.571 1.0 O O10 1 0.250 0.250 0.429 1.0 O O11 1 0.750 0.250 0.249 1.0 O O12 1 0.250 0.750 0.233 1.0 O O13 1 0.750 0.250 0.751 1.0 O O14 1 0.250 0.750 0.767 1.0 [/CIF]

Rb2CeAgBr6

Fm-3m

cubic

Rb2CeAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, faces with four equivalent Ce(1)Br6 octahedra, and faces with four equivalent Ag(1)Br6 octahedra. Ce(1) is bonded to six equivalent Br(1) atoms to form CeBr6 octahedra that share corners with six equivalent Ag(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent Br(1) atoms to form AgBr6 octahedra that share corners with six equivalent Ce(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Ce(1), and one Ag(1) atom.

Rb2CeAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, faces with four equivalent Ce(1)Br6 octahedra, and faces with four equivalent Ag(1)Br6 octahedra. All Rb(1)-Br(1) bond lengths are 4.07 Å. Ce(1) is bonded to six equivalent Br(1) atoms to form CeBr6 octahedra that share corners with six equivalent Ag(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ce(1)-Br(1) bond lengths are 2.89 Å. Ag(1) is bonded to six equivalent Br(1) atoms to form AgBr6 octahedra that share corners with six equivalent Ce(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ag(1)-Br(1) bond lengths are 2.87 Å. Br(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Ce(1), and one Ag(1) atom.

[CIF] data_Rb2CeAgBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.144 _cell_length_b 8.144 _cell_length_c 8.144 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CeAgBr6 _chemical_formula_sum 'Rb2 Ce1 Ag1 Br6' _cell_volume 381.976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ce Ce2 1 0.500 0.500 0.500 1.0 Ag Ag3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.751 0.249 0.249 1.0 Br Br5 1 0.249 0.249 0.751 1.0 Br Br6 1 0.249 0.751 0.751 1.0 Br Br7 1 0.249 0.751 0.249 1.0 Br Br8 1 0.751 0.249 0.751 1.0 Br Br9 1 0.751 0.751 0.249 1.0 [/CIF]

CaAgF5

P1

triclinic

CaAgF5 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one F(10), one F(2), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form CaF7 pentagonal bipyramids that share corners with two equivalent Ag(1)F6 octahedra, corners with two equivalent Ag(2)F6 octahedra, an edgeedge with one Ag(1)F6 octahedra, an edgeedge with one Ag(2)F6 octahedra, and edges with two equivalent Ca(2)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-44°. In the second Ca site, Ca(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form CaF7 pentagonal bipyramids that share corners with two equivalent Ag(1)F6 octahedra, corners with two equivalent Ag(2)F6 octahedra, an edgeedge with one Ag(1)F6 octahedra, an edgeedge with one Ag(2)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-45°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form AgF6 octahedra that share corners with two equivalent Ag(2)F6 octahedra, corners with two equivalent Ca(1)F7 pentagonal bipyramids, corners with two equivalent Ca(2)F7 pentagonal bipyramids, an edgeedge with one Ca(1)F7 pentagonal bipyramid, and an edgeedge with one Ca(2)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-37°. In the second Ag site, Ag(2) is bonded to one F(1), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form AgF6 octahedra that share corners with two equivalent Ag(1)F6 octahedra, corners with two equivalent Ca(1)F7 pentagonal bipyramids, corners with two equivalent Ca(2)F7 pentagonal bipyramids, an edgeedge with one Ca(1)F7 pentagonal bipyramid, and an edgeedge with one Ca(2)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-37°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ag(1), and one Ag(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ag(1), and one Ag(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(2) and one Ag(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(2) and one Ag(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(2) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Ca(1) and one Ag(1) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Ca(1) and one Ag(2) atom.

CaAgF5 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one F(10), one F(2), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form CaF7 pentagonal bipyramids that share corners with two equivalent Ag(1)F6 octahedra, corners with two equivalent Ag(2)F6 octahedra, an edgeedge with one Ag(1)F6 octahedra, an edgeedge with one Ag(2)F6 octahedra, and edges with two equivalent Ca(2)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-44°. The Ca(1)-F(10) bond length is 2.20 Å. The Ca(1)-F(2) bond length is 2.41 Å. The Ca(1)-F(5) bond length is 2.52 Å. The Ca(1)-F(6) bond length is 2.48 Å. The Ca(1)-F(7) bond length is 2.36 Å. The Ca(1)-F(8) bond length is 2.36 Å. The Ca(1)-F(9) bond length is 2.25 Å. In the second Ca site, Ca(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form CaF7 pentagonal bipyramids that share corners with two equivalent Ag(1)F6 octahedra, corners with two equivalent Ag(2)F6 octahedra, an edgeedge with one Ag(1)F6 octahedra, an edgeedge with one Ag(2)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-45°. The Ca(2)-F(1) bond length is 2.40 Å. The Ca(2)-F(3) bond length is 2.21 Å. The Ca(2)-F(4) bond length is 2.25 Å. The Ca(2)-F(5) bond length is 2.35 Å. The Ca(2)-F(6) bond length is 2.36 Å. The Ca(2)-F(7) bond length is 2.54 Å. The Ca(2)-F(8) bond length is 2.47 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form AgF6 octahedra that share corners with two equivalent Ag(2)F6 octahedra, corners with two equivalent Ca(1)F7 pentagonal bipyramids, corners with two equivalent Ca(2)F7 pentagonal bipyramids, an edgeedge with one Ca(1)F7 pentagonal bipyramid, and an edgeedge with one Ca(2)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-37°. The Ag(1)-F(1) bond length is 2.23 Å. The Ag(1)-F(2) bond length is 2.23 Å. The Ag(1)-F(4) bond length is 2.00 Å. The Ag(1)-F(5) bond length is 2.12 Å. The Ag(1)-F(7) bond length is 2.11 Å. The Ag(1)-F(9) bond length is 2.00 Å. In the second Ag site, Ag(2) is bonded to one F(1), one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form AgF6 octahedra that share corners with two equivalent Ag(1)F6 octahedra, corners with two equivalent Ca(1)F7 pentagonal bipyramids, corners with two equivalent Ca(2)F7 pentagonal bipyramids, an edgeedge with one Ca(1)F7 pentagonal bipyramid, and an edgeedge with one Ca(2)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 36-37°. The Ag(2)-F(1) bond length is 2.08 Å. The Ag(2)-F(10) bond length is 2.05 Å. The Ag(2)-F(2) bond length is 2.07 Å. The Ag(2)-F(3) bond length is 2.04 Å. The Ag(2)-F(6) bond length is 2.14 Å. The Ag(2)-F(8) bond length is 2.14 Å. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ag(1), and one Ag(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ag(1), and one Ag(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(2) and one Ag(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(2) and one Ag(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Ag(2) atom. In the ninth F site, F(9) is bonded in a linear geometry to one Ca(1) and one Ag(1) atom. In the tenth F site, F(10) is bonded in a linear geometry to one Ca(1) and one Ag(2) atom.

[CIF] data_CaAgF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.817 _cell_length_b 5.751 _cell_length_c 8.121 _cell_angle_alpha 96.323 _cell_angle_beta 110.445 _cell_angle_gamma 108.870 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAgF5 _chemical_formula_sum 'Ca2 Ag2 F10' _cell_volume 233.162 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.288 0.541 0.746 1.0 Ca Ca1 1 0.709 0.457 0.250 1.0 Ag Ag2 1 0.997 0.998 0.998 1.0 Ag Ag3 1 0.499 0.999 0.499 1.0 F F4 1 0.358 0.100 0.256 1.0 F F5 1 0.640 0.900 0.740 1.0 F F6 1 0.593 0.739 0.372 1.0 F F7 1 0.863 0.211 0.120 1.0 F F8 1 0.718 0.674 0.021 1.0 F F9 1 0.146 0.695 0.469 1.0 F F10 1 0.274 0.321 0.973 1.0 F F11 1 0.849 0.305 0.526 1.0 F F12 1 0.128 0.781 0.876 1.0 F F13 1 0.404 0.260 0.625 1.0 [/CIF]

Er2Ge2S7

P2_1

monoclinic

Er2Ge2S7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), one S(2), one S(3), one S(5), one S(7), and two equivalent S(4) atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one Ge(1)S6 octahedra, corners with two equivalent Er(1)S7 pentagonal bipyramids, corners with two equivalent Ge(2)S4 tetrahedra, an edgeedge with one Ge(1)S6 octahedra, an edgeedge with one Ge(2)S4 tetrahedra, and a faceface with one Ge(1)S6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second Er site, Er(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and two equivalent S(5) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted GeS6 octahedra that share a cornercorner with one Er(1)S7 pentagonal bipyramid, an edgeedge with one Er(1)S7 pentagonal bipyramid, faces with two equivalent Ge(1)S6 octahedra, and a faceface with one Er(1)S7 pentagonal bipyramid. In the second Ge site, Ge(2) is bonded to one S(4), one S(5), one S(6), and one S(7) atom to form GeS4 tetrahedra that share corners with two equivalent Er(1)S7 pentagonal bipyramids and an edgeedge with one Er(1)S7 pentagonal bipyramid. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Er(1), one Er(2), and two equivalent Ge(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Er(1), one Er(2), and two equivalent Ge(1) atoms. In the third S site, S(3) is bonded to one Er(1), one Er(2), and two equivalent Ge(1) atoms to form distorted corner-sharing SEr2Ge2 trigonal pyramids. In the fourth S site, S(4) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one Ge(2) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Er(1), two equivalent Er(2), and one Ge(2) atom. In the sixth S site, S(6) is bonded in an L-shaped geometry to one Er(2) and one Ge(2) atom. In the seventh S site, S(7) is bonded in a trigonal non-coplanar geometry to one Er(1), one Er(2), and one Ge(2) atom.

Er2Ge2S7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), one S(2), one S(3), one S(5), one S(7), and two equivalent S(4) atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one Ge(1)S6 octahedra, corners with two equivalent Er(1)S7 pentagonal bipyramids, corners with two equivalent Ge(2)S4 tetrahedra, an edgeedge with one Ge(1)S6 octahedra, an edgeedge with one Ge(2)S4 tetrahedra, and a faceface with one Ge(1)S6 octahedra. The corner-sharing octahedral tilt angles are 23°. The Er(1)-S(1) bond length is 2.93 Å. The Er(1)-S(2) bond length is 2.90 Å. The Er(1)-S(3) bond length is 2.78 Å. The Er(1)-S(5) bond length is 2.85 Å. The Er(1)-S(7) bond length is 2.73 Å. There is one shorter (2.67 Å) and one longer (2.79 Å) Er(1)-S(4) bond length. In the second Er site, Er(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and two equivalent S(5) atoms. The Er(2)-S(1) bond length is 2.87 Å. The Er(2)-S(2) bond length is 2.92 Å. The Er(2)-S(3) bond length is 2.81 Å. The Er(2)-S(6) bond length is 2.67 Å. The Er(2)-S(7) bond length is 2.69 Å. There is one shorter (2.80 Å) and one longer (3.07 Å) Er(2)-S(5) bond length. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted GeS6 octahedra that share a cornercorner with one Er(1)S7 pentagonal bipyramid, an edgeedge with one Er(1)S7 pentagonal bipyramid, faces with two equivalent Ge(1)S6 octahedra, and a faceface with one Er(1)S7 pentagonal bipyramid. There is one shorter (2.34 Å) and one longer (2.57 Å) Ge(1)-S(1) bond length. There is one shorter (2.40 Å) and one longer (2.49 Å) Ge(1)-S(2) bond length. There is one shorter (2.31 Å) and one longer (2.81 Å) Ge(1)-S(3) bond length. In the second Ge site, Ge(2) is bonded to one S(4), one S(5), one S(6), and one S(7) atom to form GeS4 tetrahedra that share corners with two equivalent Er(1)S7 pentagonal bipyramids and an edgeedge with one Er(1)S7 pentagonal bipyramid. The Ge(2)-S(4) bond length is 2.22 Å. The Ge(2)-S(5) bond length is 2.28 Å. The Ge(2)-S(6) bond length is 2.20 Å. The Ge(2)-S(7) bond length is 2.23 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Er(1), one Er(2), and two equivalent Ge(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Er(1), one Er(2), and two equivalent Ge(1) atoms. In the third S site, S(3) is bonded to one Er(1), one Er(2), and two equivalent Ge(1) atoms to form distorted corner-sharing SEr2Ge2 trigonal pyramids. In the fourth S site, S(4) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one Ge(2) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Er(1), two equivalent Er(2), and one Ge(2) atom. In the sixth S site, S(6) is bonded in an L-shaped geometry to one Er(2) and one Ge(2) atom. In the seventh S site, S(7) is bonded in a trigonal non-coplanar geometry to one Er(1), one Er(2), and one Ge(2) atom.

[CIF] data_Er2Ge2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.213 _cell_length_b 9.537 _cell_length_c 9.595 _cell_angle_alpha 61.836 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Ge2S7 _chemical_formula_sum 'Er4 Ge4 S14' _cell_volume 501.206 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.173 0.148 0.607 1.0 Er Er1 1 0.172 0.602 0.224 1.0 Er Er2 1 0.673 0.852 0.393 1.0 Er Er3 1 0.672 0.398 0.776 1.0 Ge Ge4 1 0.482 0.992 0.009 1.0 Ge Ge5 1 0.982 0.008 0.991 1.0 Ge Ge6 1 0.102 0.668 0.669 1.0 Ge Ge7 1 0.602 0.332 0.331 1.0 S S8 1 0.276 0.221 0.863 1.0 S S9 1 0.243 0.865 0.907 1.0 S S10 1 0.284 0.880 0.239 1.0 S S11 1 0.776 0.779 0.137 1.0 S S12 1 0.743 0.135 0.093 1.0 S S13 1 0.784 0.120 0.761 1.0 S S14 1 0.476 0.084 0.447 1.0 S S15 1 0.437 0.425 0.483 1.0 S S16 1 0.462 0.489 0.098 1.0 S S17 1 0.976 0.916 0.553 1.0 S S18 1 0.937 0.575 0.517 1.0 S S19 1 0.962 0.511 0.902 1.0 S S20 1 0.460 0.675 0.671 1.0 S S21 1 0.960 0.325 0.329 1.0 [/CIF]

Hf3Nb2Ga3

P6_3/mcm

hexagonal

Hf3Nb2Ga3 crystallizes in the hexagonal P6_3/mcm space group. Hf(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and five equivalent Ga(1) atoms. Nb(1) is bonded in a 14-coordinate geometry to six equivalent Hf(1), two equivalent Nb(1), and six equivalent Ga(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to five equivalent Hf(1) and four equivalent Nb(1) atoms.

Hf3Nb2Ga3 crystallizes in the hexagonal P6_3/mcm space group. Hf(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and five equivalent Ga(1) atoms. All Hf(1)-Nb(1) bond lengths are 3.32 Å. There are a spread of Hf(1)-Ga(1) bond distances ranging from 2.73-2.97 Å. Nb(1) is bonded in a 14-coordinate geometry to six equivalent Hf(1), two equivalent Nb(1), and six equivalent Ga(1) atoms. Both Nb(1)-Nb(1) bond lengths are 2.73 Å. All Nb(1)-Ga(1) bond lengths are 2.78 Å. Ga(1) is bonded in a 9-coordinate geometry to five equivalent Hf(1) and four equivalent Nb(1) atoms.

[CIF] data_Hf3Nb2Ga3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.894 _cell_length_b 7.894 _cell_length_c 5.450 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Nb2Ga3 _chemical_formula_sum 'Hf6 Nb4 Ga6' _cell_volume 294.145 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.753 0.753 0.250 1.0 Hf Hf1 1 0.753 0.000 0.750 1.0 Hf Hf2 1 0.000 0.247 0.250 1.0 Hf Hf3 1 0.247 0.247 0.750 1.0 Hf Hf4 1 0.247 0.000 0.250 1.0 Hf Hf5 1 0.000 0.753 0.750 1.0 Nb Nb6 1 0.667 0.333 0.000 1.0 Nb Nb7 1 0.667 0.333 0.500 1.0 Nb Nb8 1 0.333 0.667 0.500 1.0 Nb Nb9 1 0.333 0.667 0.000 1.0 Ga Ga10 1 0.605 0.000 0.250 1.0 Ga Ga11 1 0.605 0.605 0.750 1.0 Ga Ga12 1 0.000 0.395 0.750 1.0 Ga Ga13 1 0.000 0.605 0.250 1.0 Ga Ga14 1 0.395 0.395 0.250 1.0 Ga Ga15 1 0.395 0.000 0.750 1.0 [/CIF]

ThMoO3

Pm-3m

cubic

ThMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Th(1) is bonded to twelve equivalent O(1) atoms to form ThO12 cuboctahedra that share corners with twelve equivalent Th(1)O12 cuboctahedra, faces with six equivalent Th(1)O12 cuboctahedra, and faces with eight equivalent Mo(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Th(1) and two equivalent Mo(1) atoms to form a mixture of distorted edge, face, and corner-sharing OTh4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

ThMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Th(1) is bonded to twelve equivalent O(1) atoms to form ThO12 cuboctahedra that share corners with twelve equivalent Th(1)O12 cuboctahedra, faces with six equivalent Th(1)O12 cuboctahedra, and faces with eight equivalent Mo(1)O6 octahedra. All Th(1)-O(1) bond lengths are 2.91 Å. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mo(1)-O(1) bond lengths are 2.05 Å. O(1) is bonded to four equivalent Th(1) and two equivalent Mo(1) atoms to form a mixture of distorted edge, face, and corner-sharing OTh4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.

[CIF] data_ThMoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.109 _cell_length_b 4.109 _cell_length_c 4.109 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThMoO3 _chemical_formula_sum 'Th1 Mo1 O3' _cell_volume 69.391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.000 0.000 1.0 Mo Mo1 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]

MgLa2FeO6

R-3

trigonal

MgLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. La(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. O(1) is bonded in a 3-coordinate geometry to one Mg(1), three equivalent La(1), and one Fe(1) atom.

MgLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Mg(1)-O(1) bond lengths are 2.06 Å. La(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are a spread of La(1)-O(1) bond distances ranging from 2.41-2.84 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Fe(1)-O(1) bond lengths are 1.98 Å. O(1) is bonded in a 3-coordinate geometry to one Mg(1), three equivalent La(1), and one Fe(1) atom.

[CIF] data_La2MgFeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.530 _cell_length_b 5.521 _cell_length_c 5.531 _cell_angle_alpha 61.413 _cell_angle_beta 61.390 _cell_angle_gamma 61.535 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgFeO6 _chemical_formula_sum 'La2 Mg1 Fe1 O6' _cell_volume 123.308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.751 0.751 0.751 1.0 La La1 1 0.249 0.249 0.249 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 1.000 0.000 0.000 1.0 O O4 1 0.318 0.761 0.171 1.0 O O5 1 0.761 0.171 0.317 1.0 O O6 1 0.170 0.317 0.762 1.0 O O7 1 0.682 0.239 0.829 1.0 O O8 1 0.830 0.683 0.238 1.0 O O9 1 0.239 0.829 0.683 1.0 [/CIF]

LiCuF4

Cm

monoclinic

LiCuF4 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(2), one F(5), one F(7), and two equivalent F(11) atoms. In the second Li site, Li(2) is bonded to one F(11), one F(12), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Cu(4)F6 octahedra, corners with two equivalent Li(2)F4 trigonal pyramids, and an edgeedge with one Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(6), and two equivalent F(14) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one F(10), one F(14), one F(8), and two equivalent F(4) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(13), one F(14), one F(5), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second Cu site, Cu(2) is bonded to one F(1), one F(15), one F(3), one F(4), and two equivalent F(8) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the third Cu site, Cu(3) is bonded to one F(11), one F(12), one F(15), one F(16), and two equivalent F(7) atoms to form CuF6 octahedra that share a cornercorner with one Cu(2)F6 octahedra, a cornercorner with one Cu(4)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 1-12°. In the fourth Cu site, Cu(4) is bonded to one F(10), one F(13), one F(16), one F(2), and two equivalent F(9) atoms to form CuF6 octahedra that share a cornercorner with one Cu(1)F6 octahedra, a cornercorner with one Cu(3)F6 octahedra, corners with two equivalent Cu(4)F6 octahedra, and corners with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 1-8°. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Cu(1) and one Cu(2) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Cu(4) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the third F site, F(3) is bonded in a water-like geometry to one Li(3) and one Cu(2) atom. In the fourth F site, F(4) is bonded to one Li(3), two equivalent Li(4), and one Cu(2) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(3) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1) and two equivalent Cu(3) atoms. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(4) and two equivalent Cu(2) atoms. In the ninth F site, F(9) is bonded in a distorted linear geometry to two equivalent Cu(4) atoms. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(4) and one Cu(4) atom. In the eleventh F site, F(11) is bonded to one Li(2), two equivalent Li(1), and one Cu(3) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(2) and one Cu(3) atom. In the thirteenth F site, F(13) is bonded in a linear geometry to one Cu(1) and one Cu(4) atom. In the fourteenth F site, F(14) is bonded to one Li(4), two equivalent Li(3), and one Cu(1) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the fifteenth F site, F(15) is bonded in a linear geometry to one Cu(2) and one Cu(3) atom. In the sixteenth F site, F(16) is bonded in a linear geometry to one Cu(3) and one Cu(4) atom.

LiCuF4 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(2), one F(5), one F(7), and two equivalent F(11) atoms. The Li(1)-F(2) bond length is 2.19 Å. The Li(1)-F(5) bond length is 1.92 Å. The Li(1)-F(7) bond length is 2.17 Å. Both Li(1)-F(11) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded to one F(11), one F(12), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Cu(4)F6 octahedra, corners with two equivalent Li(2)F4 trigonal pyramids, and an edgeedge with one Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles are 68°. The Li(2)-F(11) bond length is 2.14 Å. The Li(2)-F(12) bond length is 1.94 Å. Both Li(2)-F(2) bond lengths are 2.12 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(6), and two equivalent F(14) atoms. The Li(3)-F(3) bond length is 1.96 Å. The Li(3)-F(4) bond length is 2.15 Å. The Li(3)-F(6) bond length is 2.46 Å. Both Li(3)-F(14) bond lengths are 2.10 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one F(10), one F(14), one F(8), and two equivalent F(4) atoms. The Li(4)-F(10) bond length is 1.91 Å. The Li(4)-F(14) bond length is 2.11 Å. The Li(4)-F(8) bond length is 2.20 Å. Both Li(4)-F(4) bond lengths are 2.00 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(13), one F(14), one F(5), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Cu(1)-F(1) bond length is 1.93 Å. The Cu(1)-F(13) bond length is 1.94 Å. The Cu(1)-F(14) bond length is 1.89 Å. The Cu(1)-F(5) bond length is 1.81 Å. Both Cu(1)-F(6) bond lengths are 1.93 Å. In the second Cu site, Cu(2) is bonded to one F(1), one F(15), one F(3), one F(4), and two equivalent F(8) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. The Cu(2)-F(1) bond length is 1.89 Å. The Cu(2)-F(15) bond length is 1.88 Å. The Cu(2)-F(3) bond length is 1.88 Å. The Cu(2)-F(4) bond length is 1.94 Å. Both Cu(2)-F(8) bond lengths are 1.94 Å. In the third Cu site, Cu(3) is bonded to one F(11), one F(12), one F(15), one F(16), and two equivalent F(7) atoms to form CuF6 octahedra that share a cornercorner with one Cu(2)F6 octahedra, a cornercorner with one Cu(4)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 1-12°. The Cu(3)-F(11) bond length is 1.94 Å. The Cu(3)-F(12) bond length is 1.88 Å. The Cu(3)-F(15) bond length is 1.88 Å. The Cu(3)-F(16) bond length is 1.88 Å. Both Cu(3)-F(7) bond lengths are 1.94 Å. In the fourth Cu site, Cu(4) is bonded to one F(10), one F(13), one F(16), one F(2), and two equivalent F(9) atoms to form CuF6 octahedra that share a cornercorner with one Cu(1)F6 octahedra, a cornercorner with one Cu(3)F6 octahedra, corners with two equivalent Cu(4)F6 octahedra, and corners with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 1-8°. The Cu(4)-F(10) bond length is 1.81 Å. The Cu(4)-F(13) bond length is 1.95 Å. The Cu(4)-F(16) bond length is 1.94 Å. The Cu(4)-F(2) bond length is 1.88 Å. Both Cu(4)-F(9) bond lengths are 1.93 Å. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Cu(1) and one Cu(2) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Cu(4) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the third F site, F(3) is bonded in a water-like geometry to one Li(3) and one Cu(2) atom. In the fourth F site, F(4) is bonded to one Li(3), two equivalent Li(4), and one Cu(2) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(3) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1) and two equivalent Cu(3) atoms. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(4) and two equivalent Cu(2) atoms. In the ninth F site, F(9) is bonded in a distorted linear geometry to two equivalent Cu(4) atoms. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(4) and one Cu(4) atom. In the eleventh F site, F(11) is bonded to one Li(2), two equivalent Li(1), and one Cu(3) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(2) and one Cu(3) atom. In the thirteenth F site, F(13) is bonded in a linear geometry to one Cu(1) and one Cu(4) atom. In the fourteenth F site, F(14) is bonded to one Li(4), two equivalent Li(3), and one Cu(1) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the fifteenth F site, F(15) is bonded in a linear geometry to one Cu(2) and one Cu(3) atom. In the sixteenth F site, F(16) is bonded in a linear geometry to one Cu(3) and one Cu(4) atom.

[CIF] data_LiCuF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.712 _cell_length_b 7.712 _cell_length_c 12.192 _cell_angle_alpha 60.128 _cell_angle_beta 60.128 _cell_angle_gamma 28.906 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuF4 _chemical_formula_sum 'Li4 Cu4 F16' _cell_volume 300.553 _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 0.198 0.198 0.833 1.0 Li Li1 1 0.658 0.658 0.658 1.0 Li Li2 1 0.346 0.346 0.338 1.0 Li Li3 1 0.806 0.806 0.167 1.0 Cu Cu4 1 0.036 0.036 0.132 1.0 Cu Cu5 1 0.138 0.138 0.361 1.0 Cu Cu6 1 0.862 0.862 0.639 1.0 Cu Cu7 1 0.965 0.965 0.867 1.0 F F8 1 0.074 0.074 0.262 1.0 F F9 1 0.107 0.107 0.739 1.0 F F10 1 0.196 0.196 0.466 1.0 F F11 1 0.280 0.280 0.217 1.0 F F12 1 0.172 0.172 0.005 1.0 F F13 1 0.522 0.522 0.146 1.0 F F14 1 0.349 0.349 0.656 1.0 F F15 1 0.652 0.652 0.344 1.0 F F16 1 0.475 0.475 0.858 1.0 F F17 1 0.830 0.830 0.997 1.0 F F18 1 0.719 0.719 0.781 1.0 F F19 1 0.806 0.806 0.532 1.0 F F20 1 0.002 0.002 0.999 1.0 F F21 1 0.892 0.892 0.259 1.0 F F22 1 0.001 0.001 0.501 1.0 F F23 1 0.922 0.922 0.742 1.0 [/CIF]

LaPt3C

Pm-3m

cubic

LaPt3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. La(1) is bonded to twelve equivalent Pt(1) atoms to form LaPt12 cuboctahedra that share corners with twelve equivalent La(1)Pt12 cuboctahedra, faces with six equivalent La(1)Pt12 cuboctahedra, and faces with eight equivalent C(1)Pt6 octahedra. Pt(1) is bonded to four equivalent La(1) and two equivalent C(1) atoms to form a mixture of distorted edge, corner, and face-sharing PtLa4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. C(1) is bonded to six equivalent Pt(1) atoms to form CPt6 octahedra that share corners with six equivalent C(1)Pt6 octahedra and faces with eight equivalent La(1)Pt12 cuboctahedra. The corner-sharing octahedra are not tilted.

LaPt3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. La(1) is bonded to twelve equivalent Pt(1) atoms to form LaPt12 cuboctahedra that share corners with twelve equivalent La(1)Pt12 cuboctahedra, faces with six equivalent La(1)Pt12 cuboctahedra, and faces with eight equivalent C(1)Pt6 octahedra. All La(1)-Pt(1) bond lengths are 3.12 Å. Pt(1) is bonded to four equivalent La(1) and two equivalent C(1) atoms to form a mixture of distorted edge, corner, and face-sharing PtLa4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Both Pt(1)-C(1) bond lengths are 2.20 Å. C(1) is bonded to six equivalent Pt(1) atoms to form CPt6 octahedra that share corners with six equivalent C(1)Pt6 octahedra and faces with eight equivalent La(1)Pt12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_LaPt3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.407 _cell_length_b 4.407 _cell_length_c 4.407 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPt3C _chemical_formula_sum 'La1 Pt3 C1' _cell_volume 85.579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.000 1.0 Pt Pt1 1 0.000 0.500 0.500 1.0 Pt Pt2 1 0.500 0.500 0.000 1.0 Pt Pt3 1 0.500 0.000 0.500 1.0 C C4 1 0.500 0.500 0.500 1.0 [/CIF]

Be2Ta

Fd-3m

cubic

Be2Ta is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Be(1) is bonded to six equivalent Be(1) and six equivalent Ta(1) atoms to form a mixture of face, corner, and edge-sharing BeTa6Be6 cuboctahedra. Ta(1) is bonded in a 16-coordinate geometry to twelve equivalent Be(1) and four equivalent Ta(1) atoms.

Be2Ta is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Be(1) is bonded to six equivalent Be(1) and six equivalent Ta(1) atoms to form a mixture of face, corner, and edge-sharing BeTa6Be6 cuboctahedra. All Be(1)-Be(1) bond lengths are 2.30 Å. All Be(1)-Ta(1) bond lengths are 2.70 Å. Ta(1) is bonded in a 16-coordinate geometry to twelve equivalent Be(1) and four equivalent Ta(1) atoms. All Ta(1)-Ta(1) bond lengths are 2.82 Å.

[CIF] data_TaBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.604 _cell_length_b 4.604 _cell_length_c 4.604 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe2 _chemical_formula_sum 'Ta2 Be4' _cell_volume 69.029 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.875 0.875 0.875 1.0 Ta Ta1 1 0.125 0.125 0.125 1.0 Be Be2 1 0.500 0.500 0.500 1.0 Be Be3 1 0.500 0.500 0.000 1.0 Be Be4 1 0.000 0.500 0.500 1.0 Be Be5 1 0.500 0.000 0.500 1.0 [/CIF]

Li4Co2OF7

Pc

monoclinic

Li4Co2OF7 is Spinel-derived structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(4), and one F(5) atom to form LiF4 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, and corners with three equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(6), and one F(7) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, and corners with three equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the third Li site, Li(3) is bonded to one O(1), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form LiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(5), and one F(7) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Co(1)OF5 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded to one Li(1), one Li(4), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(1), and one Co(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Li(4), and one Co(1) atom to form a mixture of distorted corner and edge-sharing FLi3Co trigonal pyramids. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Co(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Co(1) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Co(2) atom.

Li4Co2OF7 is Spinel-derived structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(4), and one F(5) atom to form LiF4 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, and corners with three equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Li(1)-F(2) bond length is 1.97 Å. The Li(1)-F(3) bond length is 1.99 Å. The Li(1)-F(4) bond length is 1.94 Å. The Li(1)-F(5) bond length is 1.94 Å. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(6), and one F(7) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(4)F6 octahedra, corners with three equivalent Li(3)OF5 octahedra, corners with three equivalent Co(1)OF5 octahedra, and corners with three equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. The Li(2)-O(1) bond length is 2.00 Å. The Li(2)-F(1) bond length is 1.94 Å. The Li(2)-F(6) bond length is 1.92 Å. The Li(2)-F(7) bond length is 1.94 Å. In the third Li site, Li(3) is bonded to one O(1), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form LiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. The Li(3)-O(1) bond length is 2.13 Å. The Li(3)-F(3) bond length is 2.11 Å. The Li(3)-F(4) bond length is 2.02 Å. The Li(3)-F(5) bond length is 2.04 Å. The Li(3)-F(6) bond length is 2.09 Å. The Li(3)-F(7) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. The Li(4)-F(1) bond length is 2.04 Å. The Li(4)-F(2) bond length is 2.10 Å. The Li(4)-F(4) bond length is 2.06 Å. The Li(4)-F(5) bond length is 2.04 Å. The Li(4)-F(6) bond length is 2.06 Å. The Li(4)-F(7) bond length is 2.03 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. The Co(1)-O(1) bond length is 1.75 Å. The Co(1)-F(1) bond length is 2.09 Å. The Co(1)-F(2) bond length is 2.06 Å. The Co(1)-F(3) bond length is 2.09 Å. The Co(1)-F(4) bond length is 2.01 Å. The Co(1)-F(6) bond length is 2.01 Å. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(5), and one F(7) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The Co(2)-O(1) bond length is 1.97 Å. The Co(2)-F(1) bond length is 2.15 Å. The Co(2)-F(2) bond length is 2.09 Å. The Co(2)-F(3) bond length is 2.10 Å. The Co(2)-F(5) bond length is 2.03 Å. The Co(2)-F(7) bond length is 2.03 Å. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded to one Li(1), one Li(4), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing FLi2Co2 trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(1), and one Co(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Li(4), and one Co(1) atom to form a mixture of distorted corner and edge-sharing FLi3Co trigonal pyramids. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Co(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Co(1) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Co(2) atom.

[CIF] data_Li4Co2OF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.027 _cell_length_b 5.901 _cell_length_c 8.498 _cell_angle_alpha 89.460 _cell_angle_beta 89.999 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Co2OF7 _chemical_formula_sum 'Li8 Co4 O2 F14' _cell_volume 302.228 _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 0.502 0.510 0.491 1.0 Li Li1 1 0.998 0.010 0.991 1.0 Li Li2 1 0.499 0.992 0.259 1.0 Li Li3 1 0.001 0.492 0.759 1.0 Li Li4 1 0.999 0.249 0.374 1.0 Li Li5 1 0.501 0.749 0.874 1.0 Li Li6 1 0.001 0.745 0.378 1.0 Li Li7 1 0.499 0.245 0.878 1.0 Co Co8 1 0.770 0.022 0.626 1.0 Co Co9 1 0.730 0.522 0.126 1.0 Co Co10 1 0.256 0.509 0.124 1.0 Co Co11 1 0.244 0.009 0.624 1.0 O O12 1 0.512 0.716 0.124 1.0 O O13 1 0.988 0.216 0.624 1.0 F F14 1 0.508 0.252 0.118 1.0 F F15 1 0.992 0.752 0.618 1.0 F F16 1 0.994 0.742 0.131 1.0 F F17 1 0.506 0.242 0.631 1.0 F F18 1 0.987 0.284 0.126 1.0 F F19 1 0.513 0.784 0.626 1.0 F F20 1 0.766 0.494 0.360 1.0 F F21 1 0.265 0.997 0.863 1.0 F F22 1 0.235 0.497 0.363 1.0 F F23 1 0.734 0.994 0.860 1.0 F F24 1 0.760 0.993 0.390 1.0 F F25 1 0.267 0.496 0.886 1.0 F F26 1 0.233 0.996 0.386 1.0 F F27 1 0.740 0.493 0.890 1.0 [/CIF]

Li4Cr5MnO12

C2/m

monoclinic

Li4Cr5MnO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with three equivalent Cr(2)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. Mn(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Cr(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(2), and one Mn(1) atom to form OLi2MnCr2 trigonal bipyramids that share corners with two equivalent O(2)Li2Cr3 trigonal bipyramids, corners with three equivalent O(1)Li2MnCr2 trigonal bipyramids, an edgeedge with one O(2)Li2Cr3 trigonal bipyramid, and edges with four equivalent O(1)Li2MnCr2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form OLi2Cr3 trigonal bipyramids that share corners with two equivalent O(1)Li2MnCr2 trigonal bipyramids, corners with three equivalent O(2)Li2Cr3 trigonal bipyramids, an edgeedge with one O(1)Li2MnCr2 trigonal bipyramid, and edges with four equivalent O(2)Li2Cr3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Mn(1) atom.

Li4Cr5MnO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There is one shorter (2.06 Å) and one longer (2.12 Å) Li(1)-O(1) bond length. There is one shorter (2.01 Å) and one longer (2.08 Å) Li(1)-O(2) bond length. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. Both Cr(1)-O(3) bond lengths are 1.95 Å. There are two shorter (1.99 Å) and two longer (2.03 Å) Cr(1)-O(2) bond lengths. In the second Cr site, Cr(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with three equivalent Cr(2)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. Both Cr(2)-O(4) bond lengths are 1.98 Å. There are two shorter (2.02 Å) and two longer (2.04 Å) Cr(2)-O(1) bond lengths. In the third Cr site, Cr(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CrO6 octahedra. Both Cr(3)-O(3) bond lengths are 1.95 Å. All Cr(3)-O(2) bond lengths are 2.05 Å. Mn(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Cr(2)O6 octahedra. Both Mn(1)-O(4) bond lengths are 1.93 Å. All Mn(1)-O(1) bond lengths are 1.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(2), and one Mn(1) atom to form OLi2MnCr2 trigonal bipyramids that share corners with two equivalent O(2)Li2Cr3 trigonal bipyramids, corners with three equivalent O(1)Li2MnCr2 trigonal bipyramids, an edgeedge with one O(2)Li2Cr3 trigonal bipyramid, and edges with four equivalent O(1)Li2MnCr2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(3), and two equivalent Cr(1) atoms to form OLi2Cr3 trigonal bipyramids that share corners with two equivalent O(1)Li2MnCr2 trigonal bipyramids, corners with three equivalent O(2)Li2Cr3 trigonal bipyramids, an edgeedge with one O(1)Li2MnCr2 trigonal bipyramid, and edges with four equivalent O(2)Li2Cr3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3) and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Mn(1) atom.

[CIF] data_Li4MnCr5O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.120 _cell_length_b 5.120 _cell_length_c 10.103 _cell_angle_alpha 89.928 _cell_angle_beta 89.928 _cell_angle_gamma 119.868 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnCr5O12 _chemical_formula_sum 'Li4 Mn1 Cr5 O12' _cell_volume 229.658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.848 0.347 0.251 1.0 Li Li1 1 0.653 0.152 0.749 1.0 Li Li2 1 0.347 0.848 0.251 1.0 Li Li3 1 0.152 0.653 0.749 1.0 Mn Mn4 1 0.000 0.000 0.000 1.0 Cr Cr5 1 0.835 0.165 0.500 1.0 Cr Cr6 1 0.337 0.663 0.000 1.0 Cr Cr7 1 0.663 0.337 0.000 1.0 Cr Cr8 1 0.165 0.835 0.500 1.0 Cr Cr9 1 0.500 0.500 0.500 1.0 O O10 1 0.994 0.327 0.895 1.0 O O11 1 0.673 0.006 0.105 1.0 O O12 1 0.836 0.492 0.607 1.0 O O13 1 0.492 0.836 0.607 1.0 O O14 1 0.508 0.164 0.393 1.0 O O15 1 0.831 0.831 0.405 1.0 O O16 1 0.164 0.508 0.393 1.0 O O17 1 0.327 0.994 0.895 1.0 O O18 1 0.679 0.679 0.901 1.0 O O19 1 0.006 0.673 0.105 1.0 O O20 1 0.321 0.321 0.099 1.0 O O21 1 0.169 0.169 0.595 1.0 [/CIF]

Sr2MgCu(OBr)2

P1

triclinic

Sr2MgCu(OBr)2 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing SrO4 tetrahedra. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to two equivalent O(2), one Br(2), and four equivalent Br(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent Br(2) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Mg(1), and two equivalent Cu(1) atoms to form corner-sharing OSr2MgCu2 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Sr(1) and two equivalent Sr(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to four equivalent Sr(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Sr(2) and two equivalent Mg(1) atoms.

Sr2MgCu(OBr)2 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing SrO4 tetrahedra. There is one shorter (2.64 Å) and one longer (2.70 Å) Sr(1)-O(1) bond length. There is one shorter (2.45 Å) and one longer (2.46 Å) Sr(1)-O(2) bond length. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to two equivalent O(2), one Br(2), and four equivalent Br(1) atoms. There is one shorter (2.53 Å) and one longer (2.57 Å) Sr(2)-O(2) bond length. The Sr(2)-Br(2) bond length is 3.46 Å. There are three shorter (3.19 Å) and one longer (3.20 Å) Sr(2)-Br(1) bond length. Mg(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent Br(2) atoms. The Mg(1)-O(1) bond length is 2.02 Å. Both Mg(1)-Br(2) bond lengths are 2.61 Å. Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu(1)-O(1) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Mg(1), and two equivalent Cu(1) atoms to form corner-sharing OSr2MgCu2 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Sr(1) and two equivalent Sr(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to four equivalent Sr(2) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Sr(2) and two equivalent Mg(1) atoms.

[CIF] data_Sr2MgCu(BrO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.745 _cell_length_b 4.784 _cell_length_c 11.652 _cell_angle_alpha 98.276 _cell_angle_beta 99.199 _cell_angle_gamma 89.936 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgCu(BrO)2 _chemical_formula_sum 'Sr2 Mg1 Cu1 Br2 O2' _cell_volume 203.900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.510 0.493 0.017 1.0 Sr Sr1 1 0.358 0.402 0.725 1.0 Mg Mg2 1 0.648 0.024 0.296 1.0 Cu Cu3 1 0.060 0.020 0.115 1.0 Br Br4 1 0.814 0.872 0.640 1.0 Br Br5 1 0.208 0.303 0.421 1.0 O O6 1 0.562 0.036 0.121 1.0 O O7 1 0.939 0.450 0.877 1.0 [/CIF]

LiMnP2O7

P1

triclinic

LiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(14), and one O(4) atom. In the second Li site, Li(2) is bonded to one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one P(2)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-57°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-52°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-53°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-61°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one P(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom.

LiMnP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(14), and one O(4) atom. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(14) bond length is 1.99 Å. The Li(1)-O(4) bond length is 2.08 Å. In the second Li site, Li(2) is bonded to one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, an edgeedge with one P(2)O4 tetrahedra, and an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. The Li(2)-O(12) bond length is 2.14 Å. The Li(2)-O(6) bond length is 2.11 Å. The Li(2)-O(7) bond length is 2.00 Å. The Li(2)-O(8) bond length is 2.03 Å. The Li(2)-O(9) bond length is 2.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The Mn(1)-O(10) bond length is 1.95 Å. The Mn(1)-O(11) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 2.02 Å. The Mn(1)-O(5) bond length is 1.94 Å. The Mn(1)-O(7) bond length is 2.21 Å. The Mn(1)-O(8) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The Mn(2)-O(1) bond length is 2.26 Å. The Mn(2)-O(12) bond length is 1.98 Å. The Mn(2)-O(13) bond length is 1.93 Å. The Mn(2)-O(14) bond length is 2.39 Å. The Mn(2)-O(2) bond length is 1.96 Å. The Mn(2)-O(3) bond length is 1.93 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-57°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.63 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-52°. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.64 Å. The P(2)-O(7) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-53°. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.65 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-61°. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(12) bond length is 1.55 Å. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(9) bond length is 1.63 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one P(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom.

[CIF] data_LiMnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.977 _cell_length_b 6.764 _cell_length_c 8.179 _cell_angle_alpha 92.578 _cell_angle_beta 93.629 _cell_angle_gamma 104.318 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnP2O7 _chemical_formula_sum 'Li2 Mn2 P4 O14' _cell_volume 265.718 _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 0.468 0.535 0.923 1.0 Li Li1 1 0.068 0.967 0.435 1.0 Mn Mn2 1 0.505 0.500 0.499 1.0 Mn Mn3 1 0.010 0.010 0.999 1.0 P P4 1 0.548 0.160 0.768 1.0 P P5 1 0.143 0.756 0.695 1.0 P P6 1 0.871 0.252 0.302 1.0 P P7 1 0.462 0.842 0.226 1.0 O O8 1 0.393 0.220 0.910 1.0 O O9 1 0.061 0.770 0.873 1.0 O O10 1 0.792 0.068 0.813 1.0 O O11 1 0.337 0.609 0.692 1.0 O O12 1 0.641 0.332 0.654 1.0 O O13 1 0.328 0.981 0.652 1.0 O O14 1 0.911 0.722 0.561 1.0 O O15 1 0.113 0.273 0.430 1.0 O O16 1 0.695 0.018 0.336 1.0 O O17 1 0.375 0.678 0.349 1.0 O O18 1 0.680 0.396 0.318 1.0 O O19 1 0.209 0.934 0.195 1.0 O O20 1 0.944 0.243 0.122 1.0 O O21 1 0.593 0.784 0.075 1.0 [/CIF]

RbFe2Te3

Cmcm

orthorhombic

RbFe2Te3 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Te(1) and six equivalent Te(2) atoms. Fe(1) is bonded in a 7-coordinate geometry to three equivalent Fe(1), two equivalent Te(1), and two equivalent Te(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1) and four equivalent Fe(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Fe(1) atoms.

RbFe2Te3 crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Te(1) and six equivalent Te(2) atoms. Both Rb(1)-Te(1) bond lengths are 4.01 Å. There are four shorter (3.76 Å) and two longer (4.03 Å) Rb(1)-Te(2) bond lengths. Fe(1) is bonded in a 7-coordinate geometry to three equivalent Fe(1), two equivalent Te(1), and two equivalent Te(2) atoms. There is one shorter (2.54 Å) and two longer (2.81 Å) Fe(1)-Fe(1) bond lengths. Both Fe(1)-Te(1) bond lengths are 2.61 Å. Both Fe(1)-Te(2) bond lengths are 2.56 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1) and four equivalent Fe(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Fe(1) atoms.

[CIF] data_RbFe2Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.614 _cell_length_b 8.436 _cell_length_c 8.436 _cell_angle_alpha 105.101 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbFe2Te3 _chemical_formula_sum 'Rb2 Fe4 Te6' _cell_volume 385.726 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.250 0.652 0.348 1.0 Rb Rb1 1 0.750 0.348 0.652 1.0 Fe Fe2 1 0.500 0.124 0.124 1.0 Fe Fe3 1 0.000 0.876 0.876 1.0 Fe Fe4 1 0.000 0.124 0.124 1.0 Fe Fe5 1 0.500 0.876 0.876 1.0 Te Te6 1 0.750 0.866 0.134 1.0 Te Te7 1 0.250 0.134 0.866 1.0 Te Te8 1 0.750 0.381 0.137 1.0 Te Te9 1 0.250 0.619 0.863 1.0 Te Te10 1 0.250 0.137 0.381 1.0 Te Te11 1 0.750 0.863 0.619 1.0 [/CIF]

LiLu(WO4)2

P2/c

monoclinic

LiLu(WO4)2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Lu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LuO6 octahedra that share corners with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Lu(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Lu(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Lu(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Lu(1) and two equivalent W(1) atoms.

LiLu(WO4)2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(3) bond lengths are 2.03 Å. Lu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LuO6 octahedra that share corners with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. Both Lu(1)-O(1) bond lengths are 2.19 Å. Both Lu(1)-O(2) bond lengths are 2.25 Å. Both Lu(1)-O(4) bond lengths are 2.22 Å. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Lu(1)O6 octahedra and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. The W(1)-O(1) bond length is 1.83 Å. The W(1)-O(2) bond length is 1.83 Å. There is one shorter (1.91 Å) and one longer (2.19 Å) W(1)-O(3) bond length. There is one shorter (2.00 Å) and one longer (2.13 Å) W(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Lu(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Lu(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Lu(1) and two equivalent W(1) atoms.

[CIF] data_LiLu(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.900 _cell_length_b 5.071 _cell_length_c 10.945 _cell_angle_alpha 64.749 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLu(WO4)2 _chemical_formula_sum 'Li2 Lu2 W4 O16' _cell_volume 296.180 _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 0.269 0.500 0.750 1.0 Li Li1 1 0.731 0.500 0.250 1.0 Lu Lu2 1 0.670 0.000 0.750 1.0 Lu Lu3 1 0.330 0.000 0.250 1.0 W W4 1 0.175 0.237 0.510 1.0 W W5 1 0.825 0.763 0.490 1.0 W W6 1 0.175 0.763 0.990 1.0 W W7 1 0.825 0.237 0.010 1.0 O O8 1 0.631 0.784 0.615 1.0 O O9 1 0.369 0.216 0.385 1.0 O O10 1 0.631 0.216 0.885 1.0 O O11 1 0.369 0.784 0.115 1.0 O O12 1 0.372 0.265 0.633 1.0 O O13 1 0.628 0.735 0.367 1.0 O O14 1 0.372 0.735 0.867 1.0 O O15 1 0.628 0.265 0.133 1.0 O O16 1 0.092 0.839 0.611 1.0 O O17 1 0.908 0.161 0.389 1.0 O O18 1 0.092 0.161 0.889 1.0 O O19 1 0.908 0.839 0.111 1.0 O O20 1 0.888 0.339 0.599 1.0 O O21 1 0.112 0.661 0.401 1.0 O O22 1 0.888 0.661 0.901 1.0 O O23 1 0.112 0.339 0.099 1.0 [/CIF]

V3As2

P4/m

tetragonal

V3As2 crystallizes in the tetragonal P4/m space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent V(5), one As(1), and four equivalent As(2) atoms to form distorted VV2As5 square pyramids that share corners with four equivalent V(3)As6 octahedra, corners with two equivalent V(1)V2As5 square pyramids, corners with four equivalent V(2)As5 square pyramids, edges with two equivalent V(5)V8As4 cuboctahedra, an edgeedge with one V(3)As6 octahedra, edges with two equivalent V(2)As5 square pyramids, edges with five equivalent V(1)V2As5 square pyramids, a faceface with one V(3)As6 octahedra, and faces with four equivalent V(1)V2As5 square pyramids. The corner-sharing octahedral tilt angles range from 22-55°. In the second V site, V(2) is bonded to one As(2) and four equivalent As(1) atoms to form distorted VAs5 square pyramids that share a cornercorner with one V(5)V8As4 cuboctahedra, corners with two equivalent V(3)As6 octahedra, corners with four equivalent V(2)As5 square pyramids, corners with four equivalent V(1)V2As5 square pyramids, edges with two equivalent V(3)As6 octahedra, edges with two equivalent V(1)V2As5 square pyramids, and edges with four equivalent V(2)As5 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the third V site, V(3) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form VAs6 octahedra that share corners with four equivalent V(5)V8As4 cuboctahedra, corners with four equivalent V(2)As5 square pyramids, corners with eight equivalent V(1)V2As5 square pyramids, edges with two equivalent V(3)As6 octahedra, edges with two equivalent V(1)V2As5 square pyramids, edges with four equivalent V(2)As5 square pyramids, and faces with two equivalent V(1)V2As5 square pyramids. In the fourth V site, V(4) is bonded in a distorted square co-planar geometry to four equivalent As(1) atoms. In the fifth V site, V(5) is bonded to eight equivalent V(1) and four equivalent As(2) atoms to form distorted VV8As4 cuboctahedra that share corners with eight equivalent V(3)As6 octahedra, corners with four equivalent V(2)As5 square pyramids, edges with eight equivalent V(1)V2As5 square pyramids, and faces with two equivalent V(5)V8As4 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to one V(1), one V(3), one V(4), and four equivalent V(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one V(2), one V(5), two equivalent V(3), and four equivalent V(1) atoms.

V3As2 crystallizes in the tetragonal P4/m space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to two equivalent V(5), one As(1), and four equivalent As(2) atoms to form distorted VV2As5 square pyramids that share corners with four equivalent V(3)As6 octahedra, corners with two equivalent V(1)V2As5 square pyramids, corners with four equivalent V(2)As5 square pyramids, edges with two equivalent V(5)V8As4 cuboctahedra, an edgeedge with one V(3)As6 octahedra, edges with two equivalent V(2)As5 square pyramids, edges with five equivalent V(1)V2As5 square pyramids, a faceface with one V(3)As6 octahedra, and faces with four equivalent V(1)V2As5 square pyramids. The corner-sharing octahedral tilt angles range from 22-55°. Both V(1)-V(5) bond lengths are 2.71 Å. The V(1)-As(1) bond length is 2.45 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) V(1)-As(2) bond lengths. In the second V site, V(2) is bonded to one As(2) and four equivalent As(1) atoms to form distorted VAs5 square pyramids that share a cornercorner with one V(5)V8As4 cuboctahedra, corners with two equivalent V(3)As6 octahedra, corners with four equivalent V(2)As5 square pyramids, corners with four equivalent V(1)V2As5 square pyramids, edges with two equivalent V(3)As6 octahedra, edges with two equivalent V(1)V2As5 square pyramids, and edges with four equivalent V(2)As5 square pyramids. The corner-sharing octahedral tilt angles are 45°. The V(2)-As(2) bond length is 2.55 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) V(2)-As(1) bond lengths. In the third V site, V(3) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form VAs6 octahedra that share corners with four equivalent V(5)V8As4 cuboctahedra, corners with four equivalent V(2)As5 square pyramids, corners with eight equivalent V(1)V2As5 square pyramids, edges with two equivalent V(3)As6 octahedra, edges with two equivalent V(1)V2As5 square pyramids, edges with four equivalent V(2)As5 square pyramids, and faces with two equivalent V(1)V2As5 square pyramids. Both V(3)-As(1) bond lengths are 2.49 Å. All V(3)-As(2) bond lengths are 2.69 Å. In the fourth V site, V(4) is bonded in a distorted square co-planar geometry to four equivalent As(1) atoms. All V(4)-As(1) bond lengths are 2.57 Å. In the fifth V site, V(5) is bonded to eight equivalent V(1) and four equivalent As(2) atoms to form distorted VV8As4 cuboctahedra that share corners with eight equivalent V(3)As6 octahedra, corners with four equivalent V(2)As5 square pyramids, edges with eight equivalent V(1)V2As5 square pyramids, and faces with two equivalent V(5)V8As4 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All V(5)-As(2) bond lengths are 2.74 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to one V(1), one V(3), one V(4), and four equivalent V(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one V(2), one V(5), two equivalent V(3), and four equivalent V(1) atoms.

[CIF] data_V3As2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.318 _cell_length_b 9.546 _cell_length_c 9.547 _cell_angle_alpha 89.996 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3As2 _chemical_formula_sum 'V12 As8' _cell_volume 302.395 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.500 0.126 0.186 1.0 V V1 1 0.500 0.814 0.126 1.0 V V2 1 0.500 0.186 0.874 1.0 V V3 1 0.500 0.874 0.814 1.0 V V4 1 0.000 0.398 0.289 1.0 V V5 1 0.000 0.711 0.398 1.0 V V6 1 0.000 0.289 0.602 1.0 V V7 1 0.000 0.602 0.711 1.0 V V8 1 0.500 0.000 0.500 1.0 V V9 1 0.500 0.500 0.000 1.0 V V10 1 0.500 0.500 0.500 1.0 V V11 1 0.000 0.000 0.000 1.0 As As12 1 0.500 0.245 0.412 1.0 As As13 1 0.500 0.588 0.245 1.0 As As14 1 0.500 0.412 0.755 1.0 As As15 1 0.500 0.755 0.588 1.0 As As16 1 0.000 0.283 0.048 1.0 As As17 1 0.000 0.952 0.283 1.0 As As18 1 0.000 0.048 0.717 1.0 As As19 1 0.000 0.717 0.952 1.0 [/CIF]

Mn3Co4P6(HO6)4

P-1

triclinic

Mn3Co4P6(HO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(11) atoms to form CoO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. In the second Co site, Co(2) is bonded to one O(12), one O(4), one O(5), one O(7), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. There are three 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(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-60°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(3), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-54°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(3) and one O(5) atom. In the second H site, H(2) is bonded in a linear geometry to one O(12) and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Co(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one P(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Co(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Co(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Co(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(1), one P(3), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Co(2), one P(3), and one H(2) atom.

Mn3Co4P6(HO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. Both Mn(1)-O(10) bond lengths are 2.27 Å. Both Mn(1)-O(3) bond lengths are 2.17 Å. Both Mn(1)-O(8) bond lengths are 2.23 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. The Mn(2)-O(1) bond length is 2.12 Å. The Mn(2)-O(10) bond length is 2.16 Å. The Mn(2)-O(2) bond length is 2.15 Å. The Mn(2)-O(4) bond length is 2.22 Å. The Mn(2)-O(7) bond length is 2.17 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(8), one O(9), and two equivalent O(11) atoms to form CoO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, an edgeedge with one Co(1)O6 octahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. The Co(1)-O(1) bond length is 2.15 Å. The Co(1)-O(2) bond length is 2.22 Å. The Co(1)-O(8) bond length is 2.12 Å. The Co(1)-O(9) bond length is 2.10 Å. There is one shorter (2.09 Å) and one longer (2.11 Å) Co(1)-O(11) bond length. In the second Co site, Co(2) is bonded to one O(12), one O(4), one O(5), one O(7), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one Mn(2)O5 trigonal bipyramid. The Co(2)-O(12) bond length is 2.18 Å. The Co(2)-O(4) bond length is 2.11 Å. The Co(2)-O(5) bond length is 2.13 Å. The Co(2)-O(7) bond length is 2.12 Å. There is one shorter (2.07 Å) and one longer (2.11 Å) Co(2)-O(6) bond length. There are three 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(8) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-60°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.60 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(1), one O(11), one O(3), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-54°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-57°. The P(3)-O(10) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.61 Å. The P(3)-O(7) bond length is 1.55 Å. The P(3)-O(9) bond length is 1.53 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(3) and one O(5) atom. The H(1)-O(3) bond length is 1.40 Å. The H(1)-O(5) bond length is 1.07 Å. In the second H site, H(2) is bonded in a linear geometry to one O(12) and one O(9) atom. The H(2)-O(12) bond length is 1.03 Å. The H(2)-O(9) bond length is 1.59 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Co(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one P(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Co(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Co(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Co(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(1), one P(3), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Co(2), one P(3), and one H(2) atom.

[CIF] data_Mn3Co4P6(HO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.601 _cell_length_b 8.045 _cell_length_c 9.685 _cell_angle_alpha 104.613 _cell_angle_beta 108.968 _cell_angle_gamma 101.449 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Co4P6(HO6)4 _chemical_formula_sum 'Mn3 Co4 P6 H4 O24' _cell_volume 448.031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.500 0.500 1.0 Mn Mn1 1 0.280 0.311 0.785 1.0 Mn Mn2 1 0.720 0.689 0.215 1.0 Co Co3 1 0.613 0.043 0.393 1.0 Co Co4 1 0.387 0.957 0.607 1.0 Co Co5 1 0.054 0.210 0.016 1.0 Co Co6 1 0.946 0.790 0.984 1.0 P P7 1 0.226 0.649 0.276 1.0 P P8 1 0.774 0.351 0.724 1.0 P P9 1 0.091 0.083 0.327 1.0 P P10 1 0.909 0.917 0.673 1.0 P P11 1 0.586 0.261 0.129 1.0 P P12 1 0.414 0.739 0.871 1.0 H H13 1 0.182 0.379 0.306 1.0 H H14 1 0.818 0.621 0.694 1.0 H H15 1 0.369 0.919 0.061 1.0 H H16 1 0.631 0.081 0.939 1.0 O O17 1 0.119 0.031 0.663 1.0 O O18 1 0.881 0.969 0.337 1.0 O O19 1 0.448 0.749 0.272 1.0 O O20 1 0.552 0.251 0.728 1.0 O O21 1 0.121 0.287 0.399 1.0 O O22 1 0.879 0.713 0.601 1.0 O O23 1 0.019 0.674 0.160 1.0 O O24 1 0.981 0.326 0.840 1.0 O O25 1 0.204 0.439 0.223 1.0 O O26 1 0.796 0.561 0.777 1.0 O O27 1 0.058 0.043 0.153 1.0 O O28 1 0.942 0.957 0.847 1.0 O O29 1 0.378 0.285 0.013 1.0 O O30 1 0.622 0.715 0.987 1.0 O O31 1 0.221 0.693 0.441 1.0 O O32 1 0.779 0.307 0.559 1.0 O O33 1 0.521 0.109 0.189 1.0 O O34 1 0.479 0.891 0.811 1.0 O O35 1 0.735 0.441 0.260 1.0 O O36 1 0.265 0.559 0.740 1.0 O O37 1 0.304 0.038 0.413 1.0 O O38 1 0.696 0.962 0.587 1.0 O O39 1 0.727 0.202 0.027 1.0 O O40 1 0.273 0.798 0.973 1.0 [/CIF]

Li4Fe3O8

R-3m

trigonal

Li4Fe3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids.

Li4Fe3O8 crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Li(1)-O(2) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. The Li(2)-O(1) bond length is 1.86 Å. All Li(2)-O(2) bond lengths are 2.08 Å. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Li(3)-O(2) bond lengths are 2.07 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.02 Å. All Fe(1)-O(2) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids.

[CIF] data_Li4Fe3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.142 _cell_length_b 6.142 _cell_length_c 6.142 _cell_angle_alpha 56.653 _cell_angle_beta 56.653 _cell_angle_gamma 56.653 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Fe3O8 _chemical_formula_sum 'Li4 Fe3 O8' _cell_volume 151.164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.640 0.640 0.640 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Li Li3 1 0.360 0.360 0.360 1.0 Fe Fe4 1 0.000 0.000 0.500 1.0 Fe Fe5 1 0.500 0.000 0.000 1.0 Fe Fe6 1 0.000 0.500 0.000 1.0 O O7 1 0.761 0.761 0.761 1.0 O O8 1 0.255 0.255 0.781 1.0 O O9 1 0.781 0.255 0.255 1.0 O O10 1 0.255 0.781 0.255 1.0 O O11 1 0.239 0.239 0.239 1.0 O O12 1 0.745 0.745 0.219 1.0 O O13 1 0.219 0.745 0.745 1.0 O O14 1 0.745 0.219 0.745 1.0 [/CIF]

Li3Bi

Fm-3m

cubic

Li3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Bi(1) atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Bi4 tetrahedra. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Bi(1) atoms. Bi(1) is bonded in a body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

Li3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Bi(1) atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Bi4 tetrahedra. All Li(1)-Li(2) bond lengths are 2.90 Å. All Li(1)-Bi(1) bond lengths are 2.90 Å. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to eight equivalent Li(1) and six equivalent Bi(1) atoms. All Li(2)-Bi(1) bond lengths are 3.35 Å. Bi(1) is bonded in a body-centered cubic geometry to six equivalent Li(2) and eight equivalent Li(1) atoms.

[CIF] data_Li3Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.731 _cell_length_b 4.731 _cell_length_c 4.731 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Bi _chemical_formula_sum 'Li3 Bi1' _cell_volume 74.888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.750 0.750 0.750 1.0 Li Li1 1 0.500 0.500 0.500 1.0 Li Li2 1 0.250 0.250 0.250 1.0 Bi Bi3 1 0.000 0.000 0.000 1.0 [/CIF]

Sr(NiP2)2

Fddd

orthorhombic

Sr(NiP2)2 crystallizes in the orthorhombic Fddd space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent P(1) atoms. Ni(1) is bonded to four equivalent P(1) atoms to form distorted edge-sharing NiP4 tetrahedra. P(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Ni(1), and two equivalent P(1) atoms.

Sr(NiP2)2 crystallizes in the orthorhombic Fddd space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent P(1) atoms. There are four shorter (3.12 Å) and four longer (3.14 Å) Sr(1)-P(1) bond lengths. Ni(1) is bonded to four equivalent P(1) atoms to form distorted edge-sharing NiP4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.21 Å) Ni(1)-P(1) bond lengths. P(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Ni(1), and two equivalent P(1) atoms. There is one shorter (2.23 Å) and one longer (2.25 Å) P(1)-P(1) bond length.

[CIF] data_Sr(NiP2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.183 _cell_length_b 5.429 _cell_length_c 9.773 _cell_angle_alpha 82.729 _cell_angle_beta 74.623 _cell_angle_gamma 61.491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(NiP2)2 _chemical_formula_sum 'Sr2 Ni4 P8' _cell_volume 233.024 _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 0.625 0.250 0.750 1.0 Sr Sr1 1 0.375 0.750 0.250 1.0 Ni Ni2 1 0.005 0.250 0.990 1.0 Ni Ni3 1 0.245 0.250 0.510 1.0 Ni Ni4 1 0.995 0.750 0.010 1.0 Ni Ni5 1 0.755 0.750 0.490 1.0 P P6 1 0.322 0.865 0.864 1.0 P P7 1 0.050 0.635 0.636 1.0 P P8 1 0.314 0.865 0.636 1.0 P P9 1 0.815 0.635 0.864 1.0 P P10 1 0.678 0.135 0.136 1.0 P P11 1 0.950 0.365 0.364 1.0 P P12 1 0.686 0.135 0.364 1.0 P P13 1 0.185 0.365 0.136 1.0 [/CIF]

K4Li7Mn2O8

P1

triclinic

K4Li7Mn2O8 crystallizes in the triclinic P1 space group. There are eight inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(14), and one O(2) atom. In the second K site, K(2) is bonded in a 3-coordinate geometry to one O(12), one O(16), and one O(3) atom. In the third K site, K(3) is bonded in a 4-coordinate geometry to one O(13), one O(5), one O(6), and one O(7) atom. In the fourth K site, K(4) is bonded in a 3-coordinate geometry to one O(2), one O(6), and one O(7) atom. In the fifth K site, K(5) is bonded in a 3-coordinate geometry to one O(11), one O(15), and one O(9) atom. In the sixth K site, K(6) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(4), and one O(9) atom. In the seventh K site, K(7) is bonded in a 3-coordinate geometry to one O(1), one O(14), and one O(5) atom. In the eighth K site, K(8) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(3), and one O(8) atom. There are fourteen inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to one O(13) and one O(4) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(2), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Li(12)O4 tetrahedra, an edgeedge with one Li(13)O4 tetrahedra, and an edgeedge with one Mn(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(14), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Mn(4)O4 tetrahedra, an edgeedge with one Li(11)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, and an edgeedge with one Mn(1)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(15), one O(16), one O(4), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(13)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, an edgeedge with one Li(13)O4 tetrahedra, and an edgeedge with one Mn(3)O4 tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(5), and one O(7) atom. In the seventh Li site, Li(7) is bonded in a linear geometry to one O(10) and one O(8) atom. In the eighth Li site, Li(8) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(11)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. In the ninth Li site, Li(9) is bonded to one O(11), one O(12), one O(3), and one O(8) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(11)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, an edgeedge with one Li(11)O4 tetrahedra, and an edgeedge with one Mn(1)O4 tetrahedra. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(8), and one O(9) atom. In the eleventh Li site, Li(11) is bonded to one O(11), one O(12), one O(14), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Li(9)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. In the twelfth Li site, Li(12) is bonded to one O(1), one O(13), one O(2), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(13)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Mn(2)O4 tetrahedra. In the thirteenth Li site, Li(13) is bonded to one O(15), one O(16), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Mn(3)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, and an edgeedge with one Mn(2)O4 tetrahedra. In the fourteenth Li site, Li(14) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(3), and one O(4) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(3), one O(4), and one O(5) atom to form MnO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Li(9)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(15), and one O(7) atom to form MnO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(12)O4 tetrahedra, and an edgeedge with one Li(13)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(16), one O(2), one O(8), and one O(9) atom to form MnO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Li(5)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(13), one O(14), and one O(6) atom to form MnO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Li(11)O4 tetrahedra, and an edgeedge with one Li(8)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one K(7), one Li(12), one Li(3), one Li(6), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one K(4), one Li(12), one Li(2), one Li(3), and one Mn(3) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one K(2), one K(8), one Li(11), one Li(14), one Li(4), one Li(9), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(6), one Li(1), one Li(14), one Li(5), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(3), one K(7), one Li(4), one Li(6), one Li(8), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one K(3), one K(4), one Li(2), one Li(4), one Li(8), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one K(3), one K(4), one Li(12), one Li(13), one Li(3), one Li(6), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one K(8), one Li(10), one Li(7), one Li(9), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one K(5), one K(6), one Li(10), one Li(13), one Li(3), one Li(5), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one K(1), one Li(6), one Li(7), one Li(8), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one K(5), one K(6), one Li(11), one Li(14), one Li(9), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one K(2), one K(6), one Li(10), one Li(11), one Li(9), and one Mn(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one K(3), one Li(1), one Li(12), one Li(2), and one Mn(4) atom. In the fourteenth O site, O(14) is bonded in a 7-coordinate geometry to one K(1), one K(7), one Li(11), one Li(2), one Li(4), one Li(8), and one Mn(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one K(5), one K(8), one Li(13), one Li(14), one Li(5), and one Mn(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one K(2), one K(8), one Li(10), one Li(13), one Li(5), and one Mn(3) atom.

K4Li7Mn2O8 crystallizes in the triclinic P1 space group. There are eight inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(14), and one O(2) atom. The K(1)-O(1) bond length is 2.82 Å. The K(1)-O(10) bond length is 2.77 Å. The K(1)-O(14) bond length is 2.55 Å. The K(1)-O(2) bond length is 2.90 Å. In the second K site, K(2) is bonded in a 3-coordinate geometry to one O(12), one O(16), and one O(3) atom. The K(2)-O(12) bond length is 2.84 Å. The K(2)-O(16) bond length is 2.74 Å. The K(2)-O(3) bond length is 2.68 Å. In the third K site, K(3) is bonded in a 4-coordinate geometry to one O(13), one O(5), one O(6), and one O(7) atom. The K(3)-O(13) bond length is 2.74 Å. The K(3)-O(5) bond length is 2.86 Å. The K(3)-O(6) bond length is 2.86 Å. The K(3)-O(7) bond length is 2.57 Å. In the fourth K site, K(4) is bonded in a 3-coordinate geometry to one O(2), one O(6), and one O(7) atom. The K(4)-O(2) bond length is 2.79 Å. The K(4)-O(6) bond length is 2.68 Å. The K(4)-O(7) bond length is 2.63 Å. In the fifth K site, K(5) is bonded in a 3-coordinate geometry to one O(11), one O(15), and one O(9) atom. The K(5)-O(11) bond length is 2.77 Å. The K(5)-O(15) bond length is 2.82 Å. The K(5)-O(9) bond length is 2.68 Å. In the sixth K site, K(6) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(4), and one O(9) atom. The K(6)-O(11) bond length is 2.86 Å. The K(6)-O(12) bond length is 2.88 Å. The K(6)-O(4) bond length is 2.74 Å. The K(6)-O(9) bond length is 2.61 Å. In the seventh K site, K(7) is bonded in a 3-coordinate geometry to one O(1), one O(14), and one O(5) atom. The K(7)-O(1) bond length is 2.71 Å. The K(7)-O(14) bond length is 2.63 Å. The K(7)-O(5) bond length is 2.78 Å. In the eighth K site, K(8) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(3), and one O(8) atom. The K(8)-O(15) bond length is 2.84 Å. The K(8)-O(16) bond length is 2.90 Å. The K(8)-O(3) bond length is 2.64 Å. The K(8)-O(8) bond length is 2.70 Å. There are fourteen inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to one O(13) and one O(4) atom. The Li(1)-O(13) bond length is 1.78 Å. The Li(1)-O(4) bond length is 1.80 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(2), and one O(6) atom. The Li(2)-O(13) bond length is 2.03 Å. The Li(2)-O(14) bond length is 2.36 Å. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(6) bond length is 1.92 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, an edgeedge with one Li(12)O4 tetrahedra, an edgeedge with one Li(13)O4 tetrahedra, and an edgeedge with one Mn(3)O4 tetrahedra. The Li(3)-O(1) bond length is 1.92 Å. The Li(3)-O(2) bond length is 2.11 Å. The Li(3)-O(7) bond length is 1.93 Å. The Li(3)-O(9) bond length is 2.13 Å. In the fourth Li site, Li(4) is bonded to one O(14), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Mn(4)O4 tetrahedra, an edgeedge with one Li(11)O4 tetrahedra, an edgeedge with one Li(8)O4 tetrahedra, and an edgeedge with one Mn(1)O4 tetrahedra. The Li(4)-O(14) bond length is 1.94 Å. The Li(4)-O(3) bond length is 2.15 Å. The Li(4)-O(5) bond length is 2.13 Å. The Li(4)-O(6) bond length is 1.92 Å. In the fifth Li site, Li(5) is bonded to one O(15), one O(16), one O(4), and one O(9) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(13)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, an edgeedge with one Li(13)O4 tetrahedra, and an edgeedge with one Mn(3)O4 tetrahedra. The Li(5)-O(15) bond length is 1.93 Å. The Li(5)-O(16) bond length is 2.14 Å. The Li(5)-O(4) bond length is 2.14 Å. The Li(5)-O(9) bond length is 2.15 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(5), and one O(7) atom. The Li(6)-O(1) bond length is 1.92 Å. The Li(6)-O(10) bond length is 2.05 Å. The Li(6)-O(5) bond length is 2.07 Å. The Li(6)-O(7) bond length is 2.30 Å. In the seventh Li site, Li(7) is bonded in a linear geometry to one O(10) and one O(8) atom. The Li(7)-O(10) bond length is 1.78 Å. The Li(7)-O(8) bond length is 1.79 Å. In the eighth Li site, Li(8) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(11)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(1)O4 tetrahedra, a cornercorner with one Mn(2)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. The Li(8)-O(10) bond length is 2.13 Å. The Li(8)-O(14) bond length is 2.07 Å. The Li(8)-O(5) bond length is 2.06 Å. The Li(8)-O(6) bond length is 2.12 Å. In the ninth Li site, Li(9) is bonded to one O(11), one O(12), one O(3), and one O(8) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(11)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, an edgeedge with one Li(11)O4 tetrahedra, and an edgeedge with one Mn(1)O4 tetrahedra. The Li(9)-O(11) bond length is 2.11 Å. The Li(9)-O(12) bond length is 1.95 Å. The Li(9)-O(3) bond length is 2.16 Å. The Li(9)-O(8) bond length is 2.11 Å. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(8), and one O(9) atom. The Li(10)-O(12) bond length is 1.93 Å. The Li(10)-O(16) bond length is 2.01 Å. The Li(10)-O(8) bond length is 2.06 Å. The Li(10)-O(9) bond length is 2.35 Å. In the eleventh Li site, Li(11) is bonded to one O(11), one O(12), one O(14), and one O(3) atom to form LiO4 tetrahedra that share a cornercorner with one Li(8)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, an edgeedge with one Li(9)O4 tetrahedra, and an edgeedge with one Mn(4)O4 tetrahedra. The Li(11)-O(11) bond length is 2.04 Å. The Li(11)-O(12) bond length is 2.08 Å. The Li(11)-O(14) bond length is 2.04 Å. The Li(11)-O(3) bond length is 2.07 Å. In the twelfth Li site, Li(12) is bonded to one O(1), one O(13), one O(2), and one O(7) atom to form distorted LiO4 tetrahedra that share a cornercorner with one Li(13)O4 tetrahedra, a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Mn(3)O4 tetrahedra, a cornercorner with one Mn(4)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Mn(2)O4 tetrahedra. The Li(12)-O(1) bond length is 2.09 Å. The Li(12)-O(13) bond length is 2.10 Å. The Li(12)-O(2) bond length is 2.10 Å. The Li(12)-O(7) bond length is 2.08 Å. In the thirteenth Li site, Li(13) is bonded to one O(15), one O(16), one O(7), and one O(9) atom to form LiO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Mn(3)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, an edgeedge with one Li(5)O4 tetrahedra, and an edgeedge with one Mn(2)O4 tetrahedra. The Li(13)-O(15) bond length is 2.09 Å. The Li(13)-O(16) bond length is 2.03 Å. The Li(13)-O(7) bond length is 2.05 Å. The Li(13)-O(9) bond length is 2.08 Å. In the fourteenth Li site, Li(14) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(3), and one O(4) atom. The Li(14)-O(11) bond length is 2.03 Å. The Li(14)-O(15) bond length is 1.94 Å. The Li(14)-O(3) bond length is 2.29 Å. The Li(14)-O(4) bond length is 2.07 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(3), one O(4), and one O(5) atom to form MnO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Li(9)O4 tetrahedra. The Mn(1)-O(11) bond length is 1.91 Å. The Mn(1)-O(3) bond length is 1.89 Å. The Mn(1)-O(4) bond length is 2.15 Å. The Mn(1)-O(5) bond length is 1.91 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(15), and one O(7) atom to form MnO4 tetrahedra that share a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, an edgeedge with one Li(12)O4 tetrahedra, and an edgeedge with one Li(13)O4 tetrahedra. The Mn(2)-O(1) bond length is 2.04 Å. The Mn(2)-O(10) bond length is 2.16 Å. The Mn(2)-O(15) bond length is 2.06 Å. The Mn(2)-O(7) bond length is 2.06 Å. In the third Mn site, Mn(3) is bonded to one O(16), one O(2), one O(8), and one O(9) atom to form MnO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, an edgeedge with one Li(3)O4 tetrahedra, and an edgeedge with one Li(5)O4 tetrahedra. The Mn(3)-O(16) bond length is 1.92 Å. The Mn(3)-O(2) bond length is 1.91 Å. The Mn(3)-O(8) bond length is 2.14 Å. The Mn(3)-O(9) bond length is 1.90 Å. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(13), one O(14), and one O(6) atom to form MnO4 tetrahedra that share a cornercorner with one Li(12)O4 tetrahedra, a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, an edgeedge with one Li(11)O4 tetrahedra, and an edgeedge with one Li(8)O4 tetrahedra. The Mn(4)-O(12) bond length is 2.06 Å. The Mn(4)-O(13) bond length is 2.16 Å. The Mn(4)-O(14) bond length is 2.06 Å. The Mn(4)-O(6) bond length is 2.04 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one K(7), one Li(12), one Li(3), one Li(6), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), one K(4), one Li(12), one Li(2), one Li(3), and one Mn(3) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one K(2), one K(8), one Li(11), one Li(14), one Li(4), one Li(9), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(6), one Li(1), one Li(14), one Li(5), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(3), one K(7), one Li(4), one Li(6), one Li(8), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one K(3), one K(4), one Li(2), one Li(4), one Li(8), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one K(3), one K(4), one Li(12), one Li(13), one Li(3), one Li(6), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one K(8), one Li(10), one Li(7), one Li(9), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one K(5), one K(6), one Li(10), one Li(13), one Li(3), one Li(5), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one K(1), one Li(6), one Li(7), one Li(8), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one K(5), one K(6), one Li(11), one Li(14), one Li(9), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one K(2), one K(6), one Li(10), one Li(11), one Li(9), and one Mn(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one K(3), one Li(1), one Li(12), one Li(2), and one Mn(4) atom. In the fourteenth O site, O(14) is bonded in a 7-coordinate geometry to one K(1), one K(7), one Li(11), one Li(2), one Li(4), one Li(8), and one Mn(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one K(5), one K(8), one Li(13), one Li(14), one Li(5), and one Mn(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one K(2), one K(8), one Li(10), one Li(13), one Li(5), and one Mn(3) atom.

[CIF] data_K4Li7Mn2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.703 _cell_length_b 8.975 _cell_length_c 10.928 _cell_angle_alpha 90.028 _cell_angle_beta 97.992 _cell_angle_gamma 90.012 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Li7Mn2O8 _chemical_formula_sum 'K8 Li14 Mn4 O16' _cell_volume 553.894 _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 0.087 0.006 0.837 1.0 K K1 1 0.132 0.757 0.370 1.0 K K2 1 0.422 0.502 0.660 1.0 K K3 1 0.626 0.747 0.860 1.0 K K4 1 0.382 0.252 0.123 1.0 K K5 1 0.587 0.500 0.337 1.0 K K6 1 0.890 0.252 0.633 1.0 K K7 1 0.920 0.004 0.158 1.0 Li Li8 1 0.007 0.508 0.502 1.0 Li Li9 1 0.096 0.748 0.693 1.0 Li Li10 1 0.318 0.482 0.927 1.0 Li Li11 1 0.190 0.983 0.573 1.0 Li Li12 1 0.073 0.478 0.202 1.0 Li Li13 1 0.415 0.249 0.809 1.0 Li Li14 1 0.495 0.990 0.997 1.0 Li Li15 1 0.576 0.015 0.696 1.0 Li Li16 1 0.435 0.980 0.298 1.0 Li Li17 1 0.598 0.756 0.194 1.0 Li Li18 1 0.807 0.012 0.436 1.0 Li Li19 1 0.933 0.511 0.805 1.0 Li Li20 1 0.701 0.511 0.064 1.0 Li Li21 1 0.913 0.256 0.308 1.0 Mn Mn22 1 0.344 0.209 0.449 1.0 Mn Mn23 1 0.839 0.279 0.949 1.0 Mn Mn24 1 0.164 0.707 0.051 1.0 Mn Mn25 1 0.669 0.782 0.552 1.0 O O26 1 0.124 0.319 0.859 1.0 O O27 1 0.150 0.688 0.877 1.0 O O28 1 0.136 0.055 0.384 1.0 O O29 1 0.154 0.410 0.391 1.0 O O30 1 0.364 0.188 0.624 1.0 O O31 1 0.382 0.819 0.640 1.0 O O32 1 0.630 0.455 0.881 1.0 O O33 1 0.348 0.906 0.114 1.0 O O34 1 0.368 0.551 0.115 1.0 O O35 1 0.638 0.083 0.884 1.0 O O36 1 0.603 0.183 0.357 1.0 O O37 1 0.642 0.818 0.364 1.0 O O38 1 0.867 0.588 0.622 1.0 O O39 1 0.876 0.959 0.619 1.0 O O40 1 0.868 0.317 0.136 1.0 O O41 1 0.901 0.682 0.142 1.0 [/CIF]

Li5Mn4O8

P1

triclinic

Li5Mn4O8 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(13), one O(15), one O(3), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(7)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(5)O5 square pyramid, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(2), and one O(4) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, a cornercorner with one Li(10)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, edges with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(5)O5 square pyramid, a faceface with one Li(4)O4 tetrahedra, and a faceface with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(16), one O(6), and one O(9) atom to form distorted LiO5 square pyramids that share a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(6)O4 tetrahedra, and an edgeedge with one Li(10)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-82°. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(5)O5 square pyramid, an edgeedge with one Li(9)O5 trigonal bipyramid, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(13), one O(15), and one O(8) atom to form distorted LiO5 square pyramids that share a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-82°. In the sixth Li site, Li(6) is bonded to one O(14), one O(16), one O(4), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(10)O5 trigonal bipyramid, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(13), one O(2), one O(3), one O(5), and one O(8) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(6), and one O(7) atom. In the ninth Li site, Li(9) is bonded to one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, an edgeedge with one Li(5)O5 square pyramid, and an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-79°. In the tenth Li site, Li(10) is bonded to one O(1), one O(4), one O(6), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, and an edgeedge with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-80°. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(3)O5 square pyramids, corners with three equivalent Li(5)O5 square pyramids, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, a cornercorner with one Li(10)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O5 square pyramids, corners with two equivalent Li(5)O5 square pyramids, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(7)O6 octahedra, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(3) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Li(5)O5 square pyramids, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-8°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(11), one O(14), one O(16), one O(4), and one O(9) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O4 tetrahedra, a cornercorner with one Li(10)O5 trigonal bipyramid, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Li(3)O5 square pyramids, and an edgeedge with one Li(10)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(3)O5 square pyramid, a cornercorner with one Li(5)O5 square pyramid, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, corners with three equivalent Li(10)O5 trigonal bipyramids, corners with three equivalent Li(9)O5 trigonal bipyramids, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(10)O5 trigonal bipyramids, corners with two equivalent Li(9)O5 trigonal bipyramids, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, and an edgeedge with one Li(5)O5 square pyramid. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(3)O5 square pyramid, a cornercorner with one Li(5)O5 square pyramid, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. In the eighth Mn site, Mn(8) is bonded to one O(12), one O(14), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(5)O5 square pyramid, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(10), one Li(8), one Mn(4), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-86°. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(2), one Li(4), one Li(7), one Li(9), one Mn(3), one Mn(6), and one Mn(8) atom. In the third O site, O(3) is bonded to one Li(1), one Li(7), one Li(9), one Mn(3), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-86°. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(10), one Li(2), one Li(6), one Li(8), one Mn(4), one Mn(6), and one Mn(8) atom. In the fifth O site, O(5) is bonded to one Li(4), one Li(7), one Li(9), one Mn(2), one Mn(5), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the sixth O site, O(6) is bonded to one Li(10), one Li(3), one Li(8), one Mn(1), one Mn(6), and one Mn(8) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the seventh O site, O(7) is bonded to one Li(10), one Li(6), one Li(8), one Mn(2), one Mn(5), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-85°. In the eighth O site, O(8) is bonded to one Li(5), one Li(7), one Li(9), one Mn(1), one Mn(6), and one Mn(8) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the ninth O site, O(9) is bonded to one Li(1), one Li(10), one Li(3), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-85°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), one Mn(3), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(8), one Mn(2), one Mn(4), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(1), one Mn(3), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(5), one Li(7), one Mn(2), one Mn(3), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(8) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(5), one Li(9), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°.

Li5Mn4O8 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(13), one O(15), one O(3), and one O(9) atom to form LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(7)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(5)O5 square pyramid, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-7°. The Li(1)-O(1) bond length is 2.40 Å. The Li(1)-O(11) bond length is 2.12 Å. The Li(1)-O(13) bond length is 2.12 Å. The Li(1)-O(15) bond length is 2.12 Å. The Li(1)-O(3) bond length is 2.41 Å. The Li(1)-O(9) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(2), and one O(4) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, a cornercorner with one Li(10)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, edges with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(5)O5 square pyramid, a faceface with one Li(4)O4 tetrahedra, and a faceface with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-8°. The Li(2)-O(10) bond length is 2.19 Å. The Li(2)-O(12) bond length is 2.16 Å. The Li(2)-O(14) bond length is 2.17 Å. The Li(2)-O(16) bond length is 2.18 Å. The Li(2)-O(2) bond length is 2.33 Å. The Li(2)-O(4) bond length is 2.33 Å. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(16), one O(6), and one O(9) atom to form distorted LiO5 square pyramids that share a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, an edgeedge with one Li(6)O4 tetrahedra, and an edgeedge with one Li(10)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-82°. The Li(3)-O(11) bond length is 2.09 Å. The Li(3)-O(14) bond length is 2.11 Å. The Li(3)-O(16) bond length is 2.08 Å. The Li(3)-O(6) bond length is 2.01 Å. The Li(3)-O(9) bond length is 2.10 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(5)O5 square pyramid, an edgeedge with one Li(9)O5 trigonal bipyramid, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. The Li(4)-O(10) bond length is 1.93 Å. The Li(4)-O(12) bond length is 1.96 Å. The Li(4)-O(2) bond length is 2.00 Å. The Li(4)-O(5) bond length is 1.86 Å. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(13), one O(15), and one O(8) atom to form distorted LiO5 square pyramids that share a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, an edgeedge with one Li(4)O4 tetrahedra, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-82°. The Li(5)-O(10) bond length is 2.08 Å. The Li(5)-O(12) bond length is 2.11 Å. The Li(5)-O(13) bond length is 2.09 Å. The Li(5)-O(15) bond length is 2.10 Å. The Li(5)-O(8) bond length is 2.01 Å. In the sixth Li site, Li(6) is bonded to one O(14), one O(16), one O(4), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one Mn(5)O6 octahedra, a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(10)O5 trigonal bipyramid, and a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. The Li(6)-O(14) bond length is 1.96 Å. The Li(6)-O(16) bond length is 1.93 Å. The Li(6)-O(4) bond length is 2.00 Å. The Li(6)-O(7) bond length is 1.86 Å. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(13), one O(2), one O(3), one O(5), and one O(8) atom. The Li(7)-O(13) bond length is 2.11 Å. The Li(7)-O(2) bond length is 2.32 Å. The Li(7)-O(3) bond length is 2.02 Å. The Li(7)-O(5) bond length is 2.30 Å. The Li(7)-O(8) bond length is 2.05 Å. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(4), one O(6), and one O(7) atom. The Li(8)-O(1) bond length is 2.02 Å. The Li(8)-O(11) bond length is 2.11 Å. The Li(8)-O(4) bond length is 2.32 Å. The Li(8)-O(6) bond length is 2.04 Å. The Li(8)-O(7) bond length is 2.31 Å. In the ninth Li site, Li(9) is bonded to one O(15), one O(2), one O(3), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, an edgeedge with one Li(5)O5 square pyramid, and an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-79°. The Li(9)-O(15) bond length is 2.03 Å. The Li(9)-O(2) bond length is 2.18 Å. The Li(9)-O(3) bond length is 2.03 Å. The Li(9)-O(5) bond length is 2.15 Å. The Li(9)-O(8) bond length is 2.04 Å. In the tenth Li site, Li(10) is bonded to one O(1), one O(4), one O(6), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share a cornercorner with one Li(2)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, and an edgeedge with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-80°. The Li(10)-O(1) bond length is 2.04 Å. The Li(10)-O(4) bond length is 2.18 Å. The Li(10)-O(6) bond length is 2.03 Å. The Li(10)-O(7) bond length is 2.16 Å. The Li(10)-O(9) bond length is 2.04 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Li(3)O5 square pyramids, corners with three equivalent Li(5)O5 square pyramids, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, a cornercorner with one Li(10)O5 trigonal bipyramid, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. The Mn(1)-O(10) bond length is 2.15 Å. The Mn(1)-O(12) bond length is 2.16 Å. The Mn(1)-O(14) bond length is 2.16 Å. The Mn(1)-O(16) bond length is 2.16 Å. The Mn(1)-O(6) bond length is 2.41 Å. The Mn(1)-O(8) bond length is 2.40 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O5 square pyramids, corners with two equivalent Li(5)O5 square pyramids, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(7)O6 octahedra, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. The Mn(2)-O(11) bond length is 1.97 Å. The Mn(2)-O(13) bond length is 1.97 Å. The Mn(2)-O(15) bond length is 1.97 Å. The Mn(2)-O(5) bond length is 2.29 Å. The Mn(2)-O(7) bond length is 2.29 Å. The Mn(2)-O(9) bond length is 1.97 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(3) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, a cornercorner with one Li(9)O5 trigonal bipyramid, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Li(5)O5 square pyramids, and an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-8°. The Mn(3)-O(10) bond length is 1.94 Å. The Mn(3)-O(12) bond length is 1.94 Å. The Mn(3)-O(13) bond length is 1.99 Å. The Mn(3)-O(15) bond length is 1.99 Å. The Mn(3)-O(2) bond length is 2.55 Å. The Mn(3)-O(3) bond length is 2.41 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(11), one O(14), one O(16), one O(4), and one O(9) atom to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(6)O4 tetrahedra, a cornercorner with one Li(10)O5 trigonal bipyramid, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, an edgeedge with one Mn(7)O6 octahedra, an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Li(3)O5 square pyramids, and an edgeedge with one Li(10)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-8°. The Mn(4)-O(1) bond length is 2.41 Å. The Mn(4)-O(11) bond length is 1.99 Å. The Mn(4)-O(14) bond length is 1.94 Å. The Mn(4)-O(16) bond length is 1.94 Å. The Mn(4)-O(4) bond length is 2.55 Å. The Mn(4)-O(9) bond length is 1.99 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share a cornercorner with one Li(3)O5 square pyramid, a cornercorner with one Li(5)O5 square pyramid, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, corners with three equivalent Li(10)O5 trigonal bipyramids, corners with three equivalent Li(9)O5 trigonal bipyramids, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. The Mn(5)-O(1) bond length is 2.03 Å. The Mn(5)-O(15) bond length is 2.40 Å. The Mn(5)-O(3) bond length is 2.03 Å. The Mn(5)-O(5) bond length is 2.05 Å. The Mn(5)-O(7) bond length is 2.05 Å. The Mn(5)-O(9) bond length is 2.40 Å. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(10)O5 trigonal bipyramids, corners with two equivalent Li(9)O5 trigonal bipyramids, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(8)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, and an edgeedge with one Li(5)O5 square pyramid. The Mn(6)-O(10) bond length is 2.34 Å. The Mn(6)-O(16) bond length is 2.34 Å. The Mn(6)-O(2) bond length is 2.10 Å. The Mn(6)-O(4) bond length is 2.10 Å. The Mn(6)-O(6) bond length is 2.05 Å. The Mn(6)-O(8) bond length is 2.05 Å. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Li(3)O5 square pyramid, a cornercorner with one Li(5)O5 square pyramid, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. The Mn(7)-O(1) bond length is 1.95 Å. The Mn(7)-O(11) bond length is 2.49 Å. The Mn(7)-O(13) bond length is 2.49 Å. The Mn(7)-O(3) bond length is 1.95 Å. The Mn(7)-O(5) bond length is 1.96 Å. The Mn(7)-O(7) bond length is 1.96 Å. In the eighth Mn site, Mn(8) is bonded to one O(12), one O(14), one O(2), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, an edgeedge with one Li(3)O5 square pyramid, an edgeedge with one Li(5)O5 square pyramid, an edgeedge with one Li(10)O5 trigonal bipyramid, and an edgeedge with one Li(9)O5 trigonal bipyramid. The Mn(8)-O(12) bond length is 2.46 Å. The Mn(8)-O(14) bond length is 2.46 Å. The Mn(8)-O(2) bond length is 1.98 Å. The Mn(8)-O(4) bond length is 1.99 Å. The Mn(8)-O(6) bond length is 1.96 Å. The Mn(8)-O(8) bond length is 1.96 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(10), one Li(8), one Mn(4), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-86°. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(2), one Li(4), one Li(7), one Li(9), one Mn(3), one Mn(6), and one Mn(8) atom. In the third O site, O(3) is bonded to one Li(1), one Li(7), one Li(9), one Mn(3), one Mn(5), and one Mn(7) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-86°. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(10), one Li(2), one Li(6), one Li(8), one Mn(4), one Mn(6), and one Mn(8) atom. In the fifth O site, O(5) is bonded to one Li(4), one Li(7), one Li(9), one Mn(2), one Mn(5), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the sixth O site, O(6) is bonded to one Li(10), one Li(3), one Li(8), one Mn(1), one Mn(6), and one Mn(8) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the seventh O site, O(7) is bonded to one Li(10), one Li(6), one Li(8), one Mn(2), one Mn(5), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-85°. In the eighth O site, O(8) is bonded to one Li(5), one Li(7), one Li(9), one Mn(1), one Mn(6), and one Mn(8) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the ninth O site, O(9) is bonded to one Li(1), one Li(10), one Li(3), one Mn(2), one Mn(4), and one Mn(5) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-85°. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Li(5), one Mn(1), one Mn(3), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(8), one Mn(2), one Mn(4), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(1), one Mn(3), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(5), one Li(7), one Mn(2), one Mn(3), and one Mn(7) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(8) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(5), one Li(9), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-84°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-88°.

[CIF] data_Li5Mn4O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.812 _cell_length_b 10.401 _cell_length_c 6.351 _cell_angle_alpha 98.909 _cell_angle_beta 117.355 _cell_angle_gamma 73.729 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn4O8 _chemical_formula_sum 'Li10 Mn8 O16' _cell_volume 327.162 _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 0.750 0.250 0.751 1.0 Li Li1 1 0.248 0.750 0.249 1.0 Li Li2 1 0.534 0.511 0.580 1.0 Li Li3 1 0.185 0.958 0.300 1.0 Li Li4 1 0.966 0.989 0.920 1.0 Li Li5 1 0.316 0.542 0.200 1.0 Li Li6 1 0.977 0.015 0.541 1.0 Li Li7 1 0.523 0.485 0.958 1.0 Li Li8 1 0.542 0.023 0.564 1.0 Li Li9 1 0.958 0.477 0.936 1.0 Mn Mn10 1 0.750 0.750 0.250 1.0 Mn Mn11 1 0.250 0.250 0.750 1.0 Mn Mn12 1 0.502 0.002 0.005 1.0 Mn Mn13 1 0.998 0.498 0.495 1.0 Mn Mn14 1 0.750 0.250 0.250 1.0 Mn Mn15 1 0.250 0.750 0.750 1.0 Mn Mn16 1 0.250 0.250 0.250 1.0 Mn Mn17 1 0.750 0.750 0.750 1.0 O O18 1 0.891 0.366 0.130 1.0 O O19 1 0.385 0.868 0.612 1.0 O O20 1 0.609 0.134 0.370 1.0 O O21 1 0.115 0.632 0.888 1.0 O O22 1 0.137 0.139 0.389 1.0 O O23 1 0.632 0.632 0.872 1.0 O O24 1 0.363 0.361 0.111 1.0 O O25 1 0.868 0.868 0.628 1.0 O O26 1 0.893 0.373 0.623 1.0 O O27 1 0.360 0.884 0.098 1.0 O O28 1 0.360 0.377 0.636 1.0 O O29 1 0.863 0.889 0.117 1.0 O O30 1 0.140 0.123 0.864 1.0 O O31 1 0.637 0.611 0.383 1.0 O O32 1 0.608 0.127 0.877 1.0 O O33 1 0.140 0.616 0.402 1.0 [/CIF]

Li2ZnGeO4

Pc

monoclinic

Li2ZnGeO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two 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 LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Ge(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 LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Ge(1)O4 tetrahedra. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Ge(1)O4 tetrahedra. Ge(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form GeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Zn(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra.

Li2ZnGeO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two 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 LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Ge(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.03 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 LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Zn(1)O4 tetrahedra, and corners with four equivalent Ge(1)O4 tetrahedra. The Li(2)-O(1) bond length is 1.97 Å. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(3) bond length is 2.00 Å. The Li(2)-O(4) bond length is 2.01 Å. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Ge(1)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.99 Å. The Zn(1)-O(2) bond length is 2.01 Å. The Zn(1)-O(3) bond length is 2.00 Å. The Zn(1)-O(4) bond length is 1.99 Å. Ge(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form GeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Zn(1)O4 tetrahedra. The Ge(1)-O(1) bond length is 1.78 Å. The Ge(1)-O(2) bond length is 1.79 Å. The Ge(1)-O(3) bond length is 1.78 Å. The Ge(1)-O(4) bond length is 1.79 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Zn(1), and one Ge(1) atom to form corner-sharing OLi2ZnGe tetrahedra.

[CIF] data_Li2ZnGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.501 _cell_length_b 5.122 _cell_length_c 8.217 _cell_angle_alpha 51.648 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZnGeO4 _chemical_formula_sum 'Li4 Zn2 Ge2 O8' _cell_volume 181.590 _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 0.837 0.502 1.000 1.0 Li Li1 1 0.672 0.753 0.248 1.0 Li Li2 1 0.328 0.753 0.748 1.0 Li Li3 1 0.163 0.502 0.500 1.0 Zn Zn4 1 0.667 0.248 0.752 1.0 Zn Zn5 1 0.333 0.248 0.252 1.0 Ge Ge6 1 0.830 0.996 0.500 1.0 Ge Ge7 1 0.170 0.996 1.000 1.0 O O8 1 0.177 0.647 0.000 1.0 O O9 1 0.679 0.881 0.728 1.0 O O10 1 0.823 0.647 0.500 1.0 O O11 1 0.321 0.881 0.228 1.0 O O12 1 0.137 0.110 0.499 1.0 O O13 1 0.863 0.110 0.999 1.0 O O14 1 0.678 0.338 0.272 1.0 O O15 1 0.322 0.338 0.772 1.0 [/CIF]

NHN(OH)3(HNO3)2

P2_1

monoclinic

NHN(OH)3(HNO3)2 is Indium-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ncimech_000224 molecules, and four nitric acid molecules.

NHN(OH)3(HNO3)2 is Indium-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ncimech_000224 molecules, and four nitric acid molecules.

[CIF] data_H6N4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.719 _cell_length_b 4.539 _cell_length_c 6.944 _cell_angle_alpha 86.701 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6N4O9 _chemical_formula_sum 'H12 N8 O18' _cell_volume 431.630 _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 0.959 0.653 0.177 1.0 H H1 1 0.459 0.347 0.823 1.0 H H2 1 0.021 0.191 0.498 1.0 H H3 1 0.928 0.562 0.633 1.0 H H4 1 0.428 0.438 0.367 1.0 H H5 1 0.521 0.809 0.501 1.0 H H6 1 0.556 0.913 0.121 1.0 H H7 1 0.056 0.087 0.879 1.0 H H8 1 0.135 0.096 0.306 1.0 H H9 1 0.862 0.230 0.083 1.0 H H10 1 0.362 0.770 0.917 1.0 H H11 1 0.635 0.904 0.694 1.0 N N12 1 0.489 0.835 0.072 1.0 N N13 1 0.989 0.165 0.928 1.0 N N14 1 0.979 0.808 0.421 1.0 N N15 1 0.479 0.192 0.579 1.0 N N16 1 0.272 0.127 0.242 1.0 N N17 1 0.744 0.369 0.209 1.0 N N18 1 0.244 0.631 0.791 1.0 N N19 1 0.772 0.873 0.758 1.0 O O20 1 0.018 0.711 0.246 1.0 O O21 1 0.518 0.289 0.754 1.0 O O22 1 0.055 0.999 0.479 1.0 O O23 1 0.987 0.549 0.555 1.0 O O24 1 0.487 0.451 0.445 1.0 O O25 1 0.555 0.001 0.521 1.0 O O26 1 0.286 0.901 0.342 1.0 O O27 1 0.718 0.548 0.322 1.0 O O28 1 0.218 0.452 0.678 1.0 O O29 1 0.786 0.099 0.658 1.0 O O30 1 0.334 0.287 0.159 1.0 O O31 1 0.697 0.215 0.105 1.0 O O32 1 0.197 0.785 0.895 1.0 O O33 1 0.834 0.713 0.841 1.0 O O34 1 0.178 0.224 0.214 1.0 O O35 1 0.848 0.338 0.200 1.0 O O36 1 0.348 0.662 0.800 1.0 O O37 1 0.678 0.776 0.786 1.0 [/CIF]

VOF2

P1

triclinic

VOF2 crystallizes in the triclinic P1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one F(12), one F(3), one F(5), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-34°. In the second V site, V(2) is bonded to one O(1), one O(6), one F(10), one F(11), one F(4), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the third V site, V(3) is bonded to one O(1), one O(4), one F(1), one F(11), one F(2), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-42°. In the fourth V site, V(4) is bonded to one O(3), one O(4), one F(1), one F(12), one F(2), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-38°. In the fifth V site, V(5) is bonded to one O(2), one O(5), one F(3), one F(6), one F(8), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the sixth V site, V(6) is bonded to one O(2), one O(6), one F(10), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a linear geometry to one V(3) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom.

VOF2 crystallizes in the triclinic P1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one F(12), one F(3), one F(5), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 20-34°. The V(1)-O(3) bond length is 1.88 Å. The V(1)-O(5) bond length is 1.68 Å. The V(1)-F(12) bond length is 1.91 Å. The V(1)-F(3) bond length is 1.93 Å. The V(1)-F(5) bond length is 2.01 Å. The V(1)-F(9) bond length is 1.96 Å. In the second V site, V(2) is bonded to one O(1), one O(6), one F(10), one F(11), one F(4), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. The V(2)-O(1) bond length is 2.03 Å. The V(2)-O(6) bond length is 1.67 Å. The V(2)-F(10) bond length is 1.97 Å. The V(2)-F(11) bond length is 1.96 Å. The V(2)-F(4) bond length is 1.95 Å. The V(2)-F(7) bond length is 1.89 Å. In the third V site, V(3) is bonded to one O(1), one O(4), one F(1), one F(11), one F(2), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-42°. The V(3)-O(1) bond length is 1.66 Å. The V(3)-O(4) bond length is 1.65 Å. The V(3)-F(1) bond length is 2.04 Å. The V(3)-F(11) bond length is 1.91 Å. The V(3)-F(2) bond length is 1.90 Å. The V(3)-F(7) bond length is 2.08 Å. In the fourth V site, V(4) is bonded to one O(3), one O(4), one F(1), one F(12), one F(2), and one F(5) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-38°. The V(4)-O(3) bond length is 1.68 Å. The V(4)-O(4) bond length is 2.05 Å. The V(4)-F(1) bond length is 1.91 Å. The V(4)-F(12) bond length is 1.97 Å. The V(4)-F(2) bond length is 1.96 Å. The V(4)-F(5) bond length is 1.92 Å. In the fifth V site, V(5) is bonded to one O(2), one O(5), one F(3), one F(6), one F(8), and one F(9) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. The V(5)-O(2) bond length is 1.67 Å. The V(5)-O(5) bond length is 1.86 Å. The V(5)-F(3) bond length is 2.00 Å. The V(5)-F(6) bond length is 1.99 Å. The V(5)-F(8) bond length is 1.95 Å. The V(5)-F(9) bond length is 1.93 Å. In the sixth V site, V(6) is bonded to one O(2), one O(6), one F(10), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. The V(6)-O(2) bond length is 1.90 Å. The V(6)-O(6) bond length is 1.91 Å. The V(6)-F(10) bond length is 1.90 Å. The V(6)-F(4) bond length is 1.91 Å. The V(6)-F(6) bond length is 1.90 Å. The V(6)-F(8) bond length is 1.93 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second F site, F(2) is bonded in a linear geometry to one V(3) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom.

[CIF] data_VOF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.079 _cell_length_b 5.093 _cell_length_c 13.090 _cell_angle_alpha 89.908 _cell_angle_beta 90.560 _cell_angle_gamma 119.513 _symmetry_Int_Tables_number 1 _chemical_formula_structural VOF2 _chemical_formula_sum 'V6 O6 F12' _cell_volume 294.653 _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 V V0 1 0.967 0.982 0.504 1.0 V V1 1 0.984 0.012 0.996 1.0 V V2 1 0.347 0.728 0.168 1.0 V V3 1 0.656 0.357 0.339 1.0 V V4 1 0.371 0.667 0.670 1.0 V V5 1 0.674 0.335 0.833 1.0 O O6 1 0.255 0.917 0.085 1.0 O O7 1 0.578 0.585 0.751 1.0 O O8 1 0.744 0.654 0.415 1.0 O O9 1 0.569 0.991 0.250 1.0 O O10 1 0.679 0.914 0.582 1.0 O O11 1 0.766 0.081 0.916 1.0 F F12 1 0.389 0.406 0.247 1.0 F F13 1 0.986 0.586 0.244 1.0 F F14 1 0.088 0.737 0.583 1.0 F F15 1 0.353 0.273 0.922 1.0 F F16 1 0.323 0.062 0.417 1.0 F F17 1 0.991 0.396 0.743 1.0 F F18 1 0.072 0.331 0.088 1.0 F F19 1 0.394 0.999 0.750 1.0 F F20 1 0.275 0.333 0.579 1.0 F F21 1 0.946 0.666 0.917 1.0 F F22 1 0.658 0.731 0.086 1.0 F F23 1 0.934 0.257 0.413 1.0 [/CIF]

La4O4BrCl3

P4mm

tetragonal

La4O4BrCl3 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent O(1), one Br(1), and four equivalent Cl(2) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent O(2), one Cl(1), and four equivalent Cl(3) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to four equivalent O(2), four equivalent Br(1), and one Cl(2) atom. In the fourth La site, La(4) is bonded in a 4-coordinate geometry to four equivalent O(1), one Cl(3), and four equivalent Cl(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(4) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(2) and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. Br(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(4) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one La(3) and four equivalent La(1) atoms. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one La(4) and four equivalent La(2) atoms.

La4O4BrCl3 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent O(1), one Br(1), and four equivalent Cl(2) atoms. All La(1)-O(1) bond lengths are 2.39 Å. The La(1)-Br(1) bond length is 3.32 Å. All La(1)-Cl(2) bond lengths are 3.24 Å. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent O(2), one Cl(1), and four equivalent Cl(3) atoms. All La(2)-O(2) bond lengths are 2.40 Å. The La(2)-Cl(1) bond length is 3.29 Å. All La(2)-Cl(3) bond lengths are 3.23 Å. In the third La site, La(3) is bonded in a 4-coordinate geometry to four equivalent O(2), four equivalent Br(1), and one Cl(2) atom. All La(3)-O(2) bond lengths are 2.39 Å. All La(3)-Br(1) bond lengths are 3.28 Å. The La(3)-Cl(2) bond length is 3.41 Å. In the fourth La site, La(4) is bonded in a 4-coordinate geometry to four equivalent O(1), one Cl(3), and four equivalent Cl(1) atoms. All La(4)-O(1) bond lengths are 2.39 Å. The La(4)-Cl(3) bond length is 3.31 Å. All La(4)-Cl(1) bond lengths are 3.24 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(4) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(2) and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. Br(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(4) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one La(3) and four equivalent La(1) atoms. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one La(4) and four equivalent La(2) atoms.

[CIF] data_La4BrCl3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.133 _cell_length_b 4.133 _cell_length_c 14.336 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4BrCl3O4 _chemical_formula_sum 'La4 Br1 Cl3 O4' _cell_volume 244.898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.000 0.000 0.083 1.0 La La1 1 0.000 0.000 0.587 1.0 La La2 1 0.500 0.500 0.419 1.0 La La3 1 0.500 0.500 0.914 1.0 Br Br4 1 0.000 0.000 0.314 1.0 Cl Cl5 1 0.000 0.000 0.817 1.0 Cl Cl6 1 0.500 0.500 0.181 1.0 Cl Cl7 1 0.500 0.500 0.684 1.0 O O8 1 0.500 0.000 0.999 1.0 O O9 1 0.500 0.000 0.503 1.0 O O10 1 0.000 0.500 0.999 1.0 O O11 1 0.000 0.500 0.503 1.0 [/CIF]

CuScS2

P3m1

trigonal

CuScS2 crystallizes in the trigonal P3m1 space group. Sc(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Sc(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Sc(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 15-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sc(1) and three equivalent Cu(1) atoms to form SSc3Cu3 octahedra that share corners with six equivalent S(2)Sc3Cu trigonal pyramids, edges with six equivalent S(1)Sc3Cu3 octahedra, and edges with three equivalent S(2)Sc3Cu trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Sc(1) and one Cu(1) atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent S(1)Sc3Cu3 octahedra, corners with six equivalent S(2)Sc3Cu trigonal pyramids, and edges with three equivalent S(1)Sc3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-69°.

CuScS2 crystallizes in the trigonal P3m1 space group. Sc(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ScS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Sc(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. All Sc(1)-S(1) bond lengths are 2.66 Å. All Sc(1)-S(2) bond lengths are 2.54 Å. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with six equivalent Sc(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Sc(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 15-58°. The Cu(1)-S(2) bond length is 2.26 Å. All Cu(1)-S(1) bond lengths are 2.31 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sc(1) and three equivalent Cu(1) atoms to form SSc3Cu3 octahedra that share corners with six equivalent S(2)Sc3Cu trigonal pyramids, edges with six equivalent S(1)Sc3Cu3 octahedra, and edges with three equivalent S(2)Sc3Cu trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Sc(1) and one Cu(1) atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent S(1)Sc3Cu3 octahedra, corners with six equivalent S(2)Sc3Cu trigonal pyramids, and edges with three equivalent S(1)Sc3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-69°.

[CIF] data_ScCuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.738 _cell_length_b 3.738 _cell_length_c 5.995 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuS2 _chemical_formula_sum 'Sc1 Cu1 S2' _cell_volume 72.542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.000 0.000 0.002 1.0 Cu Cu1 1 0.333 0.667 0.401 1.0 S S2 1 0.667 0.333 0.262 1.0 S S3 1 0.333 0.667 0.778 1.0 [/CIF]

Rb(Cr5Te8)3

P-1

triclinic

Rb(Cr5Te8)3 crystallizes in the triclinic P-1 space group. Rb(1) is bonded in a distorted q6 geometry to two equivalent Te(10), two equivalent Te(12), two equivalent Te(2), two equivalent Te(7), and two equivalent Te(8) atoms. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Te(10), one Te(12), one Te(3), one Te(6), and two equivalent Te(4) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Cr site, Cr(2) is bonded to one Te(10), one Te(11), one Te(2), one Te(6), and two equivalent Te(5) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Cr site, Cr(3) is bonded to one Te(1), one Te(11), one Te(12), one Te(4), one Te(5), and one Te(6) atom to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Cr site, Cr(4) is bonded to one Te(1), one Te(4), one Te(5), one Te(9), and two equivalent Te(8) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fifth Cr site, Cr(5) is bonded to one Te(2), one Te(5), one Te(6), one Te(7), one Te(8), and one Te(9) atom to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the sixth Cr site, Cr(6) is bonded to one Te(3), one Te(4), one Te(6), one Te(9), and two equivalent Te(7) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the seventh Cr site, Cr(7) is bonded to two equivalent Te(10), two equivalent Te(2), and two equivalent Te(3) atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the eighth Cr site, Cr(8) is bonded to one Te(11), one Te(12), one Te(2), one Te(3), and two equivalent Te(1) atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), one Cr(4), and two equivalent Cr(8) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Rb(1), one Cr(2), one Cr(5), one Cr(7), and one Cr(8) atom. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(6), one Cr(7), and one Cr(8) atom. In the fourth Te site, Te(4) is bonded to one Cr(3), one Cr(4), one Cr(6), and two equivalent Cr(1) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the fifth Te site, Te(5) is bonded to one Cr(3), one Cr(4), one Cr(5), and two equivalent Cr(2) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the sixth Te site, Te(6) is bonded to one Cr(1), one Cr(2), one Cr(3), one Cr(5), and one Cr(6) atom to form distorted edge-sharing TeCr5 trigonal bipyramids. In the seventh Te site, Te(7) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1), one Cr(5), and two equivalent Cr(6) atoms. In the eighth Te site, Te(8) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1), one Cr(5), and two equivalent Cr(4) atoms. In the ninth Te site, Te(9) is bonded in a distorted T-shaped geometry to one Cr(4), one Cr(5), and one Cr(6) atom. In the tenth Te site, Te(10) is bonded in a rectangular see-saw-like geometry to one Rb(1), one Cr(1), one Cr(2), and one Cr(7) atom. In the eleventh Te site, Te(11) is bonded in a distorted T-shaped geometry to one Cr(2), one Cr(3), and one Cr(8) atom. In the twelfth Te site, Te(12) is bonded in a rectangular see-saw-like geometry to one Rb(1), one Cr(1), one Cr(3), and one Cr(8) atom.

Rb(Cr5Te8)3 crystallizes in the triclinic P-1 space group. Rb(1) is bonded in a distorted q6 geometry to two equivalent Te(10), two equivalent Te(12), two equivalent Te(2), two equivalent Te(7), and two equivalent Te(8) atoms. Both Rb(1)-Te(10) bond lengths are 3.83 Å. Both Rb(1)-Te(12) bond lengths are 3.83 Å. Both Rb(1)-Te(2) bond lengths are 3.89 Å. Both Rb(1)-Te(7) bond lengths are 4.06 Å. Both Rb(1)-Te(8) bond lengths are 4.05 Å. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Te(10), one Te(12), one Te(3), one Te(6), and two equivalent Te(4) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Cr(1)-Te(10) bond length is 2.69 Å. The Cr(1)-Te(12) bond length is 2.68 Å. The Cr(1)-Te(3) bond length is 2.71 Å. The Cr(1)-Te(6) bond length is 2.86 Å. There is one shorter (2.78 Å) and one longer (2.85 Å) Cr(1)-Te(4) bond length. In the second Cr site, Cr(2) is bonded to one Te(10), one Te(11), one Te(2), one Te(6), and two equivalent Te(5) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Cr(2)-Te(10) bond length is 2.68 Å. The Cr(2)-Te(11) bond length is 2.68 Å. The Cr(2)-Te(2) bond length is 2.71 Å. The Cr(2)-Te(6) bond length is 2.86 Å. There is one shorter (2.77 Å) and one longer (2.83 Å) Cr(2)-Te(5) bond length. In the third Cr site, Cr(3) is bonded to one Te(1), one Te(11), one Te(12), one Te(4), one Te(5), and one Te(6) atom to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Cr(3)-Te(1) bond length is 2.71 Å. The Cr(3)-Te(11) bond length is 2.68 Å. The Cr(3)-Te(12) bond length is 2.68 Å. The Cr(3)-Te(4) bond length is 2.86 Å. The Cr(3)-Te(5) bond length is 2.85 Å. The Cr(3)-Te(6) bond length is 2.78 Å. In the fourth Cr site, Cr(4) is bonded to one Te(1), one Te(4), one Te(5), one Te(9), and two equivalent Te(8) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Cr(4)-Te(1) bond length is 2.78 Å. The Cr(4)-Te(4) bond length is 2.80 Å. The Cr(4)-Te(5) bond length is 2.83 Å. The Cr(4)-Te(9) bond length is 2.70 Å. Both Cr(4)-Te(8) bond lengths are 2.70 Å. In the fifth Cr site, Cr(5) is bonded to one Te(2), one Te(5), one Te(6), one Te(7), one Te(8), and one Te(9) atom to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Cr(5)-Te(2) bond length is 2.81 Å. The Cr(5)-Te(5) bond length is 2.81 Å. The Cr(5)-Te(6) bond length is 2.81 Å. The Cr(5)-Te(7) bond length is 2.71 Å. The Cr(5)-Te(8) bond length is 2.71 Å. The Cr(5)-Te(9) bond length is 2.68 Å. In the sixth Cr site, Cr(6) is bonded to one Te(3), one Te(4), one Te(6), one Te(9), and two equivalent Te(7) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Cr(6)-Te(3) bond length is 2.78 Å. The Cr(6)-Te(4) bond length is 2.80 Å. The Cr(6)-Te(6) bond length is 2.82 Å. The Cr(6)-Te(9) bond length is 2.70 Å. There is one shorter (2.69 Å) and one longer (2.70 Å) Cr(6)-Te(7) bond length. In the seventh Cr site, Cr(7) is bonded to two equivalent Te(10), two equivalent Te(2), and two equivalent Te(3) atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Cr(7)-Te(10) bond lengths are 2.73 Å. Both Cr(7)-Te(2) bond lengths are 2.74 Å. Both Cr(7)-Te(3) bond lengths are 2.75 Å. In the eighth Cr site, Cr(8) is bonded to one Te(11), one Te(12), one Te(2), one Te(3), and two equivalent Te(1) atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. The Cr(8)-Te(11) bond length is 2.73 Å. The Cr(8)-Te(12) bond length is 2.73 Å. The Cr(8)-Te(2) bond length is 2.74 Å. The Cr(8)-Te(3) bond length is 2.74 Å. Both Cr(8)-Te(1) bond lengths are 2.74 Å. There are twelve inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), one Cr(4), and two equivalent Cr(8) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Rb(1), one Cr(2), one Cr(5), one Cr(7), and one Cr(8) atom. In the third Te site, Te(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(6), one Cr(7), and one Cr(8) atom. In the fourth Te site, Te(4) is bonded to one Cr(3), one Cr(4), one Cr(6), and two equivalent Cr(1) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the fifth Te site, Te(5) is bonded to one Cr(3), one Cr(4), one Cr(5), and two equivalent Cr(2) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the sixth Te site, Te(6) is bonded to one Cr(1), one Cr(2), one Cr(3), one Cr(5), and one Cr(6) atom to form distorted edge-sharing TeCr5 trigonal bipyramids. In the seventh Te site, Te(7) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1), one Cr(5), and two equivalent Cr(6) atoms. In the eighth Te site, Te(8) is bonded in a distorted rectangular see-saw-like geometry to one Rb(1), one Cr(5), and two equivalent Cr(4) atoms. In the ninth Te site, Te(9) is bonded in a distorted T-shaped geometry to one Cr(4), one Cr(5), and one Cr(6) atom. In the tenth Te site, Te(10) is bonded in a rectangular see-saw-like geometry to one Rb(1), one Cr(1), one Cr(2), and one Cr(7) atom. In the eleventh Te site, Te(11) is bonded in a distorted T-shaped geometry to one Cr(2), one Cr(3), and one Cr(8) atom. In the twelfth Te site, Te(12) is bonded in a rectangular see-saw-like geometry to one Rb(1), one Cr(1), one Cr(3), and one Cr(8) atom.

[CIF] data_Rb(Cr5Te8)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.419 _cell_length_b 11.876 _cell_length_c 11.844 _cell_angle_alpha 60.041 _cell_angle_beta 89.891 _cell_angle_gamma 112.425 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb(Cr5Te8)3 _chemical_formula_sum 'Rb1 Cr15 Te24' _cell_volume 1139.328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.000 0.000 1.0 Cr Cr1 1 0.513 0.679 0.316 1.0 Cr Cr2 1 0.513 0.014 0.317 1.0 Cr Cr3 1 0.514 0.346 0.316 1.0 Cr Cr4 1 0.486 0.654 0.684 1.0 Cr Cr5 1 0.487 0.986 0.683 1.0 Cr Cr6 1 0.487 0.321 0.684 1.0 Cr Cr7 1 0.833 0.814 0.593 1.0 Cr Cr8 1 0.834 0.150 0.590 1.0 Cr Cr9 1 0.833 0.483 0.592 1.0 Cr Cr10 1 0.167 0.517 0.408 1.0 Cr Cr11 1 0.166 0.850 0.410 1.0 Cr Cr12 1 0.167 0.186 0.407 1.0 Cr Cr13 1 0.500 0.000 0.000 1.0 Cr Cr14 1 0.501 0.334 0.000 1.0 Cr Cr15 1 0.499 0.666 1.000 1.0 Te Te16 1 0.663 0.628 0.853 1.0 Te Te17 1 0.663 0.961 0.854 1.0 Te Te18 1 0.664 0.295 0.853 1.0 Te Te19 1 0.336 0.705 0.147 1.0 Te Te20 1 0.337 0.039 0.146 1.0 Te Te21 1 0.337 0.372 0.147 1.0 Te Te22 1 0.658 0.626 0.520 1.0 Te Te23 1 0.658 0.960 0.520 1.0 Te Te24 1 0.658 0.293 0.520 1.0 Te Te25 1 0.342 0.707 0.480 1.0 Te Te26 1 0.342 0.040 0.480 1.0 Te Te27 1 0.342 0.374 0.480 1.0 Te Te28 1 0.005 0.663 0.343 1.0 Te Te29 1 0.005 0.997 0.343 1.0 Te Te30 1 0.005 0.331 0.341 1.0 Te Te31 1 0.995 0.669 0.659 1.0 Te Te32 1 0.995 0.003 0.657 1.0 Te Te33 1 0.995 0.337 0.657 1.0 Te Te34 1 0.669 0.968 0.178 1.0 Te Te35 1 0.671 0.302 0.177 1.0 Te Te36 1 0.669 0.633 0.178 1.0 Te Te37 1 0.331 0.367 0.822 1.0 Te Te38 1 0.329 0.698 0.823 1.0 Te Te39 1 0.331 0.032 0.822 1.0 [/CIF]

Ca(DyTe2)2

P2/m

monoclinic

Ca(DyTe2)2 crystallizes in the monoclinic P2/m space group. Ca(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form CaTe6 octahedra that share corners with six equivalent Dy(1)Te6 octahedra, edges with two equivalent Ca(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Dy(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form DyTe6 octahedra that share corners with six equivalent Ca(1)Te6 octahedra, edges with two equivalent Ca(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Dy(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Dy site, Dy(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form DyTe6 octahedra that share edges with two equivalent Dy(2)Te6 octahedra, edges with four equivalent Ca(1)Te6 octahedra, and edges with four equivalent Dy(1)Te6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ca(1), one Dy(2), and two equivalent Dy(1) atoms to form a mixture of edge and corner-sharing TeCa2Dy3 square pyramids. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Dy(1), and two equivalent Dy(2) atoms.

Ca(DyTe2)2 crystallizes in the monoclinic P2/m space group. Ca(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form CaTe6 octahedra that share corners with six equivalent Dy(1)Te6 octahedra, edges with two equivalent Ca(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Dy(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. Both Ca(1)-Te(2) bond lengths are 3.14 Å. All Ca(1)-Te(1) bond lengths are 3.19 Å. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form DyTe6 octahedra that share corners with six equivalent Ca(1)Te6 octahedra, edges with two equivalent Ca(1)Te6 octahedra, edges with two equivalent Dy(1)Te6 octahedra, and edges with four equivalent Dy(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. Both Dy(1)-Te(2) bond lengths are 3.03 Å. All Dy(1)-Te(1) bond lengths are 3.10 Å. In the second Dy site, Dy(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form DyTe6 octahedra that share edges with two equivalent Dy(2)Te6 octahedra, edges with four equivalent Ca(1)Te6 octahedra, and edges with four equivalent Dy(1)Te6 octahedra. Both Dy(2)-Te(1) bond lengths are 3.11 Å. All Dy(2)-Te(2) bond lengths are 3.09 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ca(1), one Dy(2), and two equivalent Dy(1) atoms to form a mixture of edge and corner-sharing TeCa2Dy3 square pyramids. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Dy(1), and two equivalent Dy(2) atoms.

[CIF] data_Ca(DyTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.406 _cell_length_b 7.534 _cell_length_c 7.718 _cell_angle_alpha 72.063 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(DyTe2)2 _chemical_formula_sum 'Ca1 Dy2 Te4' _cell_volume 243.764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.500 0.500 1.0 Dy Dy1 1 0.000 0.000 0.000 1.0 Dy Dy2 1 0.500 0.500 0.000 1.0 Te Te3 1 0.500 0.760 0.245 1.0 Te Te4 1 0.000 0.255 0.237 1.0 Te Te5 1 0.500 0.240 0.755 1.0 Te Te6 1 0.000 0.745 0.763 1.0 [/CIF]

Na4Mg(CuO2)2

Pm

monoclinic

Na4Mg(CuO2)2 crystallizes in the monoclinic Pm space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. In the third Na site, Na(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(1) atoms. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted L-shaped geometry to two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(4), two equivalent Na(3), and two equivalent Mg(1) atoms to form distorted ONa3Mg2 trigonal bipyramids that share corners with two equivalent O(4)Na4Cu2 octahedra, corners with two equivalent O(3)Na2Mg2Cu2 pentagonal pyramids, an edgeedge with one O(3)Na2Mg2Cu2 pentagonal pyramid, and edges with two equivalent O(1)Na3Mg2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Na(3), two equivalent Na(2), two equivalent Na(4), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Mg(1), and two equivalent Cu(1) atoms to form distorted ONa2Mg2Cu2 pentagonal pyramids that share corners with two equivalent O(4)Na4Cu2 octahedra, corners with two equivalent O(1)Na3Mg2 trigonal bipyramids, an edgeedge with one O(1)Na3Mg2 trigonal bipyramid, and faces with two equivalent O(3)Na2Mg2Cu2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 61°. In the fourth O site, O(4) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Cu(2) atoms to form ONa4Cu2 octahedra that share corners with two equivalent O(3)Na2Mg2Cu2 pentagonal pyramids, corners with two equivalent O(1)Na3Mg2 trigonal bipyramids, and edges with two equivalent O(4)Na4Cu2 octahedra.

Na4Mg(CuO2)2 crystallizes in the monoclinic Pm space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. The Na(1)-O(4) bond length is 2.25 Å. Both Na(1)-O(3) bond lengths are 2.43 Å. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Na(2)-O(2) bond lengths are 2.81 Å. Both Na(2)-O(4) bond lengths are 2.27 Å. In the third Na site, Na(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(1) atoms. The Na(3)-O(2) bond length is 2.32 Å. The Na(3)-O(4) bond length is 2.41 Å. Both Na(3)-O(1) bond lengths are 2.26 Å. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. The Na(4)-O(1) bond length is 2.34 Å. Both Na(4)-O(2) bond lengths are 2.44 Å. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Mg(1)-O(1) bond lengths are 1.97 Å. Both Mg(1)-O(3) bond lengths are 2.14 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted L-shaped geometry to two equivalent O(3) atoms. Both Cu(1)-O(3) bond lengths are 2.09 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Cu(2)-O(2) bond lengths are 1.98 Å. Both Cu(2)-O(4) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(4), two equivalent Na(3), and two equivalent Mg(1) atoms to form distorted ONa3Mg2 trigonal bipyramids that share corners with two equivalent O(4)Na4Cu2 octahedra, corners with two equivalent O(3)Na2Mg2Cu2 pentagonal pyramids, an edgeedge with one O(3)Na2Mg2Cu2 pentagonal pyramid, and edges with two equivalent O(1)Na3Mg2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Na(3), two equivalent Na(2), two equivalent Na(4), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Mg(1), and two equivalent Cu(1) atoms to form distorted ONa2Mg2Cu2 pentagonal pyramids that share corners with two equivalent O(4)Na4Cu2 octahedra, corners with two equivalent O(1)Na3Mg2 trigonal bipyramids, an edgeedge with one O(1)Na3Mg2 trigonal bipyramid, and faces with two equivalent O(3)Na2Mg2Cu2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 61°. In the fourth O site, O(4) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Cu(2) atoms to form ONa4Cu2 octahedra that share corners with two equivalent O(3)Na2Mg2Cu2 pentagonal pyramids, corners with two equivalent O(1)Na3Mg2 trigonal bipyramids, and edges with two equivalent O(4)Na4Cu2 octahedra.

[CIF] data_Na4Mg(CuO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.937 _cell_length_b 5.265 _cell_length_c 10.278 _cell_angle_alpha 98.201 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Mg(CuO2)2 _chemical_formula_sum 'Na4 Mg1 Cu2 O4' _cell_volume 157.302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.750 0.741 0.965 1.0 Na Na1 1 0.250 0.331 0.136 1.0 Na Na2 1 0.750 0.554 0.395 1.0 Na Na3 1 0.250 0.096 0.515 1.0 Mg Mg4 1 0.750 0.641 0.685 1.0 Cu Cu5 1 0.750 0.227 0.836 1.0 Cu Cu6 1 0.250 0.893 0.247 1.0 O O7 1 0.250 0.672 0.560 1.0 O O8 1 0.750 0.115 0.327 1.0 O O9 1 0.250 0.495 0.807 1.0 O O10 1 0.750 0.663 0.175 1.0 [/CIF]

CoPO4

P-1

triclinic

CoPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form CoO5 trigonal bipyramids that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-69°. In the second Co site, Co(2) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Co(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(2) atom.

CoPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form CoO5 trigonal bipyramids that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-69°. The Co(1)-O(1) bond length is 1.90 Å. The Co(1)-O(2) bond length is 1.87 Å. The Co(1)-O(3) bond length is 1.94 Å. The Co(1)-O(6) bond length is 2.13 Å. The Co(1)-O(8) bond length is 1.99 Å. In the second Co site, Co(2) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form distorted CoO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, an edgeedge with one Co(2)O6 octahedra, and an edgeedge with one P(2)O4 tetrahedra. The Co(2)-O(4) bond length is 1.85 Å. The Co(2)-O(6) bond length is 2.08 Å. The Co(2)-O(7) bond length is 1.93 Å. The Co(2)-O(8) bond length is 2.27 Å. There is one shorter (2.06 Å) and one longer (2.10 Å) Co(2)-O(5) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O6 octahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-57°. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Co(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(2) atom.

[CIF] data_CoPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.737 _cell_length_b 6.431 _cell_length_c 9.258 _cell_angle_alpha 73.750 _cell_angle_beta 79.020 _cell_angle_gamma 79.622 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoPO4 _chemical_formula_sum 'Co4 P4 O16' _cell_volume 318.991 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.328 0.899 0.805 1.0 Co Co1 1 0.790 0.174 0.562 1.0 Co Co2 1 0.210 0.826 0.438 1.0 Co Co3 1 0.672 0.101 0.195 1.0 P P4 1 0.816 0.876 0.894 1.0 P P5 1 0.668 0.723 0.513 1.0 P P6 1 0.332 0.277 0.487 1.0 P P7 1 0.184 0.124 0.106 1.0 O O8 1 0.629 0.756 0.862 1.0 O O9 1 0.071 0.738 0.880 1.0 O O10 1 0.250 0.075 0.951 1.0 O O11 1 0.843 0.091 0.762 1.0 O O12 1 0.858 0.851 0.540 1.0 O O13 1 0.417 0.768 0.611 1.0 O O14 1 0.761 0.484 0.544 1.0 O O15 1 0.394 0.177 0.652 1.0 O O16 1 0.606 0.823 0.348 1.0 O O17 1 0.239 0.516 0.456 1.0 O O18 1 0.583 0.232 0.389 1.0 O O19 1 0.142 0.149 0.460 1.0 O O20 1 0.157 0.909 0.238 1.0 O O21 1 0.750 0.925 0.049 1.0 O O22 1 0.929 0.262 0.120 1.0 O O23 1 0.371 0.244 0.138 1.0 [/CIF]

Mg7Si4

P1

triclinic

Mg7Si4 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Si(3), one Si(6), and two equivalent Si(2) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Si(2), one Si(6), one Si(7), and two equivalent Si(3) atoms. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Si(2), one Si(3), and two equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one Si(2), one Si(3), two equivalent Si(6), and two equivalent Si(7) atoms. In the fifth Mg site, Mg(5) is bonded in a distorted L-shaped geometry to one Si(3) and one Si(5) atom. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Si(4), one Si(6), one Si(7), and one Si(8) atom. In the seventh Mg site, Mg(7) is bonded in a 3-coordinate geometry to one Si(1), one Si(4), one Si(5), and one Si(8) atom. In the eighth Mg site, Mg(8) is bonded in a 3-coordinate geometry to one Si(4), one Si(7), and one Si(8) atom. In the ninth Mg site, Mg(9) is bonded in a 4-coordinate geometry to one Si(1), one Si(2), one Si(3), and one Si(5) atom. In the tenth Mg site, Mg(10) is bonded in a 4-coordinate geometry to one Si(1), one Si(2), one Si(3), and one Si(5) atom. In the eleventh Mg site, Mg(11) is bonded in a 3-coordinate geometry to one Si(8) and two equivalent Si(1) atoms. In the twelfth Mg site, Mg(12) is bonded in a 6-coordinate geometry to one Si(1), one Si(5), two equivalent Si(4), and two equivalent Si(8) atoms. In the thirteenth Mg site, Mg(13) is bonded in a 2-coordinate geometry to one Si(6) and one Si(8) atom. In the fourteenth Mg site, Mg(14) is bonded in a distorted water-like geometry to one Si(4) and one Si(7) atom. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(10), one Mg(12), one Mg(7), one Mg(9), two equivalent Mg(11), one Si(5), and one Si(8) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(9), two equivalent Mg(1), one Si(3), and one Si(6) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(10), one Mg(3), one Mg(4), one Mg(5), one Mg(9), two equivalent Mg(2), and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(14), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(12), one Si(5), and one Si(8) atom. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(12), one Mg(5), one Mg(7), one Mg(9), one Si(1), and one Si(4) atom. In the sixth Si site, Si(6) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(13), one Mg(2), one Mg(6), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and one Si(7) atom. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(14), one Mg(2), one Mg(6), one Mg(8), two equivalent Mg(4), and one Si(6) atom. In the eighth Si site, Si(8) is bonded in a 9-coordinate geometry to one Mg(11), one Mg(13), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(12), one Si(1), and one Si(4) atom.

Mg7Si4 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Si(3), one Si(6), and two equivalent Si(2) atoms. The Mg(1)-Si(3) bond length is 2.93 Å. The Mg(1)-Si(6) bond length is 3.23 Å. There is one shorter (2.72 Å) and one longer (2.82 Å) Mg(1)-Si(2) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Si(2), one Si(6), one Si(7), and two equivalent Si(3) atoms. The Mg(2)-Si(2) bond length is 2.91 Å. The Mg(2)-Si(6) bond length is 3.30 Å. The Mg(2)-Si(7) bond length is 2.71 Å. There is one shorter (2.74 Å) and one longer (2.75 Å) Mg(2)-Si(3) bond length. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Si(2), one Si(3), and two equivalent Si(6) atoms. The Mg(3)-Si(2) bond length is 2.79 Å. The Mg(3)-Si(3) bond length is 2.68 Å. There is one shorter (2.88 Å) and one longer (3.07 Å) Mg(3)-Si(6) bond length. In the fourth Mg site, Mg(4) is bonded in a 4-coordinate geometry to one Si(2), one Si(3), two equivalent Si(6), and two equivalent Si(7) atoms. The Mg(4)-Si(2) bond length is 2.86 Å. The Mg(4)-Si(3) bond length is 2.88 Å. There is one shorter (3.18 Å) and one longer (3.24 Å) Mg(4)-Si(6) bond length. There is one shorter (2.84 Å) and one longer (3.02 Å) Mg(4)-Si(7) bond length. In the fifth Mg site, Mg(5) is bonded in a distorted L-shaped geometry to one Si(3) and one Si(5) atom. The Mg(5)-Si(3) bond length is 2.92 Å. The Mg(5)-Si(5) bond length is 2.85 Å. In the sixth Mg site, Mg(6) is bonded in a 4-coordinate geometry to one Si(4), one Si(6), one Si(7), and one Si(8) atom. The Mg(6)-Si(4) bond length is 2.83 Å. The Mg(6)-Si(6) bond length is 2.93 Å. The Mg(6)-Si(7) bond length is 2.99 Å. The Mg(6)-Si(8) bond length is 2.98 Å. In the seventh Mg site, Mg(7) is bonded in a 3-coordinate geometry to one Si(1), one Si(4), one Si(5), and one Si(8) atom. The Mg(7)-Si(1) bond length is 2.72 Å. The Mg(7)-Si(4) bond length is 2.69 Å. The Mg(7)-Si(5) bond length is 3.08 Å. The Mg(7)-Si(8) bond length is 2.79 Å. In the eighth Mg site, Mg(8) is bonded in a 3-coordinate geometry to one Si(4), one Si(7), and one Si(8) atom. The Mg(8)-Si(4) bond length is 2.80 Å. The Mg(8)-Si(7) bond length is 2.79 Å. The Mg(8)-Si(8) bond length is 2.75 Å. In the ninth Mg site, Mg(9) is bonded in a 4-coordinate geometry to one Si(1), one Si(2), one Si(3), and one Si(5) atom. The Mg(9)-Si(1) bond length is 2.85 Å. The Mg(9)-Si(2) bond length is 2.76 Å. The Mg(9)-Si(3) bond length is 2.76 Å. The Mg(9)-Si(5) bond length is 3.01 Å. In the tenth Mg site, Mg(10) is bonded in a 4-coordinate geometry to one Si(1), one Si(2), one Si(3), and one Si(5) atom. The Mg(10)-Si(1) bond length is 2.78 Å. The Mg(10)-Si(2) bond length is 2.79 Å. The Mg(10)-Si(3) bond length is 2.81 Å. The Mg(10)-Si(5) bond length is 2.74 Å. In the eleventh Mg site, Mg(11) is bonded in a 3-coordinate geometry to one Si(8) and two equivalent Si(1) atoms. The Mg(11)-Si(8) bond length is 2.94 Å. There is one shorter (2.74 Å) and one longer (2.85 Å) Mg(11)-Si(1) bond length. In the twelfth Mg site, Mg(12) is bonded in a 6-coordinate geometry to one Si(1), one Si(5), two equivalent Si(4), and two equivalent Si(8) atoms. The Mg(12)-Si(1) bond length is 2.83 Å. The Mg(12)-Si(5) bond length is 2.93 Å. Both Mg(12)-Si(4) bond lengths are 2.88 Å. There is one shorter (2.94 Å) and one longer (2.97 Å) Mg(12)-Si(8) bond length. In the thirteenth Mg site, Mg(13) is bonded in a 2-coordinate geometry to one Si(6) and one Si(8) atom. The Mg(13)-Si(6) bond length is 2.87 Å. The Mg(13)-Si(8) bond length is 3.12 Å. In the fourteenth Mg site, Mg(14) is bonded in a distorted water-like geometry to one Si(4) and one Si(7) atom. The Mg(14)-Si(4) bond length is 2.89 Å. The Mg(14)-Si(7) bond length is 2.69 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(10), one Mg(12), one Mg(7), one Mg(9), two equivalent Mg(11), one Si(5), and one Si(8) atom. The Si(1)-Si(5) bond length is 2.43 Å. The Si(1)-Si(8) bond length is 2.46 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(10), one Mg(2), one Mg(3), one Mg(4), one Mg(9), two equivalent Mg(1), one Si(3), and one Si(6) atom. The Si(2)-Si(3) bond length is 2.56 Å. The Si(2)-Si(6) bond length is 2.56 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(10), one Mg(3), one Mg(4), one Mg(5), one Mg(9), two equivalent Mg(2), and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(14), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(12), one Si(5), and one Si(8) atom. The Si(4)-Si(5) bond length is 2.44 Å. The Si(4)-Si(8) bond length is 2.40 Å. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to one Mg(10), one Mg(12), one Mg(5), one Mg(7), one Mg(9), one Si(1), and one Si(4) atom. In the sixth Si site, Si(6) is bonded in a 10-coordinate geometry to one Mg(1), one Mg(13), one Mg(2), one Mg(6), two equivalent Mg(3), two equivalent Mg(4), one Si(2), and one Si(7) atom. The Si(6)-Si(7) bond length is 2.45 Å. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(14), one Mg(2), one Mg(6), one Mg(8), two equivalent Mg(4), and one Si(6) atom. In the eighth Si site, Si(8) is bonded in a 9-coordinate geometry to one Mg(11), one Mg(13), one Mg(6), one Mg(7), one Mg(8), two equivalent Mg(12), one Si(1), and one Si(4) atom.

[CIF] data_Mg7Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.272 _cell_length_b 6.142 _cell_length_c 13.858 _cell_angle_alpha 91.312 _cell_angle_beta 100.361 _cell_angle_gamma 91.772 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg7Si4 _chemical_formula_sum 'Mg14 Si8' _cell_volume 440.994 _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 0.939 0.947 0.834 1.0 Mg Mg1 1 0.139 0.401 0.755 1.0 Mg Mg2 1 0.608 0.177 0.624 1.0 Mg Mg3 1 0.590 0.670 0.655 1.0 Mg Mg4 1 0.026 0.435 0.990 1.0 Mg Mg5 1 0.832 0.186 0.443 1.0 Mg Mg6 1 0.272 0.668 0.234 1.0 Mg Mg7 1 0.788 0.681 0.392 1.0 Mg Mg8 1 0.499 0.681 0.919 1.0 Mg Mg9 1 0.493 0.165 0.967 1.0 Mg Mg10 1 0.030 0.943 0.057 1.0 Mg Mg11 1 0.402 0.181 0.236 1.0 Mg Mg12 1 0.311 0.924 0.445 1.0 Mg Mg13 1 0.329 0.428 0.434 1.0 Si Si14 1 0.564 0.858 0.114 1.0 Si Si15 1 0.403 0.990 0.776 1.0 Si Si16 1 0.661 0.353 0.806 1.0 Si Si17 1 0.922 0.362 0.265 1.0 Si Si18 1 0.650 0.472 0.114 1.0 Si Si19 1 0.075 0.953 0.616 1.0 Si Si20 1 0.066 0.563 0.573 1.0 Si Si21 1 0.900 0.970 0.255 1.0 [/CIF]

Mg3Si4

P1

triclinic

Mg3Si4 crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), one Si(6), and one Si(7) atom. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Mg(6), one Si(3), one Si(4), one Si(5), one Si(6), and one Si(7) atom. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(4), one Si(5), one Si(6), and one Si(8) atom. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Mg(6), one Si(1), one Si(2), one Si(3), one Si(5), one Si(7), and one Si(8) atom. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Mg(6), one Si(3), one Si(5), one Si(6), one Si(7), and one Si(8) atom. In the sixth Mg site, Mg(6) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(4), one Mg(5), one Si(1), one Si(3), one Si(4), one Si(5), one Si(7), and one Si(8) atom. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(4), one Mg(6), one Si(2), one Si(4), one Si(5), and one Si(7) atom. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Si(1), one Si(3), and one Si(8) atom. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Si(2), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(6), one Si(1), one Si(3), and one Si(8) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(1), and one Si(6) atom. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(5), one Si(5), one Si(7), and one Si(8) atom. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Si(1), and one Si(6) atom. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(2), one Si(4), and one Si(6) atom.

Mg3Si4 crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 2-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), one Si(6), and one Si(7) atom. The Mg(1)-Si(2) bond length is 2.79 Å. The Mg(1)-Si(3) bond length is 2.97 Å. The Mg(1)-Si(4) bond length is 3.07 Å. The Mg(1)-Si(5) bond length is 3.20 Å. The Mg(1)-Si(6) bond length is 2.78 Å. The Mg(1)-Si(7) bond length is 3.12 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Mg(6), one Si(3), one Si(4), one Si(5), one Si(6), and one Si(7) atom. The Mg(2)-Mg(6) bond length is 3.04 Å. The Mg(2)-Si(3) bond length is 2.72 Å. The Mg(2)-Si(4) bond length is 2.79 Å. The Mg(2)-Si(5) bond length is 2.88 Å. The Mg(2)-Si(6) bond length is 2.82 Å. The Mg(2)-Si(7) bond length is 2.77 Å. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(4), one Si(5), one Si(6), and one Si(8) atom. The Mg(3)-Si(1) bond length is 2.73 Å. The Mg(3)-Si(2) bond length is 3.10 Å. The Mg(3)-Si(4) bond length is 2.81 Å. The Mg(3)-Si(5) bond length is 2.81 Å. The Mg(3)-Si(6) bond length is 2.85 Å. The Mg(3)-Si(8) bond length is 2.89 Å. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Mg(6), one Si(1), one Si(2), one Si(3), one Si(5), one Si(7), and one Si(8) atom. The Mg(4)-Mg(6) bond length is 3.05 Å. The Mg(4)-Si(1) bond length is 2.92 Å. The Mg(4)-Si(2) bond length is 2.82 Å. The Mg(4)-Si(3) bond length is 2.79 Å. The Mg(4)-Si(5) bond length is 2.87 Å. The Mg(4)-Si(7) bond length is 2.71 Å. The Mg(4)-Si(8) bond length is 2.86 Å. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Mg(6), one Si(3), one Si(5), one Si(6), one Si(7), and one Si(8) atom. The Mg(5)-Mg(6) bond length is 2.94 Å. The Mg(5)-Si(3) bond length is 2.62 Å. The Mg(5)-Si(5) bond length is 2.69 Å. The Mg(5)-Si(6) bond length is 2.92 Å. The Mg(5)-Si(7) bond length is 2.70 Å. The Mg(5)-Si(8) bond length is 2.96 Å. In the sixth Mg site, Mg(6) is bonded in a 9-coordinate geometry to one Mg(2), one Mg(4), one Mg(5), one Si(1), one Si(3), one Si(4), one Si(5), one Si(7), and one Si(8) atom. The Mg(6)-Si(1) bond length is 3.09 Å. The Mg(6)-Si(3) bond length is 2.68 Å. The Mg(6)-Si(4) bond length is 2.94 Å. The Mg(6)-Si(5) bond length is 2.84 Å. The Mg(6)-Si(7) bond length is 3.05 Å. The Mg(6)-Si(8) bond length is 3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(4), one Mg(6), one Si(2), one Si(4), one Si(5), and one Si(7) atom. The Si(1)-Si(2) bond length is 2.42 Å. The Si(1)-Si(4) bond length is 2.47 Å. The Si(1)-Si(5) bond length is 2.48 Å. The Si(1)-Si(7) bond length is 2.42 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Si(1), one Si(3), and one Si(8) atom. The Si(2)-Si(3) bond length is 2.47 Å. The Si(2)-Si(8) bond length is 2.44 Å. In the third Si site, Si(3) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Si(2), and one Si(4) atom. The Si(3)-Si(4) bond length is 2.42 Å. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(6), one Si(1), one Si(3), and one Si(8) atom. The Si(4)-Si(8) bond length is 2.47 Å. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(1), and one Si(6) atom. The Si(5)-Si(6) bond length is 2.43 Å. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(5), one Si(5), one Si(7), and one Si(8) atom. The Si(6)-Si(7) bond length is 2.41 Å. The Si(6)-Si(8) bond length is 2.42 Å. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(5), one Mg(6), one Si(1), and one Si(6) atom. In the eighth Si site, Si(8) is bonded in a 7-coordinate geometry to one Mg(3), one Mg(4), one Mg(5), one Mg(6), one Si(2), one Si(4), and one Si(6) atom.

[CIF] data_Mg3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.048 _cell_length_b 6.657 _cell_length_c 7.679 _cell_angle_alpha 107.380 _cell_angle_beta 104.595 _cell_angle_gamma 105.479 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Si4 _chemical_formula_sum 'Mg6 Si8' _cell_volume 265.223 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.941 0.612 0.543 1.0 Mg Mg1 1 0.425 0.734 0.403 1.0 Mg Mg2 1 0.415 0.075 0.778 1.0 Mg Mg3 1 0.681 0.774 0.906 1.0 Mg Mg4 1 0.972 0.024 0.402 1.0 Mg Mg5 1 0.048 0.260 0.141 1.0 Si Si6 1 0.234 0.414 0.844 1.0 Si Si7 1 0.153 0.758 0.949 1.0 Si Si8 1 0.959 0.640 0.167 1.0 Si Si9 1 0.545 0.436 0.136 1.0 Si Si10 1 0.857 0.072 0.725 1.0 Si Si11 1 0.619 0.207 0.514 1.0 Si Si12 1 0.360 0.420 0.571 1.0 Si Si13 1 0.537 0.075 0.167 1.0 [/CIF]

EuBa2Cu3O7

Pmmm

orthorhombic

EuBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Eu(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.

EuBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Ba(1)-O(1) bond lengths are 2.95 Å. Both Ba(1)-O(3) bond lengths are 3.00 Å. Both Ba(1)-O(4) bond lengths are 2.88 Å. All Ba(1)-O(2) bond lengths are 2.77 Å. Eu(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. All Eu(1)-O(1) bond lengths are 2.45 Å. All Eu(1)-O(3) bond lengths are 2.47 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(2) bond length is 2.26 Å. Both Cu(1)-O(1) bond lengths are 1.99 Å. Both Cu(1)-O(3) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Cu(2)-O(2) bond lengths are 1.87 Å. Both Cu(2)-O(4) bond lengths are 1.97 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Eu(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.

[CIF] data_Ba2EuCu3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.854 _cell_length_b 3.948 _cell_length_c 11.782 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2EuCu3O7 _chemical_formula_sum 'Ba2 Eu1 Cu3 O7' _cell_volume 179.286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.819 1.0 Ba Ba1 1 0.000 0.000 0.181 1.0 Eu Eu2 1 0.000 0.000 0.500 1.0 Cu Cu3 1 0.500 0.500 0.650 1.0 Cu Cu4 1 0.500 0.500 0.000 1.0 Cu Cu5 1 0.500 0.500 0.350 1.0 O O6 1 0.500 0.000 0.371 1.0 O O7 1 0.500 0.500 0.158 1.0 O O8 1 0.000 0.500 0.374 1.0 O O9 1 0.000 0.500 0.626 1.0 O O10 1 0.500 0.000 0.629 1.0 O O11 1 0.500 0.500 0.842 1.0 O O12 1 0.500 0.000 0.000 1.0 [/CIF]

Cu5As2

P-1

triclinic

Cu5As2 crystallizes in the triclinic P-1 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), two equivalent Cu(5), two equivalent As(1), and two equivalent As(2) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), two equivalent Cu(5), two equivalent As(1), and two equivalent As(2) atoms. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. In the fifth Cu site, Cu(5) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(5) atoms. In the second As site, As(2) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(5) atoms.

Cu5As2 crystallizes in the triclinic P-1 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), two equivalent Cu(5), two equivalent As(1), and two equivalent As(2) atoms. There is one shorter (2.60 Å) and one longer (2.69 Å) Cu(1)-Cu(3) bond length. There is one shorter (2.60 Å) and one longer (2.70 Å) Cu(1)-Cu(4) bond length. Both Cu(1)-Cu(5) bond lengths are 2.58 Å. Both Cu(1)-As(1) bond lengths are 2.77 Å. There is one shorter (2.48 Å) and one longer (2.55 Å) Cu(1)-As(2) bond length. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), two equivalent Cu(5), two equivalent As(1), and two equivalent As(2) atoms. There is one shorter (2.61 Å) and one longer (2.70 Å) Cu(2)-Cu(3) bond length. There is one shorter (2.60 Å) and one longer (2.70 Å) Cu(2)-Cu(4) bond length. Both Cu(2)-Cu(5) bond lengths are 2.58 Å. There is one shorter (2.48 Å) and one longer (2.54 Å) Cu(2)-As(1) bond length. There is one shorter (2.77 Å) and one longer (2.78 Å) Cu(2)-As(2) bond length. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. There is one shorter (2.51 Å) and one longer (2.60 Å) Cu(3)-As(1) bond length. There is one shorter (2.51 Å) and one longer (2.59 Å) Cu(3)-As(2) bond length. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. There is one shorter (2.51 Å) and one longer (2.59 Å) Cu(4)-As(1) bond length. There is one shorter (2.51 Å) and one longer (2.59 Å) Cu(4)-As(2) bond length. In the fifth Cu site, Cu(5) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent As(1), and two equivalent As(2) atoms. Both Cu(5)-As(1) bond lengths are 2.53 Å. Both Cu(5)-As(2) bond lengths are 2.53 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(5) atoms. In the second As site, As(2) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Cu(4), and two equivalent Cu(5) atoms.

[CIF] data_Cu5As2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.528 _cell_length_b 5.939 _cell_length_c 7.009 _cell_angle_alpha 115.112 _cell_angle_beta 113.111 _cell_angle_gamma 89.985 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu5As2 _chemical_formula_sum 'Cu10 As4' _cell_volume 187.783 _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 Cu Cu0 1 0.395 0.701 0.789 1.0 Cu Cu1 1 0.605 0.299 0.211 1.0 Cu Cu2 1 0.105 0.912 0.209 1.0 Cu Cu3 1 0.895 0.088 0.791 1.0 Cu Cu4 1 0.520 0.270 0.539 1.0 Cu Cu5 1 0.980 0.731 0.461 1.0 Cu Cu6 1 0.480 0.730 0.461 1.0 Cu Cu7 1 0.020 0.269 0.539 1.0 Cu Cu8 1 0.250 0.500 0.000 1.0 Cu Cu9 1 0.750 0.500 1.000 1.0 As As10 1 0.116 0.340 0.234 1.0 As As11 1 0.884 0.660 0.766 1.0 As As12 1 0.383 0.106 0.767 1.0 As As13 1 0.617 0.894 0.233 1.0 [/CIF]

Li5Ti12O24

Pm

monoclinic

Li5Ti12O24 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(14), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(15), one O(4), and two equivalent O(13) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(6), one O(9), and two equivalent O(12) atoms. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(12), and one O(5) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(8), two equivalent O(16), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Ti site, Ti(2) is bonded to one O(13), one O(15), one O(16), one O(3), one O(4), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(2), two equivalent O(10), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(16), one O(5), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the sixth Ti site, Ti(6) is bonded to one O(15), one O(6), two equivalent O(12), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the seventh Ti site, Ti(7) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(13) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the eighth Ti site, Ti(8) is bonded to one O(1), one O(10), one O(13), one O(14), one O(2), and one O(3) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(7), and one Ti(8) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(4), and two equivalent Ti(8) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(8) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(2), one Ti(7), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(4), one Ti(3), one Ti(4), and one Ti(5) atom to form distorted OLiTi3 tetrahedra that share a cornercorner with one O(11)Li2Ti3 square pyramid, a cornercorner with one O(12)Li2Ti3 square pyramid, a cornercorner with one O(5)LiTi3 tetrahedra, a cornercorner with one O(6)LiTi3 tetrahedra, an edgeedge with one O(11)Li2Ti3 square pyramid, and an edgeedge with one O(12)Li2Ti3 square pyramid. In the sixth O site, O(6) is bonded to one Li(3), one Ti(6), and two equivalent Ti(3) atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent O(12)Li2Ti3 square pyramids, corners with two equivalent O(5)LiTi3 tetrahedra, and edges with two equivalent O(12)Li2Ti3 square pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(5) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(7), and two equivalent Ti(3) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(3), one Ti(4), and one Ti(8) atom. In the eleventh O site, O(11) is bonded to two equivalent Li(4), one Ti(4), and two equivalent Ti(5) atoms to form OLi2Ti3 square pyramids that share corners with two equivalent O(5)LiTi3 tetrahedra, edges with two equivalent O(12)Li2Ti3 square pyramids, and edges with two equivalent O(5)LiTi3 tetrahedra. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Ti(3), one Ti(5), and one Ti(6) atom to form OLi2Ti3 square pyramids that share a cornercorner with one O(5)LiTi3 tetrahedra, a cornercorner with one O(6)LiTi3 tetrahedra, an edgeedge with one O(11)Li2Ti3 square pyramid, an edgeedge with one O(12)Li2Ti3 square pyramid, an edgeedge with one O(5)LiTi3 tetrahedra, and an edgeedge with one O(6)LiTi3 tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(7), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded in a distorted tetrahedral geometry to one Li(1), one Ti(1), and two equivalent Ti(8) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(6), and two equivalent Ti(2) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom.

Li5Ti12O24 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(14), one O(2), and two equivalent O(3) atoms. The Li(1)-O(14) bond length is 1.87 Å. The Li(1)-O(2) bond length is 2.09 Å. Both Li(1)-O(3) bond lengths are 1.99 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(15), one O(4), and two equivalent O(13) atoms. The Li(2)-O(15) bond length is 2.08 Å. The Li(2)-O(4) bond length is 1.87 Å. Both Li(2)-O(13) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(6), one O(9), and two equivalent O(12) atoms. The Li(3)-O(6) bond length is 1.86 Å. The Li(3)-O(9) bond length is 2.10 Å. Both Li(3)-O(12) bond lengths are 2.00 Å. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(12), and one O(5) atom. The Li(4)-O(10) bond length is 2.09 Å. The Li(4)-O(11) bond length is 1.99 Å. The Li(4)-O(12) bond length is 1.99 Å. The Li(4)-O(5) bond length is 1.88 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(8), two equivalent O(16), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Ti(1)-O(14) bond length is 2.06 Å. The Ti(1)-O(8) bond length is 1.98 Å. Both Ti(1)-O(16) bond lengths are 1.99 Å. Both Ti(1)-O(3) bond lengths are 2.05 Å. In the second Ti site, Ti(2) is bonded to one O(13), one O(15), one O(16), one O(3), one O(4), and one O(7) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. The Ti(2)-O(13) bond length is 2.07 Å. The Ti(2)-O(15) bond length is 2.07 Å. The Ti(2)-O(16) bond length is 1.98 Å. The Ti(2)-O(3) bond length is 1.97 Å. The Ti(2)-O(4) bond length is 2.04 Å. The Ti(2)-O(7) bond length is 1.95 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. The Ti(3)-O(1) bond length is 1.94 Å. The Ti(3)-O(10) bond length is 2.05 Å. The Ti(3)-O(12) bond length is 2.07 Å. The Ti(3)-O(5) bond length is 2.04 Å. The Ti(3)-O(6) bond length is 2.00 Å. The Ti(3)-O(9) bond length is 2.02 Å. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(2), two equivalent O(10), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. The Ti(4)-O(11) bond length is 2.11 Å. The Ti(4)-O(2) bond length is 1.93 Å. Both Ti(4)-O(10) bond lengths are 2.02 Å. Both Ti(4)-O(5) bond lengths are 2.01 Å. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(16), one O(5), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. The Ti(5)-O(11) bond length is 2.05 Å. The Ti(5)-O(12) bond length is 2.09 Å. The Ti(5)-O(16) bond length is 1.96 Å. The Ti(5)-O(5) bond length is 2.02 Å. The Ti(5)-O(7) bond length is 2.01 Å. The Ti(5)-O(8) bond length is 1.98 Å. In the sixth Ti site, Ti(6) is bonded to one O(15), one O(6), two equivalent O(12), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. The Ti(6)-O(15) bond length is 1.96 Å. The Ti(6)-O(6) bond length is 2.05 Å. Both Ti(6)-O(12) bond lengths are 2.05 Å. Both Ti(6)-O(7) bond lengths are 1.99 Å. In the seventh Ti site, Ti(7) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(13) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Ti(7)-O(4) bond length is 2.00 Å. The Ti(7)-O(9) bond length is 2.01 Å. Both Ti(7)-O(1) bond lengths are 2.01 Å. Both Ti(7)-O(13) bond lengths are 2.04 Å. In the eighth Ti site, Ti(8) is bonded to one O(1), one O(10), one O(13), one O(14), one O(2), and one O(3) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. The Ti(8)-O(1) bond length is 1.99 Å. The Ti(8)-O(10) bond length is 1.98 Å. The Ti(8)-O(13) bond length is 1.95 Å. The Ti(8)-O(14) bond length is 2.02 Å. The Ti(8)-O(2) bond length is 2.11 Å. The Ti(8)-O(3) bond length is 2.02 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(3), one Ti(7), and one Ti(8) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(4), and two equivalent Ti(8) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(8) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(2), one Ti(7), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(4), one Ti(3), one Ti(4), and one Ti(5) atom to form distorted OLiTi3 tetrahedra that share a cornercorner with one O(11)Li2Ti3 square pyramid, a cornercorner with one O(12)Li2Ti3 square pyramid, a cornercorner with one O(5)LiTi3 tetrahedra, a cornercorner with one O(6)LiTi3 tetrahedra, an edgeedge with one O(11)Li2Ti3 square pyramid, and an edgeedge with one O(12)Li2Ti3 square pyramid. In the sixth O site, O(6) is bonded to one Li(3), one Ti(6), and two equivalent Ti(3) atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent O(12)Li2Ti3 square pyramids, corners with two equivalent O(5)LiTi3 tetrahedra, and edges with two equivalent O(12)Li2Ti3 square pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(5) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(7), and two equivalent Ti(3) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(3), one Ti(4), and one Ti(8) atom. In the eleventh O site, O(11) is bonded to two equivalent Li(4), one Ti(4), and two equivalent Ti(5) atoms to form OLi2Ti3 square pyramids that share corners with two equivalent O(5)LiTi3 tetrahedra, edges with two equivalent O(12)Li2Ti3 square pyramids, and edges with two equivalent O(5)LiTi3 tetrahedra. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Ti(3), one Ti(5), and one Ti(6) atom to form OLi2Ti3 square pyramids that share a cornercorner with one O(5)LiTi3 tetrahedra, a cornercorner with one O(6)LiTi3 tetrahedra, an edgeedge with one O(11)Li2Ti3 square pyramid, an edgeedge with one O(12)Li2Ti3 square pyramid, an edgeedge with one O(5)LiTi3 tetrahedra, and an edgeedge with one O(6)LiTi3 tetrahedra. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(7), and one Ti(8) atom. In the fourteenth O site, O(14) is bonded in a distorted tetrahedral geometry to one Li(1), one Ti(1), and two equivalent Ti(8) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(6), and two equivalent Ti(2) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom.

[CIF] data_Li5Ti12O24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.887 _cell_length_b 5.088 _cell_length_c 9.738 _cell_angle_alpha 89.896 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Ti12O24 _chemical_formula_sum 'Li5 Ti12 O24' _cell_volume 440.330 _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 Li Li0 1 0.500 0.428 0.968 1.0 Li Li1 1 0.000 0.568 0.037 1.0 Li Li2 1 0.000 0.939 0.534 1.0 Li Li3 1 0.334 0.934 0.533 1.0 Li Li4 1 0.666 0.934 0.533 1.0 Ti Ti5 1 0.500 0.003 0.145 1.0 Ti Ti6 1 0.827 0.028 0.140 1.0 Ti Ti7 1 0.173 0.028 0.140 1.0 Ti Ti8 1 0.164 0.479 0.642 1.0 Ti Ti9 1 0.500 0.469 0.643 1.0 Ti Ti10 1 0.836 0.479 0.642 1.0 Ti Ti11 1 0.335 0.512 0.358 1.0 Ti Ti12 1 0.000 0.524 0.357 1.0 Ti Ti13 1 0.665 0.512 0.358 1.0 Ti Ti14 1 0.000 0.998 0.860 1.0 Ti Ti15 1 0.674 0.969 0.865 1.0 Ti Ti16 1 0.326 0.969 0.865 1.0 O O17 1 0.173 0.196 0.775 1.0 O O18 1 0.500 0.208 0.787 1.0 O O19 1 0.827 0.196 0.775 1.0 O O20 1 0.337 0.196 0.036 1.0 O O21 1 0.663 0.196 0.036 1.0 O O22 1 0.000 0.200 0.036 1.0 O O23 1 0.334 0.302 0.534 1.0 O O24 1 0.666 0.302 0.534 1.0 O O25 1 0.000 0.305 0.535 1.0 O O26 1 0.163 0.307 0.277 1.0 O O27 1 0.837 0.307 0.277 1.0 O O28 1 0.500 0.303 0.275 1.0 O O29 1 0.000 0.714 0.715 1.0 O O30 1 0.336 0.710 0.714 1.0 O O31 1 0.664 0.710 0.714 1.0 O O32 1 0.500 0.706 0.465 1.0 O O33 1 0.834 0.709 0.466 1.0 O O34 1 0.166 0.709 0.466 1.0 O O35 1 0.837 0.799 0.965 1.0 O O36 1 0.500 0.796 0.964 1.0 O O37 1 0.163 0.799 0.965 1.0 O O38 1 0.000 0.795 0.214 1.0 O O39 1 0.329 0.805 0.226 1.0 O O40 1 0.671 0.805 0.226 1.0 [/CIF]

YOs2CP

Cmcm

orthorhombic

YOs2CP crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 4-coordinate geometry to four equivalent C(1) and three equivalent P(1) atoms. Os(1) is bonded in a distorted single-bond geometry to one C(1) and three equivalent P(1) atoms. C(1) is bonded to four equivalent Y(1) and two equivalent Os(1) atoms to form a mixture of corner and edge-sharing CY4Os2 octahedra. The corner-sharing octahedral tilt angles are 21°. P(1) is bonded in a 9-coordinate geometry to three equivalent Y(1) and six equivalent Os(1) atoms.

YOs2CP crystallizes in the orthorhombic Cmcm space group. Y(1) is bonded in a 4-coordinate geometry to four equivalent C(1) and three equivalent P(1) atoms. All Y(1)-C(1) bond lengths are 2.65 Å. There is one shorter (3.07 Å) and two longer (3.15 Å) Y(1)-P(1) bond lengths. Os(1) is bonded in a distorted single-bond geometry to one C(1) and three equivalent P(1) atoms. The Os(1)-C(1) bond length is 1.88 Å. There is one shorter (2.42 Å) and two longer (2.48 Å) Os(1)-P(1) bond lengths. C(1) is bonded to four equivalent Y(1) and two equivalent Os(1) atoms to form a mixture of corner and edge-sharing CY4Os2 octahedra. The corner-sharing octahedral tilt angles are 21°. P(1) is bonded in a 9-coordinate geometry to three equivalent Y(1) and six equivalent Os(1) atoms.

[CIF] data_YPOs2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.894 _cell_length_b 5.894 _cell_length_c 7.052 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 142.012 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPOs2C _chemical_formula_sum 'Y2 P2 Os4 C2' _cell_volume 150.781 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.544 0.456 0.250 1.0 Y Y1 1 0.456 0.544 0.750 1.0 P P2 1 0.269 0.731 0.250 1.0 P P3 1 0.731 0.269 0.750 1.0 Os Os4 1 0.834 0.166 0.052 1.0 Os Os5 1 0.166 0.834 0.948 1.0 Os Os6 1 0.166 0.834 0.552 1.0 Os Os7 1 0.834 0.166 0.448 1.0 C C8 1 0.000 0.000 0.000 1.0 C C9 1 0.000 0.000 0.500 1.0 [/CIF]

Li3Mn5O8

R-3m

trigonal

Li3Mn5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with six equivalent O(2)Li2Mn4 octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with eight equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted.

Li3Mn5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Both Li(1)-O(1) bond lengths are 2.30 Å. All Li(1)-O(2) bond lengths are 2.15 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(2) bond lengths are 2.16 Å. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. All Mn(2)-O(2) bond lengths are 2.15 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. Both Mn(3)-O(1) bond lengths are 2.02 Å. All Mn(3)-O(2) bond lengths are 2.16 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with six equivalent O(2)Li2Mn4 octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with eight equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Li3Mn5O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.095 _cell_length_b 6.095 _cell_length_c 6.095 _cell_angle_alpha 59.943 _cell_angle_beta 59.943 _cell_angle_gamma 59.943 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn5O8 _chemical_formula_sum 'Li3 Mn5 O8' _cell_volume 159.914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.500 1.0 Li Li1 1 0.500 0.000 0.000 1.0 Li Li2 1 0.000 0.500 0.000 1.0 Mn Mn3 1 0.500 0.500 0.500 1.0 Mn Mn4 1 0.000 0.000 0.000 1.0 Mn Mn5 1 0.500 0.000 0.500 1.0 Mn Mn6 1 0.500 0.500 0.000 1.0 Mn Mn7 1 0.000 0.500 0.500 1.0 O O8 1 0.266 0.266 0.266 1.0 O O9 1 0.750 0.249 0.750 1.0 O O10 1 0.750 0.750 0.249 1.0 O O11 1 0.249 0.750 0.750 1.0 O O12 1 0.751 0.250 0.250 1.0 O O13 1 0.250 0.250 0.751 1.0 O O14 1 0.250 0.751 0.250 1.0 O O15 1 0.734 0.734 0.734 1.0 [/CIF]

NaYbTiNbO6F

P4_122

tetragonal

NaYbTiNbO6F crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent Na(1)O6F2 hexagonal bipyramids, edges with four equivalent Yb(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Yb(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, edges with four equivalent Na(1)O6F2 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Na(1)O6F2 hexagonal bipyramids, and edges with four equivalent Yb(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-45°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, and edges with four equivalent Na(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. F(1) is bonded to two equivalent Na(1) and two equivalent Yb(1) atoms to form corner-sharing FNa2Yb2 tetrahedra.

NaYbTiNbO6F crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent Na(1)O6F2 hexagonal bipyramids, edges with four equivalent Yb(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Both Na(1)-O(1) bond lengths are 2.66 Å. Both Na(1)-O(2) bond lengths are 2.69 Å. Both Na(1)-O(4) bond lengths are 2.63 Å. Both Na(1)-F(1) bond lengths are 2.29 Å. Yb(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, edges with four equivalent Na(1)O6F2 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Both Yb(1)-O(1) bond lengths are 2.54 Å. Both Yb(1)-O(2) bond lengths are 2.53 Å. Both Yb(1)-O(3) bond lengths are 2.61 Å. Both Yb(1)-F(1) bond lengths are 2.21 Å. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Na(1)O6F2 hexagonal bipyramids, and edges with four equivalent Yb(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-45°. Both Ti(1)-O(1) bond lengths are 1.98 Å. Both Ti(1)-O(2) bond lengths are 1.95 Å. Both Ti(1)-O(3) bond lengths are 1.95 Å. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, and edges with four equivalent Na(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-44°. Both Nb(1)-O(1) bond lengths are 1.98 Å. Both Nb(1)-O(2) bond lengths are 2.00 Å. Both Nb(1)-O(4) bond lengths are 2.01 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. F(1) is bonded to two equivalent Na(1) and two equivalent Yb(1) atoms to form corner-sharing FNa2Yb2 tetrahedra.

[CIF] data_NaYbTiNbO6F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.329 _cell_length_b 7.329 _cell_length_c 10.391 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYbTiNbO6F _chemical_formula_sum 'Na4 Yb4 Ti4 Nb4 O24 F4' _cell_volume 558.218 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.747 0.500 1.0 Na Na1 1 0.500 0.253 0.000 1.0 Na Na2 1 0.747 0.500 0.250 1.0 Na Na3 1 0.253 0.500 0.750 1.0 Yb Yb4 1 0.000 0.744 0.500 1.0 Yb Yb5 1 0.000 0.256 0.000 1.0 Yb Yb6 1 0.256 0.000 0.750 1.0 Yb Yb7 1 0.744 0.000 0.250 1.0 Ti Ti8 1 0.000 0.758 0.000 1.0 Ti Ti9 1 0.242 0.000 0.250 1.0 Ti Ti10 1 0.758 0.000 0.750 1.0 Ti Ti11 1 0.000 0.242 0.500 1.0 Nb Nb12 1 0.500 0.242 0.500 1.0 Nb Nb13 1 0.500 0.758 0.000 1.0 Nb Nb14 1 0.758 0.500 0.750 1.0 Nb Nb15 1 0.242 0.500 0.250 1.0 O O16 1 0.555 0.947 0.869 1.0 O O17 1 0.766 0.753 0.678 1.0 O O18 1 0.951 0.951 0.875 1.0 O O19 1 0.053 0.445 0.381 1.0 O O20 1 0.049 0.049 0.375 1.0 O O21 1 0.049 0.951 0.125 1.0 O O22 1 0.247 0.234 0.572 1.0 O O23 1 0.247 0.766 0.928 1.0 O O24 1 0.234 0.247 0.178 1.0 O O25 1 0.445 0.947 0.131 1.0 O O26 1 0.445 0.053 0.369 1.0 O O27 1 0.442 0.442 0.375 1.0 O O28 1 0.558 0.558 0.875 1.0 O O29 1 0.555 0.053 0.631 1.0 O O30 1 0.558 0.442 0.625 1.0 O O31 1 0.753 0.766 0.072 1.0 O O32 1 0.766 0.247 0.822 1.0 O O33 1 0.753 0.234 0.428 1.0 O O34 1 0.951 0.049 0.625 1.0 O O35 1 0.947 0.445 0.619 1.0 O O36 1 0.947 0.555 0.881 1.0 O O37 1 0.053 0.555 0.119 1.0 O O38 1 0.234 0.753 0.322 1.0 O O39 1 0.442 0.558 0.125 1.0 F F40 1 0.243 0.757 0.625 1.0 F F41 1 0.757 0.243 0.125 1.0 F F42 1 0.757 0.757 0.375 1.0 F F43 1 0.243 0.243 0.875 1.0 [/CIF]

MgFeAs2O7

C2

monoclinic

MgFeAs2O7 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Fe(1)O6 pentagonal pyramids. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Mg(1)O6 pentagonal pyramids. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent Mg(1)O6 pentagonal pyramids, corners with three equivalent Fe(1)O6 pentagonal pyramids, and a cornercorner with one As(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent As(1) atoms.

MgFeAs2O7 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Fe(1)O6 pentagonal pyramids. Both Mg(1)-O(1) bond lengths are 2.12 Å. Both Mg(1)-O(2) bond lengths are 2.12 Å. Both Mg(1)-O(3) bond lengths are 2.24 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent As(1)O4 tetrahedra and edges with three equivalent Mg(1)O6 pentagonal pyramids. Both Fe(1)-O(1) bond lengths are 2.17 Å. Both Fe(1)-O(2) bond lengths are 2.18 Å. Both Fe(1)-O(3) bond lengths are 2.13 Å. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with three equivalent Mg(1)O6 pentagonal pyramids, corners with three equivalent Fe(1)O6 pentagonal pyramids, and a cornercorner with one As(1)O4 tetrahedra. The As(1)-O(1) bond length is 1.72 Å. The As(1)-O(2) bond length is 1.72 Å. The As(1)-O(3) bond length is 1.70 Å. The As(1)-O(4) bond length is 1.75 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent As(1) atoms.

[CIF] data_MgFeAs2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.509 _cell_length_b 5.509 _cell_length_c 4.843 _cell_angle_alpha 82.646 _cell_angle_beta 97.325 _cell_angle_gamma 74.118 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeAs2O7 _chemical_formula_sum 'Mg1 Fe1 As2 O7' _cell_volume 138.147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.761 0.761 0.000 1.0 Fe Fe1 1 0.138 0.139 1.000 1.0 As As2 1 0.689 0.217 0.400 1.0 As As3 1 0.217 0.689 0.600 1.0 O O4 1 0.846 0.045 0.725 1.0 O O5 1 0.855 0.376 0.204 1.0 O O6 1 0.523 0.055 0.212 1.0 O O7 1 0.045 0.846 0.275 1.0 O O8 1 0.375 0.855 0.796 1.0 O O9 1 0.056 0.523 0.788 1.0 O O10 1 0.483 0.483 0.500 1.0 [/CIF]

SiC

P3m1

trigonal

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded to one C(4) and three equivalent C(2) atoms to form corner-sharing SiC4 tetrahedra. In the second Si site, Si(2) is bonded to one C(1) and three equivalent C(5) atoms to form corner-sharing SiC4 tetrahedra. In the third Si site, Si(3) is bonded to one C(3) and three equivalent C(1) atoms to form corner-sharing SiC4 tetrahedra. In the fourth Si site, Si(4) is bonded to one C(2) and three equivalent C(3) atoms to form corner-sharing SiC4 tetrahedra. In the fifth Si site, Si(5) is bonded to one C(5) and three equivalent C(4) atoms to form corner-sharing SiC4 tetrahedra. There are five inequivalent C sites. In the first C site, C(1) is bonded to one Si(2) and three equivalent Si(3) atoms to form corner-sharing CSi4 tetrahedra. In the second C site, C(2) is bonded to one Si(4) and three equivalent Si(1) atoms to form corner-sharing CSi4 tetrahedra. In the third C site, C(3) is bonded to one Si(3) and three equivalent Si(4) atoms to form corner-sharing CSi4 tetrahedra. In the fourth C site, C(4) is bonded to one Si(1) and three equivalent Si(5) atoms to form corner-sharing CSi4 tetrahedra. In the fifth C site, C(5) is bonded to one Si(5) and three equivalent Si(2) atoms to form corner-sharing CSi4 tetrahedra.

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded to one C(4) and three equivalent C(2) atoms to form corner-sharing SiC4 tetrahedra. The Si(1)-C(4) bond length is 1.89 Å. All Si(1)-C(2) bond lengths are 1.88 Å. In the second Si site, Si(2) is bonded to one C(1) and three equivalent C(5) atoms to form corner-sharing SiC4 tetrahedra. The Si(2)-C(1) bond length is 1.89 Å. All Si(2)-C(5) bond lengths are 1.88 Å. In the third Si site, Si(3) is bonded to one C(3) and three equivalent C(1) atoms to form corner-sharing SiC4 tetrahedra. The Si(3)-C(3) bond length is 1.89 Å. All Si(3)-C(1) bond lengths are 1.88 Å. In the fourth Si site, Si(4) is bonded to one C(2) and three equivalent C(3) atoms to form corner-sharing SiC4 tetrahedra. The Si(4)-C(2) bond length is 1.89 Å. All Si(4)-C(3) bond lengths are 1.88 Å. In the fifth Si site, Si(5) is bonded to one C(5) and three equivalent C(4) atoms to form corner-sharing SiC4 tetrahedra. The Si(5)-C(5) bond length is 1.89 Å. All Si(5)-C(4) bond lengths are 1.88 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded to one Si(2) and three equivalent Si(3) atoms to form corner-sharing CSi4 tetrahedra. In the second C site, C(2) is bonded to one Si(4) and three equivalent Si(1) atoms to form corner-sharing CSi4 tetrahedra. In the third C site, C(3) is bonded to one Si(3) and three equivalent Si(4) atoms to form corner-sharing CSi4 tetrahedra. In the fourth C site, C(4) is bonded to one Si(1) and three equivalent Si(5) atoms to form corner-sharing CSi4 tetrahedra. In the fifth C site, C(5) is bonded to one Si(5) and three equivalent Si(2) atoms to form corner-sharing CSi4 tetrahedra.

[CIF] data_SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.077 _cell_length_b 3.077 _cell_length_c 12.584 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiC _chemical_formula_sum 'Si5 C5' _cell_volume 103.148 _cell_formula_units_Z 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.667 0.333 0.400 1.0 Si Si1 1 0.667 0.333 0.800 1.0 Si Si2 1 0.000 0.000 0.000 1.0 Si Si3 1 0.333 0.667 0.200 1.0 Si Si4 1 0.000 0.000 0.600 1.0 C C5 1 0.667 0.333 0.950 1.0 C C6 1 0.333 0.667 0.350 1.0 C C7 1 0.000 0.000 0.150 1.0 C C8 1 0.667 0.333 0.550 1.0 C C9 1 0.000 0.000 0.750 1.0 [/CIF]

Li2Cr4Si4O13

P-1

triclinic

Li2Cr4Si4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Cr(1)O6 octahedra, and an edgeedge with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), and one O(9) atom. There are four 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(1) atoms to form distorted CrO6 octahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and an edgeedge with one Li(1)O4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form distorted CrO6 octahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Cr(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and an edgeedge with one Li(1)O4 trigonal pyramid. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(7), one O(9), and two equivalent O(8) atoms. In the fourth Cr site, Cr(4) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(7), one O(8), and one O(9) atom. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 53-56°. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(13), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-65°. In the third Si site, Si(3) is bonded to one O(11), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. In the fourth Si site, Si(4) is bonded to one O(1), one O(11), one O(13), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one Si(4) atom. In the second O site, O(2) is bonded to one Li(1), one Cr(1), one Cr(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cr(2), one Cr(3), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Cr(1), one Cr(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Cr(1), one Cr(2), and one Si(2) atom to form distorted corner-sharing OLiCr2Si tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3), one Cr(4), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cr(4), two equivalent Cr(3), and one Si(3) atom. In the ninth O site, O(9) is bonded to one Li(2), one Cr(3), one Cr(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Cr(3), one Cr(4), and one Si(2) atom to form distorted corner-sharing OLiCr2Si tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(3), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Si(2), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom.

Li2Cr4Si4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Cr(1)O6 octahedra, and an edgeedge with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-77°. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.09 Å. The Li(1)-O(4) bond length is 2.20 Å. The Li(1)-O(5) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), and one O(9) atom. The Li(2)-O(10) bond length is 2.08 Å. The Li(2)-O(11) bond length is 1.99 Å. The Li(2)-O(12) bond length is 2.10 Å. The Li(2)-O(9) bond length is 1.94 Å. There are four 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(1) atoms to form distorted CrO6 octahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Cr(1)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and an edgeedge with one Li(1)O4 trigonal pyramid. The Cr(1)-O(2) bond length is 2.37 Å. The Cr(1)-O(4) bond length is 2.11 Å. The Cr(1)-O(5) bond length is 2.12 Å. The Cr(1)-O(6) bond length is 2.57 Å. There is one shorter (2.12 Å) and one longer (2.25 Å) Cr(1)-O(1) bond length. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form distorted CrO6 octahedra that share a cornercorner with one Si(2)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, a cornercorner with one Li(1)O4 trigonal pyramid, an edgeedge with one Cr(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and an edgeedge with one Li(1)O4 trigonal pyramid. The Cr(2)-O(1) bond length is 2.53 Å. The Cr(2)-O(2) bond length is 2.10 Å. The Cr(2)-O(3) bond length is 2.04 Å. The Cr(2)-O(5) bond length is 2.55 Å. There is one shorter (2.11 Å) and one longer (2.13 Å) Cr(2)-O(6) bond length. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(7), one O(9), and two equivalent O(8) atoms. The Cr(3)-O(10) bond length is 2.15 Å. The Cr(3)-O(3) bond length is 2.39 Å. The Cr(3)-O(7) bond length is 2.16 Å. The Cr(3)-O(9) bond length is 2.27 Å. There is one shorter (2.04 Å) and one longer (2.64 Å) Cr(3)-O(8) bond length. In the fourth Cr site, Cr(4) is bonded in a 5-coordinate geometry to one O(10), one O(4), one O(7), one O(8), and one O(9) atom. The Cr(4)-O(10) bond length is 2.37 Å. The Cr(4)-O(4) bond length is 2.28 Å. The Cr(4)-O(7) bond length is 2.12 Å. The Cr(4)-O(8) bond length is 2.51 Å. The Cr(4)-O(9) bond length is 2.10 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(9) atom to form SiO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 53-56°. The Si(1)-O(2) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.65 Å. The Si(1)-O(4) bond length is 1.68 Å. The Si(1)-O(9) bond length is 1.69 Å. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(13), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, a cornercorner with one Cr(2)O6 octahedra, a cornercorner with one Si(3)O4 tetrahedra, a cornercorner with one Si(4)O4 tetrahedra, and a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-65°. The Si(2)-O(10) bond length is 1.64 Å. The Si(2)-O(12) bond length is 1.66 Å. The Si(2)-O(13) bond length is 1.65 Å. The Si(2)-O(5) bond length is 1.62 Å. In the third Si site, Si(3) is bonded to one O(11), one O(12), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. The Si(3)-O(11) bond length is 1.63 Å. The Si(3)-O(12) bond length is 1.67 Å. The Si(3)-O(6) bond length is 1.62 Å. The Si(3)-O(8) bond length is 1.61 Å. In the fourth Si site, Si(4) is bonded to one O(1), one O(11), one O(13), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, and a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Si(4)-O(1) bond length is 1.63 Å. The Si(4)-O(11) bond length is 1.62 Å. The Si(4)-O(13) bond length is 1.65 Å. The Si(4)-O(7) bond length is 1.63 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one Si(4) atom. In the second O site, O(2) is bonded to one Li(1), one Cr(1), one Cr(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cr(2), one Cr(3), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Cr(1), one Cr(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Cr(1), one Cr(2), and one Si(2) atom to form distorted corner-sharing OLiCr2Si tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3), one Cr(4), and one Si(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cr(4), two equivalent Cr(3), and one Si(3) atom. In the ninth O site, O(9) is bonded to one Li(2), one Cr(3), one Cr(4), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2Si tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Cr(3), one Cr(4), and one Si(2) atom to form distorted corner-sharing OLiCr2Si tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(3), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Si(2), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Si(2) and one Si(4) atom.

[CIF] data_Li2Cr4Si4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.940 _cell_length_b 7.873 _cell_length_c 10.341 _cell_angle_alpha 108.075 _cell_angle_beta 88.281 _cell_angle_gamma 99.800 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cr4Si4O13 _chemical_formula_sum 'Li4 Cr8 Si8 O26' _cell_volume 529.171 _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 0.779 0.598 0.111 1.0 Li Li1 1 0.248 0.410 0.412 1.0 Li Li2 1 0.752 0.590 0.588 1.0 Li Li3 1 0.221 0.402 0.889 1.0 Cr Cr4 1 0.082 0.813 0.997 1.0 Cr Cr5 1 0.567 0.811 0.007 1.0 Cr Cr6 1 0.572 0.789 0.380 1.0 Cr Cr7 1 0.069 0.785 0.376 1.0 Cr Cr8 1 0.931 0.215 0.624 1.0 Cr Cr9 1 0.428 0.211 0.620 1.0 Cr Cr10 1 0.433 0.189 0.993 1.0 Cr Cr11 1 0.918 0.187 0.003 1.0 Si Si12 1 0.277 0.575 0.167 1.0 Si Si13 1 0.719 0.392 0.298 1.0 Si Si14 1 0.377 0.092 0.277 1.0 Si Si15 1 0.928 0.084 0.281 1.0 Si Si16 1 0.072 0.916 0.719 1.0 Si Si17 1 0.623 0.908 0.723 1.0 Si Si18 1 0.281 0.608 0.702 1.0 Si Si19 1 0.723 0.425 0.833 1.0 O O20 1 0.886 0.003 0.118 1.0 O O21 1 0.230 0.362 0.074 1.0 O O22 1 0.500 0.668 0.141 1.0 O O23 1 0.097 0.682 0.146 1.0 O O24 1 0.742 0.357 0.136 1.0 O O25 1 0.402 0.011 0.114 1.0 O O26 1 0.856 0.946 0.370 1.0 O O27 1 0.400 0.972 0.375 1.0 O O28 1 0.273 0.609 0.337 1.0 O O29 1 0.763 0.605 0.391 1.0 O O30 1 0.162 0.150 0.310 1.0 O O31 1 0.501 0.303 0.337 1.0 O O32 1 0.863 0.283 0.356 1.0 O O33 1 0.137 0.717 0.644 1.0 O O34 1 0.499 0.697 0.663 1.0 O O35 1 0.838 0.850 0.690 1.0 O O36 1 0.237 0.395 0.609 1.0 O O37 1 0.727 0.391 0.663 1.0 O O38 1 0.600 0.028 0.625 1.0 O O39 1 0.144 0.054 0.630 1.0 O O40 1 0.598 0.989 0.886 1.0 O O41 1 0.258 0.643 0.864 1.0 O O42 1 0.903 0.318 0.854 1.0 O O43 1 0.500 0.332 0.859 1.0 O O44 1 0.770 0.638 0.926 1.0 O O45 1 0.114 0.997 0.882 1.0 [/CIF]

Li2MnF6

P1

triclinic

Li2MnF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(12), one F(13), one F(3), one F(34), one F(6), and one F(7) atom to form distorted LiF6 octahedra that share a cornercorner with one Mn(2)F6 octahedra, a cornercorner with one Mn(6)F6 octahedra, an edgeedge with one Li(9)F6 octahedra, an edgeedge with one Mn(1)F6 octahedra, an edgeedge with one Mn(3)F6 octahedra, and an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 17-47°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(10), one F(14), one F(16), one F(21), and one F(9) atom. In the third Li site, Li(3) is bonded to one F(13), one F(17), one F(19), one F(24), and one F(7) atom to form distorted LiF5 square pyramids that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, a cornercorner with one Mn(6)F6 octahedra, an edgeedge with one Li(1)F6 octahedra, and an edgeedge with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-64°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one F(1), one F(14), one F(19), one F(26), one F(4), and one F(8) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one F(11), one F(18), one F(23), one F(29), one F(33), and one F(36) atom. In the sixth Li site, Li(6) is bonded to one F(1), one F(15), one F(20), one F(25), one F(27), and one F(35) atom to form LiF6 octahedra that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, an edgeedge with one Mn(2)F6 octahedra, and an edgeedge with one Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. In the seventh Li site, Li(7) is bonded to one F(16), one F(21), one F(23), one F(27), and one F(28) atom to form distorted LiF5 trigonal bipyramids that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Mn(3)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, a cornercorner with one Mn(6)F6 octahedra, and an edgeedge with one Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-78°. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(21), one F(22), one F(26), and one F(33) atom. In the ninth Li site, Li(9) is bonded to one F(24), one F(25), one F(3), one F(30), one F(31), and one F(34) atom to form distorted LiF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(2)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one Li(1)F6 octahedra, an edgeedge with one Mn(5)F6 octahedra, and an edgeedge with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-66°. In the tenth Li site, Li(10) is bonded to one F(20), one F(29), one F(31), and one F(8) atom to form LiF4 tetrahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(2)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, and a cornercorner with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one F(2), one F(28), one F(30), one F(34), and one F(6) atom. In the twelfth Li site, Li(12) is bonded to one F(10), one F(32), one F(33), and one F(5) atom to form LiF4 tetrahedra that share a cornercorner with one Mn(3)F6 octahedra, a cornercorner with one Mn(4)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, and a cornercorner with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(13), one F(15), one F(3), one F(4), one F(8), and one F(9) atom to form MnF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, and an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-42°. In the second Mn site, Mn(2) is bonded to one F(1), one F(17), one F(20), one F(30), one F(36), and one F(7) atom to form MnF6 octahedra that share a cornercorner with one Li(1)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one Li(6)F6 octahedra, and an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 47-53°. In the third Mn site, Mn(3) is bonded to one F(11), one F(12), one F(16), one F(18), one F(5), and one F(6) atom to form MnF6 octahedra that share a cornercorner with one Li(12)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, and an edgeedge with one Li(1)F6 octahedra. In the fourth Mn site, Mn(4) is bonded to one F(10), one F(14), one F(2), one F(23), one F(27), and one F(35) atom to form MnF6 octahedra that share a cornercorner with one Li(12)F4 tetrahedra, an edgeedge with one Li(6)F6 octahedra, and an edgeedge with one Li(7)F5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one F(19), one F(21), one F(25), one F(26), one F(31), and one F(32) atom to form MnF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(12)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, and an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the sixth Mn site, Mn(6) is bonded to one F(22), one F(24), one F(28), one F(29), one F(33), and one F(34) atom to form MnF6 octahedra that share a cornercorner with one Li(1)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(12)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, and an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(11) and one Mn(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Li(9), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Li(4) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(12) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(11), and one Mn(3) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Mn(2) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(10), one Li(4), and one Mn(1) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the tenth F site, F(10) is bonded in a trigonal non-coplanar geometry to one Li(12), one Li(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one Mn(3) atom. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(1) and one Mn(3) atom. In the thirteenth F site, F(13) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one Mn(1) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Li(8), and one Mn(4) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one Li(6) and one Mn(1) atom. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Li(2), one Li(7), and one Mn(3) atom. In the seventeenth F site, F(17) is bonded in a water-like geometry to one Li(3) and one Mn(2) atom. In the eighteenth F site, F(18) is bonded in a water-like geometry to one Li(5) and one Mn(3) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Mn(5) atom. In the twentieth F site, F(20) is bonded in a trigonal non-coplanar geometry to one Li(10), one Li(6), and one Mn(2) atom. In the twenty-first F site, F(21) is bonded in a 4-coordinate geometry to one Li(2), one Li(7), one Li(8), and one Mn(5) atom. In the twenty-second F site, F(22) is bonded in a water-like geometry to one Li(8) and one Mn(6) atom. In the twenty-third F site, F(23) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(7), and one Mn(4) atom. In the twenty-fourth F site, F(24) is bonded in a 3-coordinate geometry to one Li(3), one Li(9), and one Mn(6) atom. In the twenty-fifth F site, F(25) is bonded in a trigonal planar geometry to one Li(6), one Li(9), and one Mn(5) atom. In the twenty-sixth F site, F(26) is bonded in a 3-coordinate geometry to one Li(4), one Li(8), and one Mn(5) atom. In the twenty-seventh F site, F(27) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Li(7), and one Mn(4) atom. In the twenty-eighth F site, F(28) is bonded in a trigonal planar geometry to one Li(11), one Li(7), and one Mn(6) atom. In the twenty-ninth F site, F(29) is bonded in a 2-coordinate geometry to one Li(10), one Li(5), and one Mn(6) atom. In the thirtieth F site, F(30) is bonded in a trigonal planar geometry to one Li(11), one Li(9), and one Mn(2) atom. In the thirty-first F site, F(31) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(9), and one Mn(5) atom. In the thirty-second F site, F(32) is bonded in a distorted bent 150 degrees geometry to one Li(12) and one Mn(5) atom. In the thirty-third F site, F(33) is bonded in a distorted rectangular see-saw-like geometry to one Li(12), one Li(5), one Li(8), and one Mn(6) atom. In the thirty-fourth F site, F(34) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(11), one Li(9), and one Mn(6) atom. In the thirty-fifth F site, F(35) is bonded in a water-like geometry to one Li(6) and one Mn(4) atom. In the thirty-sixth F site, F(36) is bonded in a bent 150 degrees geometry to one Li(5) and one Mn(2) atom.

Li2MnF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(12), one F(13), one F(3), one F(34), one F(6), and one F(7) atom to form distorted LiF6 octahedra that share a cornercorner with one Mn(2)F6 octahedra, a cornercorner with one Mn(6)F6 octahedra, an edgeedge with one Li(9)F6 octahedra, an edgeedge with one Mn(1)F6 octahedra, an edgeedge with one Mn(3)F6 octahedra, and an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 17-47°. The Li(1)-F(12) bond length is 1.97 Å. The Li(1)-F(13) bond length is 2.13 Å. The Li(1)-F(3) bond length is 1.98 Å. The Li(1)-F(34) bond length is 2.06 Å. The Li(1)-F(6) bond length is 2.23 Å. The Li(1)-F(7) bond length is 2.05 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(10), one F(14), one F(16), one F(21), and one F(9) atom. The Li(2)-F(10) bond length is 1.99 Å. The Li(2)-F(14) bond length is 2.29 Å. The Li(2)-F(16) bond length is 1.95 Å. The Li(2)-F(21) bond length is 2.14 Å. The Li(2)-F(9) bond length is 1.85 Å. In the third Li site, Li(3) is bonded to one F(13), one F(17), one F(19), one F(24), and one F(7) atom to form distorted LiF5 square pyramids that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, a cornercorner with one Mn(6)F6 octahedra, an edgeedge with one Li(1)F6 octahedra, and an edgeedge with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-64°. The Li(3)-F(13) bond length is 1.98 Å. The Li(3)-F(17) bond length is 2.05 Å. The Li(3)-F(19) bond length is 1.97 Å. The Li(3)-F(24) bond length is 1.99 Å. The Li(3)-F(7) bond length is 2.23 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one F(1), one F(14), one F(19), one F(26), one F(4), and one F(8) atom. The Li(4)-F(1) bond length is 1.93 Å. The Li(4)-F(14) bond length is 2.08 Å. The Li(4)-F(19) bond length is 2.03 Å. The Li(4)-F(26) bond length is 2.40 Å. The Li(4)-F(4) bond length is 1.93 Å. The Li(4)-F(8) bond length is 2.42 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one F(11), one F(18), one F(23), one F(29), one F(33), and one F(36) atom. The Li(5)-F(11) bond length is 2.31 Å. The Li(5)-F(18) bond length is 1.90 Å. The Li(5)-F(23) bond length is 1.98 Å. The Li(5)-F(29) bond length is 2.49 Å. The Li(5)-F(33) bond length is 2.07 Å. The Li(5)-F(36) bond length is 1.91 Å. In the sixth Li site, Li(6) is bonded to one F(1), one F(15), one F(20), one F(25), one F(27), and one F(35) atom to form LiF6 octahedra that share a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, an edgeedge with one Mn(2)F6 octahedra, and an edgeedge with one Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-66°. The Li(6)-F(1) bond length is 2.17 Å. The Li(6)-F(15) bond length is 1.98 Å. The Li(6)-F(20) bond length is 2.01 Å. The Li(6)-F(25) bond length is 2.05 Å. The Li(6)-F(27) bond length is 2.12 Å. The Li(6)-F(35) bond length is 2.10 Å. In the seventh Li site, Li(7) is bonded to one F(16), one F(21), one F(23), one F(27), and one F(28) atom to form distorted LiF5 trigonal bipyramids that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Mn(3)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, a cornercorner with one Mn(6)F6 octahedra, and an edgeedge with one Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-78°. The Li(7)-F(16) bond length is 1.99 Å. The Li(7)-F(21) bond length is 2.07 Å. The Li(7)-F(23) bond length is 2.15 Å. The Li(7)-F(27) bond length is 2.04 Å. The Li(7)-F(28) bond length is 1.99 Å. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(21), one F(22), one F(26), and one F(33) atom. The Li(8)-F(11) bond length is 1.87 Å. The Li(8)-F(14) bond length is 2.05 Å. The Li(8)-F(21) bond length is 2.48 Å. The Li(8)-F(22) bond length is 2.00 Å. The Li(8)-F(26) bond length is 2.02 Å. The Li(8)-F(33) bond length is 2.34 Å. In the ninth Li site, Li(9) is bonded to one F(24), one F(25), one F(3), one F(30), one F(31), and one F(34) atom to form distorted LiF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(2)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one Li(1)F6 octahedra, an edgeedge with one Mn(5)F6 octahedra, and an edgeedge with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-66°. The Li(9)-F(24) bond length is 2.35 Å. The Li(9)-F(25) bond length is 1.96 Å. The Li(9)-F(3) bond length is 1.94 Å. The Li(9)-F(30) bond length is 2.03 Å. The Li(9)-F(31) bond length is 2.32 Å. The Li(9)-F(34) bond length is 2.08 Å. In the tenth Li site, Li(10) is bonded to one F(20), one F(29), one F(31), and one F(8) atom to form LiF4 tetrahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Mn(1)F6 octahedra, a cornercorner with one Mn(2)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, and a cornercorner with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. The Li(10)-F(20) bond length is 1.89 Å. The Li(10)-F(29) bond length is 1.93 Å. The Li(10)-F(31) bond length is 1.95 Å. The Li(10)-F(8) bond length is 1.86 Å. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one F(2), one F(28), one F(30), one F(34), and one F(6) atom. The Li(11)-F(2) bond length is 1.88 Å. The Li(11)-F(28) bond length is 2.04 Å. The Li(11)-F(30) bond length is 1.96 Å. The Li(11)-F(34) bond length is 2.47 Å. The Li(11)-F(6) bond length is 1.96 Å. In the twelfth Li site, Li(12) is bonded to one F(10), one F(32), one F(33), and one F(5) atom to form LiF4 tetrahedra that share a cornercorner with one Mn(3)F6 octahedra, a cornercorner with one Mn(4)F6 octahedra, a cornercorner with one Mn(5)F6 octahedra, and a cornercorner with one Mn(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Li(12)-F(10) bond length is 1.90 Å. The Li(12)-F(32) bond length is 1.87 Å. The Li(12)-F(33) bond length is 1.95 Å. The Li(12)-F(5) bond length is 1.85 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(13), one F(15), one F(3), one F(4), one F(8), and one F(9) atom to form MnF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, and an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-42°. The Mn(1)-F(13) bond length is 1.87 Å. The Mn(1)-F(15) bond length is 1.84 Å. The Mn(1)-F(3) bond length is 1.88 Å. The Mn(1)-F(4) bond length is 1.82 Å. The Mn(1)-F(8) bond length is 1.85 Å. The Mn(1)-F(9) bond length is 1.82 Å. In the second Mn site, Mn(2) is bonded to one F(1), one F(17), one F(20), one F(30), one F(36), and one F(7) atom to form MnF6 octahedra that share a cornercorner with one Li(1)F6 octahedra, a cornercorner with one Li(9)F6 octahedra, a cornercorner with one Li(10)F4 tetrahedra, an edgeedge with one Li(6)F6 octahedra, and an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 47-53°. The Mn(2)-F(1) bond length is 1.86 Å. The Mn(2)-F(17) bond length is 1.81 Å. The Mn(2)-F(20) bond length is 1.87 Å. The Mn(2)-F(30) bond length is 1.87 Å. The Mn(2)-F(36) bond length is 1.82 Å. The Mn(2)-F(7) bond length is 1.84 Å. In the third Mn site, Mn(3) is bonded to one F(11), one F(12), one F(16), one F(18), one F(5), and one F(6) atom to form MnF6 octahedra that share a cornercorner with one Li(12)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, and an edgeedge with one Li(1)F6 octahedra. The Mn(3)-F(11) bond length is 1.85 Å. The Mn(3)-F(12) bond length is 1.83 Å. The Mn(3)-F(16) bond length is 1.89 Å. The Mn(3)-F(18) bond length is 1.82 Å. The Mn(3)-F(5) bond length is 1.85 Å. The Mn(3)-F(6) bond length is 1.84 Å. In the fourth Mn site, Mn(4) is bonded to one F(10), one F(14), one F(2), one F(23), one F(27), and one F(35) atom to form MnF6 octahedra that share a cornercorner with one Li(12)F4 tetrahedra, an edgeedge with one Li(6)F6 octahedra, and an edgeedge with one Li(7)F5 trigonal bipyramid. The Mn(4)-F(10) bond length is 1.86 Å. The Mn(4)-F(14) bond length is 1.89 Å. The Mn(4)-F(2) bond length is 1.82 Å. The Mn(4)-F(23) bond length is 1.85 Å. The Mn(4)-F(27) bond length is 1.84 Å. The Mn(4)-F(35) bond length is 1.81 Å. In the fifth Mn site, Mn(5) is bonded to one F(19), one F(21), one F(25), one F(26), one F(31), and one F(32) atom to form MnF6 octahedra that share a cornercorner with one Li(6)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(12)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, and an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Mn(5)-F(19) bond length is 1.87 Å. The Mn(5)-F(21) bond length is 1.89 Å. The Mn(5)-F(25) bond length is 1.86 Å. The Mn(5)-F(26) bond length is 1.83 Å. The Mn(5)-F(31) bond length is 1.84 Å. The Mn(5)-F(32) bond length is 1.80 Å. In the sixth Mn site, Mn(6) is bonded to one F(22), one F(24), one F(28), one F(29), one F(33), and one F(34) atom to form MnF6 octahedra that share a cornercorner with one Li(1)F6 octahedra, a cornercorner with one Li(3)F5 square pyramid, a cornercorner with one Li(10)F4 tetrahedra, a cornercorner with one Li(12)F4 tetrahedra, a cornercorner with one Li(7)F5 trigonal bipyramid, and an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. The Mn(6)-F(22) bond length is 1.81 Å. The Mn(6)-F(24) bond length is 1.83 Å. The Mn(6)-F(28) bond length is 1.87 Å. The Mn(6)-F(29) bond length is 1.83 Å. The Mn(6)-F(33) bond length is 1.89 Å. The Mn(6)-F(34) bond length is 1.88 Å. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(11) and one Mn(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Li(9), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Li(4) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Li(12) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(11), and one Mn(3) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Mn(2) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(10), one Li(4), and one Mn(1) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the tenth F site, F(10) is bonded in a trigonal non-coplanar geometry to one Li(12), one Li(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one Mn(3) atom. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(1) and one Mn(3) atom. In the thirteenth F site, F(13) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one Mn(1) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Li(8), and one Mn(4) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one Li(6) and one Mn(1) atom. In the sixteenth F site, F(16) is bonded in a distorted T-shaped geometry to one Li(2), one Li(7), and one Mn(3) atom. In the seventeenth F site, F(17) is bonded in a water-like geometry to one Li(3) and one Mn(2) atom. In the eighteenth F site, F(18) is bonded in a water-like geometry to one Li(5) and one Mn(3) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Mn(5) atom. In the twentieth F site, F(20) is bonded in a trigonal non-coplanar geometry to one Li(10), one Li(6), and one Mn(2) atom. In the twenty-first F site, F(21) is bonded in a 4-coordinate geometry to one Li(2), one Li(7), one Li(8), and one Mn(5) atom. In the twenty-second F site, F(22) is bonded in a water-like geometry to one Li(8) and one Mn(6) atom. In the twenty-third F site, F(23) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(7), and one Mn(4) atom. In the twenty-fourth F site, F(24) is bonded in a 3-coordinate geometry to one Li(3), one Li(9), and one Mn(6) atom. In the twenty-fifth F site, F(25) is bonded in a trigonal planar geometry to one Li(6), one Li(9), and one Mn(5) atom. In the twenty-sixth F site, F(26) is bonded in a 3-coordinate geometry to one Li(4), one Li(8), and one Mn(5) atom. In the twenty-seventh F site, F(27) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Li(7), and one Mn(4) atom. In the twenty-eighth F site, F(28) is bonded in a trigonal planar geometry to one Li(11), one Li(7), and one Mn(6) atom. In the twenty-ninth F site, F(29) is bonded in a 2-coordinate geometry to one Li(10), one Li(5), and one Mn(6) atom. In the thirtieth F site, F(30) is bonded in a trigonal planar geometry to one Li(11), one Li(9), and one Mn(2) atom. In the thirty-first F site, F(31) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(9), and one Mn(5) atom. In the thirty-second F site, F(32) is bonded in a distorted bent 150 degrees geometry to one Li(12) and one Mn(5) atom. In the thirty-third F site, F(33) is bonded in a distorted rectangular see-saw-like geometry to one Li(12), one Li(5), one Li(8), and one Mn(6) atom. In the thirty-fourth F site, F(34) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(11), one Li(9), and one Mn(6) atom. In the thirty-fifth F site, F(35) is bonded in a water-like geometry to one Li(6) and one Mn(4) atom. In the thirty-sixth F site, F(36) is bonded in a bent 150 degrees geometry to one Li(5) and one Mn(2) atom.

[CIF] data_Li2MnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.468 _cell_length_b 8.476 _cell_length_c 10.128 _cell_angle_alpha 85.246 _cell_angle_beta 85.827 _cell_angle_gamma 61.393 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnF6 _chemical_formula_sum 'Li12 Mn6 F36' _cell_volume 635.550 _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 Li Li0 1 0.474 0.855 0.456 1.0 Li Li1 1 0.376 0.687 0.964 1.0 Li Li2 1 0.334 0.623 0.530 1.0 Li Li3 1 0.992 0.715 0.769 1.0 Li Li4 1 0.984 0.294 0.229 1.0 Li Li5 1 0.813 0.195 0.746 1.0 Li Li6 1 0.640 0.329 0.036 1.0 Li Li7 1 0.111 0.543 0.050 1.0 Li Li8 1 0.547 0.128 0.553 1.0 Li Li9 1 0.048 0.354 0.565 1.0 Li Li10 1 0.726 0.992 0.274 1.0 Li Li11 1 0.357 0.049 0.061 1.0 Mn Mn12 1 0.665 0.667 0.707 1.0 Mn Mn13 1 0.004 0.995 0.497 1.0 Mn Mn14 1 0.664 0.666 0.206 1.0 Mn Mn15 1 0.997 0.001 0.000 1.0 Mn Mn16 1 0.336 0.333 0.797 1.0 Mn Mn17 1 0.332 0.335 0.296 1.0 F F18 1 0.927 0.934 0.661 1.0 F F19 1 0.926 0.925 0.156 1.0 F F20 1 0.585 0.889 0.610 1.0 F F21 1 0.761 0.740 0.829 1.0 F F22 1 0.586 0.885 0.113 1.0 F F23 1 0.729 0.765 0.334 1.0 F F24 1 0.233 0.915 0.554 1.0 F F25 1 0.886 0.584 0.617 1.0 F F26 1 0.451 0.751 0.802 1.0 F F27 1 0.230 0.915 0.056 1.0 F F28 1 0.889 0.575 0.123 1.0 F F29 1 0.447 0.749 0.299 1.0 F F30 1 0.566 0.608 0.572 1.0 F F31 1 0.080 0.768 0.938 1.0 F F32 1 0.741 0.444 0.792 1.0 F F33 1 0.583 0.576 0.077 1.0 F F34 1 0.089 0.769 0.444 1.0 F F35 1 0.751 0.449 0.300 1.0 F F36 1 0.246 0.554 0.699 1.0 F F37 1 0.923 0.219 0.568 1.0 F F38 1 0.408 0.427 0.930 1.0 F F39 1 0.251 0.547 0.199 1.0 F F40 1 0.921 0.222 0.069 1.0 F F41 1 0.418 0.404 0.428 1.0 F F42 1 0.558 0.250 0.705 1.0 F F43 1 0.116 0.424 0.884 1.0 F F44 1 0.769 0.098 0.937 1.0 F F45 1 0.551 0.243 0.199 1.0 F F46 1 0.117 0.405 0.387 1.0 F F47 1 0.774 0.066 0.438 1.0 F F48 1 0.268 0.246 0.664 1.0 F F49 1 0.414 0.122 0.893 1.0 F F50 1 0.236 0.262 0.165 1.0 F F51 1 0.426 0.109 0.387 1.0 F F52 1 0.059 0.076 0.842 1.0 F F53 1 0.066 0.079 0.341 1.0 [/CIF]

CrZnF5

C2/c

monoclinic

CrZnF5 crystallizes in the monoclinic C2/c space group. Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 36°. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent F(2) and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Cr(1) and one Zn(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Zn(1) atom.

CrZnF5 crystallizes in the monoclinic C2/c space group. Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 36°. Both Cr(1)-F(1) bond lengths are 1.97 Å. Both Cr(1)-F(2) bond lengths are 1.94 Å. Both Cr(1)-F(3) bond lengths are 1.94 Å. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent F(2) and two equivalent F(3) atoms. Both Zn(1)-F(2) bond lengths are 1.93 Å. Both Zn(1)-F(3) bond lengths are 2.07 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Cr(1) and one Zn(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one Zn(1) atom.

[CIF] data_ZnCrF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.335 _cell_length_b 5.335 _cell_length_c 7.484 _cell_angle_alpha 69.461 _cell_angle_beta 69.461 _cell_angle_gamma 73.094 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrF5 _chemical_formula_sum 'Zn2 Cr2 F10' _cell_volume 183.326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.518 0.482 0.750 1.0 Zn Zn1 1 0.482 0.518 0.250 1.0 Cr Cr2 1 0.000 0.000 0.000 1.0 Cr Cr3 1 0.000 0.000 0.500 1.0 F F4 1 0.096 0.904 0.250 1.0 F F5 1 0.904 0.096 0.750 1.0 F F6 1 0.220 0.280 0.369 1.0 F F7 1 0.720 0.780 0.131 1.0 F F8 1 0.713 0.314 0.037 1.0 F F9 1 0.686 0.287 0.463 1.0 F F10 1 0.287 0.686 0.963 1.0 F F11 1 0.314 0.713 0.537 1.0 F F12 1 0.280 0.220 0.869 1.0 F F13 1 0.780 0.720 0.631 1.0 [/CIF]

BaDyFe4O7

F-43m

cubic

BaDyFe4O7 crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Dy(1)O6 octahedra. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra and faces with four equivalent Ba(1)O12 cuboctahedra. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Dy(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Dy(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms.

BaDyFe4O7 crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Dy(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.22 Å. Dy(1) is bonded to six equivalent O(1) atoms to form DyO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra and faces with four equivalent Ba(1)O12 cuboctahedra. All Dy(1)-O(1) bond lengths are 2.26 Å. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Dy(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(1)-O(2) bond length is 2.02 Å. All Fe(1)-O(1) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Dy(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms.

[CIF] data_BaDyFe4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.430 _cell_length_b 6.430 _cell_length_c 6.430 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaDyFe4O7 _chemical_formula_sum 'Ba1 Dy1 Fe4 O7' _cell_volume 188.011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.750 1.0 Dy Dy1 1 0.000 0.000 0.000 1.0 Fe Fe2 1 0.378 0.378 0.865 1.0 Fe Fe3 1 0.378 0.865 0.378 1.0 Fe Fe4 1 0.865 0.378 0.378 1.0 Fe Fe5 1 0.378 0.378 0.378 1.0 O O6 1 0.752 0.752 0.248 1.0 O O7 1 0.248 0.752 0.248 1.0 O O8 1 0.752 0.248 0.248 1.0 O O9 1 0.248 0.248 0.752 1.0 O O10 1 0.752 0.248 0.752 1.0 O O11 1 0.248 0.752 0.752 1.0 O O12 1 0.250 0.250 0.250 1.0 [/CIF]

TbRuB2

Pnma

orthorhombic

TbRuB2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 9-coordinate geometry to one Ru(1) and eight equivalent B(1) atoms. Ru(1) is bonded in a 7-coordinate geometry to one Tb(1) and six equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to four equivalent Tb(1), three equivalent Ru(1), and two equivalent B(1) atoms.

TbRuB2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 9-coordinate geometry to one Ru(1) and eight equivalent B(1) atoms. The Tb(1)-Ru(1) bond length is 2.92 Å. There are a spread of Tb(1)-B(1) bond distances ranging from 2.64-2.97 Å. Ru(1) is bonded in a 7-coordinate geometry to one Tb(1) and six equivalent B(1) atoms. There are a spread of Ru(1)-B(1) bond distances ranging from 2.23-2.29 Å. B(1) is bonded in a 9-coordinate geometry to four equivalent Tb(1), three equivalent Ru(1), and two equivalent B(1) atoms. There is one shorter (1.76 Å) and one longer (1.85 Å) B(1)-B(1) bond length.

[CIF] data_TbB2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.320 _cell_length_b 5.906 _cell_length_c 6.364 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbB2Ru _chemical_formula_sum 'Tb4 B8 Ru4' _cell_volume 199.981 _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 Tb Tb0 1 0.250 0.009 0.337 1.0 Tb Tb1 1 0.250 0.509 0.163 1.0 Tb Tb2 1 0.750 0.991 0.663 1.0 Tb Tb3 1 0.750 0.491 0.837 1.0 B B4 1 0.085 0.370 0.540 1.0 B B5 1 0.415 0.870 0.960 1.0 B B6 1 0.585 0.630 0.460 1.0 B B7 1 0.915 0.130 0.040 1.0 B B8 1 0.915 0.630 0.460 1.0 B B9 1 0.585 0.130 0.040 1.0 B B10 1 0.415 0.370 0.540 1.0 B B11 1 0.085 0.870 0.960 1.0 Ru Ru12 1 0.250 0.182 0.818 1.0 Ru Ru13 1 0.250 0.682 0.682 1.0 Ru Ru14 1 0.750 0.818 0.182 1.0 Ru Ru15 1 0.750 0.318 0.318 1.0 [/CIF]

Ca2MnRuO6

P2_1/c

monoclinic

Ca2MnRuO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa3MnRu trigonal bipyramids that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with six equivalent O(1)Ca3MnRu trigonal bipyramids, edges with three equivalent O(3)Ca2MnRu tetrahedra, and an edgeedge with one O(1)Ca3MnRu trigonal bipyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa2MnRu tetrahedra that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with four equivalent O(1)Ca3MnRu trigonal bipyramids, and edges with three equivalent O(1)Ca3MnRu trigonal bipyramids.

Ca2MnRuO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. There is one shorter (2.35 Å) and one longer (2.42 Å) Ca(1)-O(3) bond length. There are a spread of Ca(1)-O(1) bond distances ranging from 2.38-2.65 Å. There are a spread of Ca(1)-O(2) bond distances ranging from 2.35-2.69 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Both Mn(1)-O(1) bond lengths are 2.12 Å. Both Mn(1)-O(2) bond lengths are 2.12 Å. Both Mn(1)-O(3) bond lengths are 1.93 Å. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. Both Ru(1)-O(1) bond lengths are 1.97 Å. Both Ru(1)-O(2) bond lengths are 1.97 Å. Both Ru(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 three equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa3MnRu trigonal bipyramids that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with six equivalent O(1)Ca3MnRu trigonal bipyramids, edges with three equivalent O(3)Ca2MnRu tetrahedra, and an edgeedge with one O(1)Ca3MnRu trigonal bipyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Ru(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Mn(1), and one Ru(1) atom to form distorted OCa2MnRu tetrahedra that share corners with four equivalent O(3)Ca2MnRu tetrahedra, corners with four equivalent O(1)Ca3MnRu trigonal bipyramids, and edges with three equivalent O(1)Ca3MnRu trigonal bipyramids.

[CIF] data_Ca2MnRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.674 _cell_length_b 5.514 _cell_length_c 9.279 _cell_angle_alpha 54.307 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnRuO6 _chemical_formula_sum 'Ca4 Mn2 Ru2 O12' _cell_volume 235.788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.444 0.262 0.749 1.0 Ca Ca1 1 0.944 0.738 0.751 1.0 Ca Ca2 1 0.556 0.738 0.251 1.0 Ca Ca3 1 0.056 0.262 0.249 1.0 Mn Mn4 1 0.000 0.000 0.000 1.0 Mn Mn5 1 0.500 0.000 0.500 1.0 Ru Ru6 1 0.000 0.500 0.500 1.0 Ru Ru7 1 0.500 0.500 0.000 1.0 O O8 1 0.713 0.644 0.548 1.0 O O9 1 0.213 0.356 0.952 1.0 O O10 1 0.305 0.742 0.048 1.0 O O11 1 0.805 0.258 0.452 1.0 O O12 1 0.287 0.356 0.452 1.0 O O13 1 0.787 0.644 0.048 1.0 O O14 1 0.695 0.258 0.952 1.0 O O15 1 0.195 0.742 0.548 1.0 O O16 1 0.030 0.152 0.753 1.0 O O17 1 0.530 0.848 0.747 1.0 O O18 1 0.970 0.848 0.247 1.0 O O19 1 0.470 0.152 0.253 1.0 [/CIF]

NbVN2

R-3m

trigonal

NbVN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent V(1)N6 octahedra, edges with six equivalent Nb(1)N6 octahedra, and edges with six equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. V(1) is bonded to six equivalent N(1) atoms to form VN6 octahedra that share corners with six equivalent Nb(1)N6 octahedra, edges with six equivalent Nb(1)N6 octahedra, and edges with six equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. N(1) is bonded to three equivalent Nb(1) and three equivalent V(1) atoms to form a mixture of edge and corner-sharing NNb3V3 octahedra. The corner-sharing octahedra are not tilted.

NbVN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent N(1) atoms to form NbN6 octahedra that share corners with six equivalent V(1)N6 octahedra, edges with six equivalent Nb(1)N6 octahedra, and edges with six equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb(1)-N(1) bond lengths are 2.21 Å. V(1) is bonded to six equivalent N(1) atoms to form VN6 octahedra that share corners with six equivalent Nb(1)N6 octahedra, edges with six equivalent Nb(1)N6 octahedra, and edges with six equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V(1)-N(1) bond lengths are 2.09 Å. N(1) is bonded to three equivalent Nb(1) and three equivalent V(1) atoms to form a mixture of edge and corner-sharing NNb3V3 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_NbVN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.255 _cell_length_b 5.255 _cell_length_c 5.255 _cell_angle_alpha 33.713 _cell_angle_beta 33.713 _cell_angle_gamma 33.713 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVN2 _chemical_formula_sum 'Nb1 V1 N2' _cell_volume 39.820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.000 0.000 1.0 V V1 1 0.500 0.500 0.500 1.0 N N2 1 0.243 0.243 0.243 1.0 N N3 1 0.757 0.757 0.757 1.0 [/CIF]

TlSmS2O9

P2_1/c

monoclinic

TlSmS2O9 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 7440-28-0 atoms inside a SmS2O9 framework. In the SmS2O9 framework, Sm(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one Sm(1) atom. In the second O site, O(6) is bonded in a distorted water-like geometry to one Sm(1) and one S(1) atom. In the third O site, O(7) is bonded in a distorted water-like geometry to one Sm(1) and one S(1) atom. In the fourth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one S(1) atom. In the fifth O site, O(1) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Sm(1) and one S(1) atom. In the eighth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one S(2) atom. In the ninth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one S(2) atom.

TlSmS2O9 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 7440-28-0 atoms inside a SmS2O9 framework. In the SmS2O9 framework, Sm(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Sm(1)-O(2) bond length is 2.47 Å. The Sm(1)-O(3) bond length is 2.42 Å. The Sm(1)-O(4) bond length is 2.43 Å. The Sm(1)-O(5) bond length is 2.41 Å. The Sm(1)-O(6) bond length is 2.48 Å. The Sm(1)-O(7) bond length is 2.47 Å. The Sm(1)-O(8) bond length is 2.43 Å. The Sm(1)-O(9) bond length is 2.42 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. The S(1)-O(2) bond length is 1.48 Å. The S(1)-O(6) bond length is 1.50 Å. The S(1)-O(7) bond length is 1.49 Å. The S(1)-O(8) bond length is 1.49 Å. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(9) atom. The S(2)-O(1) bond length is 1.49 Å. The S(2)-O(3) bond length is 1.49 Å. The S(2)-O(4) bond length is 1.50 Å. The S(2)-O(9) bond length is 1.49 Å. There are nine inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one Sm(1) atom. In the second O site, O(6) is bonded in a distorted water-like geometry to one Sm(1) and one S(1) atom. In the third O site, O(7) is bonded in a distorted water-like geometry to one Sm(1) and one S(1) atom. In the fourth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one S(1) atom. In the fifth O site, O(1) is bonded in a single-bond geometry to one S(2) atom. In the sixth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one S(2) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Sm(1) and one S(1) atom. In the eighth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one S(2) atom. In the ninth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one S(2) atom.

[CIF] data_SmTlS2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.638 _cell_length_b 10.867 _cell_length_c 10.281 _cell_angle_alpha 120.684 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTlS2O9 _chemical_formula_sum 'Sm4 Tl4 S8 O36' _cell_volume 829.980 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.366 0.969 0.720 1.0 Sm Sm1 1 0.634 0.031 0.280 1.0 Sm Sm2 1 0.866 0.531 0.780 1.0 Sm Sm3 1 0.134 0.469 0.220 1.0 Tl Tl4 1 0.339 0.683 0.953 1.0 Tl Tl5 1 0.661 0.317 0.047 1.0 Tl Tl6 1 0.839 0.817 0.547 1.0 Tl Tl7 1 0.161 0.183 0.453 1.0 S S8 1 0.126 0.312 0.872 1.0 S S9 1 0.874 0.688 0.128 1.0 S S10 1 0.626 0.188 0.628 1.0 S S11 1 0.374 0.812 0.372 1.0 S S12 1 0.199 0.609 0.595 1.0 S S13 1 0.801 0.391 0.405 1.0 S S14 1 0.699 0.891 0.905 1.0 S S15 1 0.301 0.109 0.095 1.0 O O16 1 0.785 0.027 0.994 1.0 O O17 1 0.215 0.973 0.006 1.0 O O18 1 0.285 0.473 0.506 1.0 O O19 1 0.715 0.527 0.494 1.0 O O20 1 0.194 0.169 0.768 1.0 O O21 1 0.806 0.831 0.232 1.0 O O22 1 0.694 0.331 0.732 1.0 O O23 1 0.306 0.669 0.268 1.0 O O24 1 0.306 0.733 0.676 1.0 O O25 1 0.694 0.267 0.324 1.0 O O26 1 0.806 0.767 0.824 1.0 O O27 1 0.194 0.233 0.176 1.0 O O28 1 0.402 0.131 0.990 1.0 O O29 1 0.598 0.869 0.010 1.0 O O30 1 0.902 0.369 0.510 1.0 O O31 1 0.098 0.631 0.490 1.0 O O32 1 0.102 0.938 0.772 1.0 O O33 1 0.898 0.062 0.228 1.0 O O34 1 0.602 0.562 0.728 1.0 O O35 1 0.398 0.438 0.272 1.0 O O36 1 0.248 0.413 0.975 1.0 O O37 1 0.751 0.587 0.025 1.0 O O38 1 0.749 0.087 0.525 1.0 O O39 1 0.252 0.913 0.475 1.0 O O40 1 0.008 0.307 0.975 1.0 O O41 1 0.992 0.693 0.025 1.0 O O42 1 0.508 0.193 0.525 1.0 O O43 1 0.492 0.807 0.475 1.0 O O44 1 0.056 0.366 0.778 1.0 O O45 1 0.944 0.634 0.222 1.0 O O46 1 0.556 0.134 0.722 1.0 O O47 1 0.444 0.866 0.278 1.0 O O48 1 0.605 0.899 0.788 1.0 O O49 1 0.395 0.101 0.212 1.0 O O50 1 0.105 0.601 0.712 1.0 O O51 1 0.895 0.399 0.288 1.0 [/CIF]

NdZn11

C2/m

monoclinic

NdZn11 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 18-coordinate geometry to two equivalent Zn(3), four equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(7), and four equivalent Zn(8) atoms. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Nd(1), one Zn(1), one Zn(3), one Zn(4), one Zn(6), two equivalent Zn(2), two equivalent Zn(7), and two equivalent Zn(8) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra. In the second Zn site, Zn(2) is bonded to two equivalent Nd(1), one Zn(2), one Zn(3), one Zn(4), one Zn(5), two equivalent Zn(1), two equivalent Zn(7), and two equivalent Zn(8) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra. In the third Zn site, Zn(3) is bonded in a 14-coordinate geometry to two equivalent Nd(1), one Zn(5), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the fourth Zn site, Zn(4) is bonded in a 10-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the fifth Zn site, Zn(5) is bonded in a 10-coordinate geometry to two equivalent Zn(3), four equivalent Zn(2), and four equivalent Zn(7) atoms. In the sixth Zn site, Zn(6) is bonded in a 10-coordinate geometry to two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(8) atoms. In the seventh Zn site, Zn(7) is bonded to two equivalent Nd(1), one Zn(3), one Zn(4), one Zn(5), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(7) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra. In the eighth Zn site, Zn(8) is bonded to two equivalent Nd(1), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(8) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra.

NdZn11 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 18-coordinate geometry to two equivalent Zn(3), four equivalent Zn(1), four equivalent Zn(2), four equivalent Zn(7), and four equivalent Zn(8) atoms. Both Nd(1)-Zn(3) bond lengths are 3.38 Å. There are two shorter (3.24 Å) and two longer (3.37 Å) Nd(1)-Zn(1) bond lengths. There are two shorter (3.24 Å) and two longer (3.36 Å) Nd(1)-Zn(2) bond lengths. There are two shorter (3.24 Å) and two longer (3.37 Å) Nd(1)-Zn(7) bond lengths. There are two shorter (3.23 Å) and two longer (3.36 Å) Nd(1)-Zn(8) bond lengths. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Nd(1), one Zn(1), one Zn(3), one Zn(4), one Zn(6), two equivalent Zn(2), two equivalent Zn(7), and two equivalent Zn(8) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra. The Zn(1)-Zn(1) bond length is 2.85 Å. The Zn(1)-Zn(3) bond length is 2.84 Å. The Zn(1)-Zn(4) bond length is 2.57 Å. The Zn(1)-Zn(6) bond length is 2.59 Å. There is one shorter (2.56 Å) and one longer (2.58 Å) Zn(1)-Zn(2) bond length. There is one shorter (2.62 Å) and one longer (2.66 Å) Zn(1)-Zn(7) bond length. There is one shorter (2.63 Å) and one longer (2.94 Å) Zn(1)-Zn(8) bond length. In the second Zn site, Zn(2) is bonded to two equivalent Nd(1), one Zn(2), one Zn(3), one Zn(4), one Zn(5), two equivalent Zn(1), two equivalent Zn(7), and two equivalent Zn(8) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra. The Zn(2)-Zn(2) bond length is 2.86 Å. The Zn(2)-Zn(3) bond length is 2.84 Å. The Zn(2)-Zn(4) bond length is 2.57 Å. The Zn(2)-Zn(5) bond length is 2.59 Å. There is one shorter (2.62 Å) and one longer (2.94 Å) Zn(2)-Zn(7) bond length. There is one shorter (2.63 Å) and one longer (2.66 Å) Zn(2)-Zn(8) bond length. In the third Zn site, Zn(3) is bonded in a 14-coordinate geometry to two equivalent Nd(1), one Zn(5), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), two equivalent Zn(7), and two equivalent Zn(8) atoms. The Zn(3)-Zn(5) bond length is 2.76 Å. The Zn(3)-Zn(6) bond length is 2.75 Å. Both Zn(3)-Zn(4) bond lengths are 2.76 Å. Both Zn(3)-Zn(7) bond lengths are 2.85 Å. Both Zn(3)-Zn(8) bond lengths are 2.83 Å. In the fourth Zn site, Zn(4) is bonded in a 10-coordinate geometry to two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(7), and two equivalent Zn(8) atoms. Both Zn(4)-Zn(7) bond lengths are 2.59 Å. Both Zn(4)-Zn(8) bond lengths are 2.59 Å. In the fifth Zn site, Zn(5) is bonded in a 10-coordinate geometry to two equivalent Zn(3), four equivalent Zn(2), and four equivalent Zn(7) atoms. All Zn(5)-Zn(7) bond lengths are 2.57 Å. In the sixth Zn site, Zn(6) is bonded in a 10-coordinate geometry to two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(8) atoms. All Zn(6)-Zn(8) bond lengths are 2.57 Å. In the seventh Zn site, Zn(7) is bonded to two equivalent Nd(1), one Zn(3), one Zn(4), one Zn(5), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(7) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra. The Zn(7)-Zn(8) bond length is 2.86 Å. There is one shorter (2.56 Å) and one longer (2.58 Å) Zn(7)-Zn(7) bond length. In the eighth Zn site, Zn(8) is bonded to two equivalent Nd(1), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(2), and two equivalent Zn(8) atoms to form a mixture of distorted edge, corner, and face-sharing ZnNd2Zn10 cuboctahedra. There is one shorter (2.56 Å) and one longer (2.58 Å) Zn(8)-Zn(8) bond length.

[CIF] data_NdZn11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.754 _cell_length_b 8.151 _cell_length_c 8.151 _cell_angle_alpha 80.216 _cell_angle_beta 65.598 _cell_angle_gamma 65.598 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdZn11 _chemical_formula_sum 'Nd2 Zn22' _cell_volume 372.172 _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 Nd Nd0 1 0.625 0.750 0.250 1.0 Nd Nd1 1 0.375 0.250 0.750 1.0 Zn Zn2 1 0.555 0.578 0.667 1.0 Zn Zn3 1 0.800 0.922 0.834 1.0 Zn Zn4 1 0.874 0.250 0.750 1.0 Zn Zn5 1 0.126 0.750 0.250 1.0 Zn Zn6 1 0.000 0.500 0.500 1.0 Zn Zn7 1 0.000 0.000 0.500 1.0 Zn Zn8 1 0.500 0.500 0.000 1.0 Zn Zn9 1 0.000 0.000 0.000 1.0 Zn Zn10 1 0.800 0.334 0.422 1.0 Zn Zn11 1 0.722 0.078 0.334 1.0 Zn Zn12 1 0.133 0.423 0.167 1.0 Zn Zn13 1 0.555 0.167 0.078 1.0 Zn Zn14 1 0.867 0.333 0.077 1.0 Zn Zn15 1 0.278 0.166 0.422 1.0 Zn Zn16 1 0.200 0.078 0.166 1.0 Zn Zn17 1 0.445 0.422 0.333 1.0 Zn Zn18 1 0.200 0.666 0.578 1.0 Zn Zn19 1 0.278 0.922 0.666 1.0 Zn Zn20 1 0.867 0.577 0.833 1.0 Zn Zn21 1 0.445 0.833 0.922 1.0 Zn Zn22 1 0.133 0.667 0.923 1.0 Zn Zn23 1 0.722 0.834 0.578 1.0 [/CIF]

CaWMnO6Sn

F-43m

cubic

CaWMnO6Sn crystallizes in the cubic F-43m space group. The structure consists of four 7440-31-5 atoms inside a CaWMnO6 framework. In the CaWMnO6 framework, 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 four equivalent W(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Ca(1), one W(1), and one Mn(1) atom.

CaWMnO6Sn crystallizes in the cubic F-43m space group. The structure consists of four 7440-31-5 atoms inside a CaWMnO6 framework. In the CaWMnO6 framework, 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 four equivalent W(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.87 Å. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All W(1)-O(1) bond lengths are 1.94 Å. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mn(1)-O(1) bond lengths are 2.12 Å. O(1) is bonded in a distorted linear geometry to two equivalent Ca(1), one W(1), and one Mn(1) atom.

[CIF] data_CaMnSnWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.738 _cell_length_b 5.738 _cell_length_c 5.738 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnSnWO6 _chemical_formula_sum 'Ca1 Mn1 Sn1 W1 O6' _cell_volume 133.576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.250 0.250 0.250 1.0 Mn Mn1 1 0.000 0.000 0.000 1.0 Sn Sn2 1 0.750 0.750 0.750 1.0 W W3 1 0.500 0.500 0.500 1.0 O O4 1 0.739 0.261 0.261 1.0 O O5 1 0.261 0.739 0.739 1.0 O O6 1 0.739 0.261 0.739 1.0 O O7 1 0.261 0.739 0.261 1.0 O O8 1 0.739 0.739 0.261 1.0 O O9 1 0.261 0.261 0.739 1.0 [/CIF]

MgSb

Cm

monoclinic

MgSb crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Sb(2), two equivalent Sb(1), and two equivalent Sb(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Sb(3), two equivalent Sb(1), and two equivalent Sb(2) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Sb(1), two equivalent Sb(3), and three equivalent Sb(2) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Mg(3), two equivalent Mg(1), and two equivalent Mg(2) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Mg(2), and three equivalent Mg(3) atoms. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Mg(3) atoms.

MgSb crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Sb(2), two equivalent Sb(1), and two equivalent Sb(3) atoms. The Mg(1)-Sb(2) bond length is 2.84 Å. Both Mg(1)-Sb(1) bond lengths are 3.02 Å. Both Mg(1)-Sb(3) bond lengths are 3.03 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Sb(3), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Mg(2)-Sb(3) bond length is 3.04 Å. Both Mg(2)-Sb(1) bond lengths are 3.12 Å. Both Mg(2)-Sb(2) bond lengths are 3.01 Å. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Sb(1), two equivalent Sb(3), and three equivalent Sb(2) atoms. The Mg(3)-Sb(1) bond length is 3.39 Å. Both Mg(3)-Sb(3) bond lengths are 3.22 Å. There are two shorter (3.23 Å) and one longer (3.42 Å) Mg(3)-Sb(2) bond length. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Mg(3), two equivalent Mg(1), and two equivalent Mg(2) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Mg(2), and three equivalent Mg(3) atoms. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Mg(3) atoms.

[CIF] data_MgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.357 _cell_length_b 6.357 _cell_length_c 7.831 _cell_angle_alpha 73.599 _cell_angle_beta 73.599 _cell_angle_gamma 30.705 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb _chemical_formula_sum 'Mg3 Sb3' _cell_volume 154.509 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.613 0.613 0.265 1.0 Mg Mg1 1 0.336 0.336 0.322 1.0 Mg Mg2 1 0.935 0.935 0.648 1.0 Sb Sb3 1 0.010 0.010 0.031 1.0 Sb Sb4 1 0.668 0.668 0.593 1.0 Sb Sb5 1 0.272 0.272 0.975 1.0 [/CIF]

CoGe

C2/m

monoclinic

CoGe crystallizes in the monoclinic C2/m space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to two equivalent Co(2) and two equivalent Ge(2) atoms. In the second Co site, Co(2) is bonded to two equivalent Co(1), two equivalent Ge(1), and two equivalent Ge(2) atoms to form distorted corner-sharing CoCo2Ge4 octahedra. The corner-sharing octahedra are not tilted. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to two equivalent Ge(1) and four equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Co(2), two equivalent Co(3), and two equivalent Ge(2) atoms. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Co(1), one Co(2), four equivalent Co(3), and two equivalent Ge(1) atoms.

CoGe crystallizes in the monoclinic C2/m space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to two equivalent Co(2) and two equivalent Ge(2) atoms. Both Co(1)-Co(2) bond lengths are 2.21 Å. Both Co(1)-Ge(2) bond lengths are 2.42 Å. In the second Co site, Co(2) is bonded to two equivalent Co(1), two equivalent Ge(1), and two equivalent Ge(2) atoms to form distorted corner-sharing CoCo2Ge4 octahedra. The corner-sharing octahedra are not tilted. Both Co(2)-Ge(1) bond lengths are 2.28 Å. Both Co(2)-Ge(2) bond lengths are 2.35 Å. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to two equivalent Ge(1) and four equivalent Ge(2) atoms. Both Co(3)-Ge(1) bond lengths are 2.34 Å. There are two shorter (2.86 Å) and two longer (2.89 Å) Co(3)-Ge(2) bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Co(2), two equivalent Co(3), and two equivalent Ge(2) atoms. Both Ge(1)-Ge(2) bond lengths are 2.56 Å. In the second Ge site, Ge(2) is bonded in a 8-coordinate geometry to one Co(1), one Co(2), four equivalent Co(3), and two equivalent Ge(1) atoms.

[CIF] data_CoGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.412 _cell_length_b 5.892 _cell_length_c 5.892 _cell_angle_alpha 77.413 _cell_angle_beta 113.185 _cell_angle_gamma 113.185 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoGe _chemical_formula_sum 'Co4 Ge4' _cell_volume 129.051 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.000 0.000 0.000 1.0 Co Co1 1 0.500 0.000 0.000 1.0 Co Co2 1 0.500 0.500 0.000 1.0 Co Co3 1 0.500 0.000 0.500 1.0 Ge Ge4 1 0.500 0.309 0.691 1.0 Ge Ge5 1 0.500 0.691 0.309 1.0 Ge Ge6 1 0.013 0.267 0.267 1.0 Ge Ge7 1 0.987 0.733 0.733 1.0 [/CIF]

Fe6O11F

Amm2

orthorhombic

Fe6O11F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra, an edgeedge with one Fe(1)O5F octahedra, and an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with eight equivalent Fe(3)O6 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(4)O5F octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(2), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms.

Fe6O11F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra, an edgeedge with one Fe(1)O5F octahedra, and an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(5) bond length is 1.94 Å. Both Fe(1)-O(3) bond lengths are 1.99 Å. The Fe(1)-F(1) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with eight equivalent Fe(3)O6 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both Fe(2)-O(1) bond lengths are 1.91 Å. Both Fe(2)-O(4) bond lengths are 2.00 Å. Both Fe(2)-O(5) bond lengths are 1.93 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O5F octahedra, corners with four equivalent Fe(2)O6 octahedra, an edgeedge with one Fe(4)O5F octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(3)-O(1) bond length is 2.04 Å. The Fe(3)-O(5) bond length is 2.06 Å. Both Fe(3)-O(3) bond lengths are 1.95 Å. Both Fe(3)-O(4) bond lengths are 1.93 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), four equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(4)-O(2) bond length is 1.99 Å. All Fe(4)-O(3) bond lengths are 1.95 Å. The Fe(4)-F(1) bond length is 2.10 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. F(1) is bonded in a distorted trigonal planar geometry to one Fe(4) and two equivalent Fe(1) atoms.

[CIF] data_Fe6O11F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.621 _cell_length_b 4.621 _cell_length_c 8.986 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.403 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe6O11F _chemical_formula_sum 'Fe6 O11 F1' _cell_volume 191.790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.993 0.007 0.827 1.0 Fe Fe1 1 0.997 0.003 0.500 1.0 Fe Fe2 1 0.993 0.007 0.173 1.0 Fe Fe3 1 0.497 0.503 0.666 1.0 Fe Fe4 1 0.520 0.480 0.000 1.0 Fe Fe5 1 0.497 0.503 0.334 1.0 O O6 1 0.805 0.195 0.659 1.0 O O7 1 0.805 0.195 0.341 1.0 O O8 1 0.820 0.180 0.000 1.0 O O9 1 0.310 0.306 0.833 1.0 O O10 1 0.305 0.314 0.500 1.0 O O11 1 0.310 0.306 0.167 1.0 O O12 1 0.694 0.690 0.833 1.0 O O13 1 0.686 0.695 0.500 1.0 O O14 1 0.694 0.690 0.167 1.0 O O15 1 0.186 0.814 0.663 1.0 O O16 1 0.186 0.814 0.337 1.0 F F17 1 0.202 0.798 0.000 1.0 [/CIF]

Ba(C1O3)2

P2_1/c

monoclinic

Ba(C1O3)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. 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(3) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one O(4) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one C(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one O(6) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one C(2) atom.

Ba(C1O3)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.69 Å. The Ba(1)-O(5) bond length is 2.70 Å. There is one shorter (2.70 Å) and one longer (2.87 Å) Ba(1)-O(1) bond length. There is one shorter (2.72 Å) and one longer (3.01 Å) Ba(1)-O(3) bond length. There is one shorter (3.39 Å) and one longer (3.43 Å) Ba(1)-O(4) 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(3) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(5) atom. The C(2)-O(2) bond length is 1.26 Å. The C(2)-O(5) bond length is 1.27 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one O(4) atom. The O(6)-O(4) bond length is 1.24 Å. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one C(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one O(6) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one C(2) atom.

[CIF] data_Ba(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.724 _cell_length_b 7.097 _cell_length_c 7.987 _cell_angle_alpha 80.618 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CO3)2 _chemical_formula_sum 'Ba4 C8 O24' _cell_volume 599.718 _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 Ba Ba0 1 0.514 0.731 0.682 1.0 Ba Ba1 1 0.486 0.269 0.318 1.0 Ba Ba2 1 0.014 0.769 0.318 1.0 Ba Ba3 1 0.986 0.231 0.682 1.0 C C4 1 0.749 0.985 0.446 1.0 C C5 1 0.251 0.015 0.554 1.0 C C6 1 0.249 0.515 0.554 1.0 C C7 1 0.751 0.485 0.446 1.0 C C8 1 0.702 0.916 0.280 1.0 C C9 1 0.298 0.084 0.720 1.0 C C10 1 0.202 0.584 0.720 1.0 C C11 1 0.798 0.416 0.280 1.0 O O12 1 0.866 0.998 0.469 1.0 O O13 1 0.134 0.002 0.531 1.0 O O14 1 0.366 0.502 0.531 1.0 O O15 1 0.634 0.498 0.469 1.0 O O16 1 0.781 0.839 0.196 1.0 O O17 1 0.219 0.161 0.804 1.0 O O18 1 0.281 0.661 0.804 1.0 O O19 1 0.719 0.339 0.196 1.0 O O20 1 0.834 0.525 0.549 1.0 O O21 1 0.166 0.475 0.451 1.0 O O22 1 0.334 0.975 0.451 1.0 O O23 1 0.666 0.025 0.549 1.0 O O24 1 0.427 0.710 0.098 1.0 O O25 1 0.573 0.290 0.902 1.0 O O26 1 0.927 0.790 0.902 1.0 O O27 1 0.073 0.210 0.098 1.0 O O28 1 0.587 0.942 0.247 1.0 O O29 1 0.413 0.058 0.753 1.0 O O30 1 0.087 0.558 0.753 1.0 O O31 1 0.913 0.442 0.247 1.0 O O32 1 0.323 0.766 0.138 1.0 O O33 1 0.677 0.234 0.862 1.0 O O34 1 0.823 0.734 0.862 1.0 O O35 1 0.177 0.266 0.138 1.0 [/CIF]

Li2FeIn(P2O7)2

P1

triclinic

Li2FeIn(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(11), one O(13), one O(2), and one O(7) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(1), one O(12), one O(14), and one O(8) atom. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(4), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In(1) is bonded to one O(12), one O(13), one O(2), one O(3), one O(8), and one O(9) atom to form InO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-54°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth P site, P(4) is bonded to one O(14), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one In(1), and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one In(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one In(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one In(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(4) atom.

Li2FeIn(P2O7)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(11), one O(13), one O(2), and one O(7) atom. The Li(1)-O(11) bond length is 2.06 Å. The Li(1)-O(13) bond length is 2.03 Å. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(7) bond length is 1.95 Å. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(1), one O(12), one O(14), and one O(8) atom. The Li(2)-O(1) bond length is 1.93 Å. The Li(2)-O(12) bond length is 2.03 Å. The Li(2)-O(14) bond length is 1.99 Å. The Li(2)-O(8) bond length is 1.95 Å. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(4), and one O(7) atom to form FeO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.07 Å. The Fe(1)-O(10) bond length is 1.96 Å. The Fe(1)-O(11) bond length is 1.97 Å. The Fe(1)-O(14) bond length is 2.03 Å. The Fe(1)-O(4) bond length is 1.94 Å. The Fe(1)-O(7) bond length is 2.07 Å. In(1) is bonded to one O(12), one O(13), one O(2), one O(3), one O(8), and one O(9) atom to form InO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The In(1)-O(12) bond length is 2.13 Å. The In(1)-O(13) bond length is 2.16 Å. The In(1)-O(2) bond length is 2.19 Å. The In(1)-O(3) bond length is 2.11 Å. The In(1)-O(8) bond length is 2.17 Å. The In(1)-O(9) bond length is 2.11 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-54°. The P(1)-O(11) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.60 Å. The P(1)-O(9) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(10), one O(12), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-47°. The P(2)-O(10) bond length is 1.50 Å. The P(2)-O(12) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.61 Å. In the third P site, P(3) is bonded to one O(1), one O(13), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one In(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. The P(3)-O(1) bond length is 1.52 Å. The P(3)-O(13) bond length is 1.52 Å. The P(3)-O(5) bond length is 1.60 Å. The P(3)-O(7) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(14), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(2) bond length is 1.52 Å. The P(4)-O(6) bond length is 1.60 Å. The P(4)-O(8) bond length is 1.52 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one In(1), and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one In(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one In(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one In(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(4) atom.

[CIF] data_Li2InFe(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.867 _cell_length_b 7.011 _cell_length_c 8.270 _cell_angle_alpha 90.302 _cell_angle_beta 90.194 _cell_angle_gamma 109.624 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InFe(P2O7)2 _chemical_formula_sum 'Li2 In1 Fe1 P4 O14' _cell_volume 265.836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.284 0.770 0.985 1.0 In In1 1 0.721 0.238 0.485 1.0 Li Li2 1 0.315 0.828 0.341 1.0 Li Li3 1 0.678 0.161 0.848 1.0 O O4 1 0.695 0.980 0.020 1.0 O O5 1 0.293 0.005 0.522 1.0 O O6 1 0.136 0.435 0.418 1.0 O O7 1 0.892 0.596 0.928 1.0 O O8 1 0.086 0.259 0.143 1.0 O O9 1 0.889 0.738 0.647 1.0 O O10 1 0.116 0.908 0.162 1.0 O O11 1 0.903 0.099 0.673 1.0 O O12 1 0.564 0.368 0.293 1.0 O O13 1 0.433 0.634 0.816 1.0 O O14 1 0.363 0.623 0.173 1.0 O O15 1 0.630 0.376 0.699 1.0 O O16 1 0.742 1.000 0.324 1.0 O O17 1 0.262 0.984 0.827 1.0 P P18 1 0.297 0.425 0.263 1.0 P P19 1 0.702 0.582 0.780 1.0 P P20 1 0.902 0.023 0.163 1.0 P P21 1 0.096 0.968 0.668 1.0 [/CIF]

Sc2Mn3Si

P6_3/mmc

hexagonal

Sc2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), nine equivalent Mn(1), and three equivalent Si(1) atoms. Mn(1) is bonded to six equivalent Sc(1), four equivalent Mn(1), and two equivalent Si(1) atoms to form distorted MnSc6Mn4Si2 cuboctahedra that share corners with four equivalent Si(1)Sc6Mn6 cuboctahedra, corners with fourteen equivalent Mn(1)Sc6Mn4Si2 cuboctahedra, edges with six equivalent Mn(1)Sc6Mn4Si2 cuboctahedra, faces with six equivalent Si(1)Sc6Mn6 cuboctahedra, and faces with twelve equivalent Mn(1)Sc6Mn4Si2 cuboctahedra. Si(1) is bonded to six equivalent Sc(1) and six equivalent Mn(1) atoms to form SiSc6Mn6 cuboctahedra that share corners with twelve equivalent Mn(1)Sc6Mn4Si2 cuboctahedra, edges with six equivalent Si(1)Sc6Mn6 cuboctahedra, faces with two equivalent Si(1)Sc6Mn6 cuboctahedra, and faces with eighteen equivalent Mn(1)Sc6Mn4Si2 cuboctahedra.

Sc2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), nine equivalent Mn(1), and three equivalent Si(1) atoms. There is one shorter (2.97 Å) and three longer (3.02 Å) Sc(1)-Sc(1) bond lengths. There are six shorter (2.86 Å) and three longer (2.88 Å) Sc(1)-Mn(1) bond lengths. All Sc(1)-Si(1) bond lengths are 2.87 Å. Mn(1) is bonded to six equivalent Sc(1), four equivalent Mn(1), and two equivalent Si(1) atoms to form distorted MnSc6Mn4Si2 cuboctahedra that share corners with four equivalent Si(1)Sc6Mn6 cuboctahedra, corners with fourteen equivalent Mn(1)Sc6Mn4Si2 cuboctahedra, edges with six equivalent Mn(1)Sc6Mn4Si2 cuboctahedra, faces with six equivalent Si(1)Sc6Mn6 cuboctahedra, and faces with twelve equivalent Mn(1)Sc6Mn4Si2 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.58 Å) Mn(1)-Mn(1) bond lengths. Both Mn(1)-Si(1) bond lengths are 2.51 Å. Si(1) is bonded to six equivalent Sc(1) and six equivalent Mn(1) atoms to form SiSc6Mn6 cuboctahedra that share corners with twelve equivalent Mn(1)Sc6Mn4Si2 cuboctahedra, edges with six equivalent Si(1)Sc6Mn6 cuboctahedra, faces with two equivalent Si(1)Sc6Mn6 cuboctahedra, and faces with eighteen equivalent Mn(1)Sc6Mn4Si2 cuboctahedra.

[CIF] data_Sc2Mn3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.892 _cell_length_b 4.892 _cell_length_c 8.076 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Mn3Si _chemical_formula_sum 'Sc4 Mn6 Si2' _cell_volume 167.363 _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 0.566 1.0 Sc Sc1 1 0.667 0.333 0.434 1.0 Sc Sc2 1 0.667 0.333 0.066 1.0 Sc Sc3 1 0.333 0.667 0.934 1.0 Mn Mn4 1 0.176 0.351 0.250 1.0 Mn Mn5 1 0.824 0.649 0.750 1.0 Mn Mn6 1 0.649 0.824 0.250 1.0 Mn Mn7 1 0.351 0.176 0.750 1.0 Mn Mn8 1 0.176 0.824 0.250 1.0 Mn Mn9 1 0.824 0.176 0.750 1.0 Si Si10 1 1.000 1.000 0.000 1.0 Si Si11 1 1.000 1.000 0.500 1.0 [/CIF]

Ba3CaTi3O8

P1

triclinic

Ba3CaTi3O8 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(1), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. Ca(1) is bonded in a square co-planar geometry to one O(3), one O(6), one O(7), and one O(8) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom.

Ba3CaTi3O8 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Ba(1)-O(2) bond length is 2.65 Å. The Ba(1)-O(3) bond length is 2.61 Å. The Ba(1)-O(4) bond length is 2.91 Å. The Ba(1)-O(5) bond length is 3.18 Å. The Ba(1)-O(6) bond length is 2.66 Å. There is one shorter (2.85 Å) and one longer (3.19 Å) Ba(1)-O(1) bond length. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. The Ba(2)-O(1) bond length is 3.18 Å. The Ba(2)-O(2) bond length is 2.65 Å. The Ba(2)-O(4) bond length is 2.91 Å. The Ba(2)-O(7) bond length is 2.61 Å. The Ba(2)-O(8) bond length is 2.66 Å. There is one shorter (2.85 Å) and one longer (3.19 Å) Ba(2)-O(5) bond length. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(1), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. The Ba(3)-O(1) bond length is 3.03 Å. The Ba(3)-O(3) bond length is 2.95 Å. The Ba(3)-O(5) bond length is 3.03 Å. The Ba(3)-O(6) bond length is 2.84 Å. The Ba(3)-O(7) bond length is 2.95 Å. The Ba(3)-O(8) bond length is 2.85 Å. Both Ba(3)-O(2) bond lengths are 3.03 Å. Both Ba(3)-O(4) bond lengths are 2.97 Å. Ca(1) is bonded in a square co-planar geometry to one O(3), one O(6), one O(7), and one O(8) atom. The Ca(1)-O(3) bond length is 2.18 Å. The Ca(1)-O(6) bond length is 2.18 Å. The Ca(1)-O(7) bond length is 2.18 Å. The Ca(1)-O(8) bond length is 2.18 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. The Ti(1)-O(2) bond length is 2.02 Å. The Ti(1)-O(4) bond length is 2.15 Å. The Ti(1)-O(5) bond length is 1.99 Å. The Ti(1)-O(7) bond length is 2.10 Å. The Ti(1)-O(8) bond length is 2.02 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. The Ti(2)-O(1) bond length is 1.99 Å. The Ti(2)-O(2) bond length is 2.02 Å. The Ti(2)-O(3) bond length is 2.10 Å. The Ti(2)-O(4) bond length is 2.15 Å. The Ti(2)-O(6) bond length is 2.02 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The Ti(3)-O(1) bond length is 2.32 Å. The Ti(3)-O(3) bond length is 2.07 Å. The Ti(3)-O(5) bond length is 2.30 Å. The Ti(3)-O(6) bond length is 2.11 Å. The Ti(3)-O(7) bond length is 2.07 Å. The Ti(3)-O(8) bond length is 2.11 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom.

[CIF] data_Ba3CaTi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.064 _cell_length_b 5.940 _cell_length_c 7.415 _cell_angle_alpha 88.809 _cell_angle_beta 89.203 _cell_angle_gamma 121.704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3CaTi3O8 _chemical_formula_sum 'Ba3 Ca1 Ti3 O8' _cell_volume 227.067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.086 0.012 0.066 1.0 Ba Ba1 1 0.247 0.654 0.601 1.0 Ba Ba2 1 0.667 0.333 0.333 1.0 Ca Ca3 1 0.667 0.834 0.833 1.0 Ti Ti4 1 0.990 0.020 0.510 1.0 Ti Ti5 1 0.344 0.646 0.157 1.0 Ti Ti6 1 0.665 0.333 0.833 1.0 O O7 1 0.033 0.514 0.007 1.0 O O8 1 0.167 0.333 0.333 1.0 O O9 1 0.510 0.008 0.010 1.0 O O10 1 0.666 0.833 0.333 1.0 O O11 1 0.302 0.153 0.660 1.0 O O12 1 0.515 0.489 0.016 1.0 O O13 1 0.824 0.659 0.656 1.0 O O14 1 0.818 0.178 0.651 1.0 [/CIF]

Mg2Si3

P-1

triclinic

Mg2Si3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to one Si(1), three equivalent Si(2), and four equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent Mg(2), one Si(1), one Si(3), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Mg(2), three equivalent Mg(1), one Si(3), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), one Si(1), one Si(2), and one Si(3) atom.

Mg2Si3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to one Si(1), three equivalent Si(2), and four equivalent Si(3) atoms. The Mg(1)-Si(1) bond length is 3.01 Å. There are a spread of Mg(1)-Si(2) bond distances ranging from 2.87-3.03 Å. There are a spread of Mg(1)-Si(3) bond distances ranging from 2.89-3.03 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. There is one shorter (3.04 Å) and one longer (3.08 Å) Mg(2)-Si(2) bond length. There is one shorter (2.81 Å) and one longer (2.83 Å) Mg(2)-Si(3) bond length. There are a spread of Mg(2)-Si(1) bond distances ranging from 2.93-3.10 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent Mg(2), one Si(1), one Si(3), and two equivalent Si(2) atoms. The Si(1)-Si(1) bond length is 2.52 Å. The Si(1)-Si(3) bond length is 2.51 Å. There is one shorter (2.48 Å) and one longer (2.50 Å) Si(1)-Si(2) bond length. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Mg(2), three equivalent Mg(1), one Si(3), and two equivalent Si(1) atoms. The Si(2)-Si(3) bond length is 2.41 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), one Si(1), one Si(2), and one Si(3) atom. The Si(3)-Si(3) bond length is 2.46 Å.

[CIF] data_Mg2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.409 _cell_length_b 5.472 _cell_length_c 8.310 _cell_angle_alpha 83.594 _cell_angle_beta 74.850 _cell_angle_gamma 67.826 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Si3 _chemical_formula_sum 'Mg4 Si6' _cell_volume 179.191 _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 0.638 0.703 0.027 1.0 Mg Mg1 1 0.362 0.297 0.973 1.0 Mg Mg2 1 0.697 0.982 0.631 1.0 Mg Mg3 1 0.303 0.018 0.369 1.0 Si Si4 1 0.381 0.592 0.645 1.0 Si Si5 1 0.619 0.408 0.355 1.0 Si Si6 1 0.928 0.400 0.727 1.0 Si Si7 1 0.072 0.600 0.273 1.0 Si Si8 1 0.101 0.964 0.849 1.0 Si Si9 1 0.899 0.036 0.151 1.0 [/CIF]

MgCo2O4

P3m1

trigonal

MgCo2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10) and three equivalent O(1) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Mg site, Mg(2) is bonded to one O(2) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the third Mg site, Mg(3) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(6)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. In the fourth Mg site, Mg(4) is bonded to one O(6) and three equivalent O(8) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the fifth Mg site, Mg(5) is bonded to one O(9) and three equivalent O(3) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the sixth Mg site, Mg(6) is bonded to one O(12) and three equivalent O(7) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share a cornercorner with one Mg(2)O4 tetrahedra, a cornercorner with one Co(6)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(5)O4 tetrahedra, an edgeedge with one Mg(3)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(6), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Mg(4)O4 tetrahedra, a cornercorner with one Mg(5)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, corners with two equivalent Mg(6)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(2)O4 tetrahedra, corners with three equivalent Mg(5)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(6)O4 tetrahedra, corners with two equivalent Mg(4)O4 tetrahedra, corners with two equivalent Co(6)O4 tetrahedra, an edgeedge with one Mg(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. In the fifth Co site, Co(5) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Mg(4)O4 tetrahedra, corners with three equivalent Mg(6)O4 tetrahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(11) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(3), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Mg(2) and three equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share corners with three equivalent O(5)Co4 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids, and corners with six equivalent O(3)MgCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(5), one Co(3), and two equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share a cornercorner with one O(9)MgCo3 trigonal pyramid, corners with two equivalent O(2)MgCo3 trigonal pyramids, corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids, an edgeedge with one O(5)Co4 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(2), one Co(3), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(4) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mg(6), one Co(5), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(4), one Co(5), and two equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mg(5) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mg(1) and three equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Co(6), and two equivalent Co(4) atoms. In the twelfth O site, O(12) is bonded to one Mg(6) and three equivalent Co(4) atoms to form distorted corner-sharing OMgCo3 trigonal pyramids.

MgCo2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10) and three equivalent O(1) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. The Mg(1)-O(10) bond length is 1.99 Å. All Mg(1)-O(1) bond lengths are 1.98 Å. In the second Mg site, Mg(2) is bonded to one O(2) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. The Mg(2)-O(2) bond length is 1.96 Å. All Mg(2)-O(4) bond lengths are 1.98 Å. In the third Mg site, Mg(3) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(6)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. All Mg(3)-O(1) bond lengths are 2.10 Å. All Mg(3)-O(11) bond lengths are 2.11 Å. In the fourth Mg site, Mg(4) is bonded to one O(6) and three equivalent O(8) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Mg(4)-O(6) bond length is 1.97 Å. All Mg(4)-O(8) bond lengths are 1.97 Å. In the fifth Mg site, Mg(5) is bonded to one O(9) and three equivalent O(3) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Mg(5)-O(9) bond length is 1.98 Å. All Mg(5)-O(3) bond lengths are 1.99 Å. In the sixth Mg site, Mg(6) is bonded to one O(12) and three equivalent O(7) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. The Mg(6)-O(12) bond length is 1.97 Å. All Mg(6)-O(7) bond lengths are 1.98 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share a cornercorner with one Mg(2)O4 tetrahedra, a cornercorner with one Co(6)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(5)O4 tetrahedra, an edgeedge with one Mg(3)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The Co(1)-O(2) bond length is 2.03 Å. The Co(1)-O(5) bond length is 2.06 Å. Both Co(1)-O(1) bond lengths are 1.98 Å. Both Co(1)-O(3) bond lengths are 2.03 Å. In the second Co site, Co(2) is bonded to one O(6), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share a cornercorner with one Mg(4)O4 tetrahedra, a cornercorner with one Mg(5)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, corners with two equivalent Mg(6)O4 tetrahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The Co(2)-O(6) bond length is 2.04 Å. The Co(2)-O(9) bond length is 2.04 Å. Both Co(2)-O(4) bond lengths are 2.01 Å. Both Co(2)-O(7) bond lengths are 2.02 Å. In the third Co site, Co(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(2)O4 tetrahedra, corners with three equivalent Mg(5)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. All Co(3)-O(3) bond lengths are 2.01 Å. All Co(3)-O(4) bond lengths are 2.07 Å. In the fourth Co site, Co(4) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share a cornercorner with one Mg(1)O4 tetrahedra, a cornercorner with one Mg(6)O4 tetrahedra, corners with two equivalent Mg(4)O4 tetrahedra, corners with two equivalent Co(6)O4 tetrahedra, an edgeedge with one Mg(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The Co(4)-O(10) bond length is 2.04 Å. The Co(4)-O(12) bond length is 2.04 Å. Both Co(4)-O(11) bond lengths are 2.01 Å. Both Co(4)-O(8) bond lengths are 2.04 Å. In the fifth Co site, Co(5) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Mg(4)O4 tetrahedra, corners with three equivalent Mg(6)O4 tetrahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. All Co(5)-O(7) bond lengths are 2.05 Å. All Co(5)-O(8) bond lengths are 2.00 Å. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(11) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. The Co(6)-O(5) bond length is 1.98 Å. All Co(6)-O(11) bond lengths are 1.94 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(3), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Mg(2) and three equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share corners with three equivalent O(5)Co4 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids, and corners with six equivalent O(3)MgCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(5), one Co(3), and two equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share a cornercorner with one O(9)MgCo3 trigonal pyramid, corners with two equivalent O(2)MgCo3 trigonal pyramids, corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids, an edgeedge with one O(5)Co4 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(2), one Co(3), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(4) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mg(6), one Co(5), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(4), one Co(5), and two equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mg(5) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mg(1) and three equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Co(6), and two equivalent Co(4) atoms. In the twelfth O site, O(12) is bonded to one Mg(6) and three equivalent Co(4) atoms to form distorted corner-sharing OMgCo3 trigonal pyramids.

[CIF] data_Mg(CoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.978 _cell_length_b 5.978 _cell_length_c 14.607 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(CoO2)2 _chemical_formula_sum 'Mg6 Co12 O24' _cell_volume 452.078 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.667 0.333 0.956 1.0 Mg Mg1 1 0.333 0.667 0.624 1.0 Mg Mg2 1 0.333 0.667 0.999 1.0 Mg Mg3 1 0.000 0.000 0.291 1.0 Mg Mg4 1 0.667 0.333 0.710 1.0 Mg Mg5 1 0.333 0.667 0.375 1.0 Co Co6 1 0.168 0.832 0.834 1.0 Co Co7 1 0.168 0.336 0.834 1.0 Co Co8 1 0.833 0.167 0.500 1.0 Co Co9 1 0.664 0.832 0.834 1.0 Co Co10 1 0.000 0.000 0.667 1.0 Co Co11 1 0.833 0.666 0.500 1.0 Co Co12 1 0.501 0.499 0.167 1.0 Co Co13 1 0.334 0.167 0.500 1.0 Co Co14 1 0.999 0.499 0.167 1.0 Co Co15 1 0.667 0.333 0.333 1.0 Co Co16 1 0.501 0.001 0.167 1.0 Co Co17 1 0.000 0.000 0.045 1.0 O O18 1 0.489 0.978 0.906 1.0 O O19 1 0.333 0.667 0.759 1.0 O O20 1 0.022 0.511 0.906 1.0 O O21 1 0.489 0.511 0.906 1.0 O O22 1 0.849 0.151 0.753 1.0 O O23 1 0.154 0.309 0.577 1.0 O O24 1 0.302 0.151 0.753 1.0 O O25 1 0.000 0.000 0.909 1.0 O O26 1 0.691 0.846 0.577 1.0 O O27 1 0.000 0.000 0.426 1.0 O O28 1 0.849 0.698 0.753 1.0 O O29 1 0.154 0.846 0.577 1.0 O O30 1 0.513 0.487 0.421 1.0 O O31 1 0.819 0.638 0.249 1.0 O O32 1 0.975 0.487 0.421 1.0 O O33 1 0.667 0.333 0.574 1.0 O O34 1 0.667 0.333 0.092 1.0 O O35 1 0.362 0.181 0.249 1.0 O O36 1 0.513 0.025 0.421 1.0 O O37 1 0.819 0.181 0.249 1.0 O O38 1 0.176 0.824 0.091 1.0 O O39 1 0.333 0.667 0.241 1.0 O O40 1 0.648 0.824 0.091 1.0 O O41 1 0.176 0.352 0.091 1.0 [/CIF]

Ba(MnO4)2

Fddd

orthorhombic

Ba(MnO4)2 crystallizes in the orthorhombic Fddd space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Mn(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one Mn(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Mn(1) atom.

Ba(MnO4)2 crystallizes in the orthorhombic Fddd space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 2.85 Å. There are four shorter (3.00 Å) and four longer (3.12 Å) Ba(1)-O(1) bond lengths. Mn(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 1.63 Å. Both Mn(1)-O(2) bond lengths are 1.61 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one Mn(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Mn(1) atom.

[CIF] data_BaMn2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.915 _cell_length_b 9.085 _cell_length_c 7.231 _cell_angle_alpha 73.859 _cell_angle_beta 61.666 _cell_angle_gamma 44.475 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2O8 _chemical_formula_sum 'Ba2 Mn4 O16' _cell_volume 399.744 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.500 1.0 Ba Ba1 1 0.750 0.750 0.750 1.0 Mn Mn2 1 0.978 0.978 0.522 1.0 Mn Mn3 1 0.522 0.522 0.978 1.0 Mn Mn4 1 0.272 0.272 0.728 1.0 Mn Mn5 1 0.728 0.728 0.272 1.0 O O6 1 0.802 0.534 0.162 1.0 O O7 1 0.448 0.716 0.088 1.0 O O8 1 0.748 0.088 0.716 1.0 O O9 1 0.596 0.335 0.130 1.0 O O10 1 0.162 0.502 0.802 1.0 O O11 1 0.502 0.162 0.534 1.0 O O12 1 0.939 0.130 0.335 1.0 O O13 1 0.130 0.939 0.596 1.0 O O14 1 0.716 0.448 0.748 1.0 O O15 1 0.915 0.654 0.311 1.0 O O16 1 0.335 0.596 0.939 1.0 O O17 1 0.654 0.915 0.120 1.0 O O18 1 0.311 0.120 0.915 1.0 O O19 1 0.534 0.802 0.502 1.0 O O20 1 0.120 0.311 0.654 1.0 O O21 1 0.088 0.748 0.448 1.0 [/CIF]

LiFe7O7F

Amm2

orthorhombic

LiFe7O7F crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form LiO2F3 trigonal bipyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with six equivalent Li(1)O2F3 trigonal bipyramids, and edges with six equivalent Fe(4)O4F trigonal bipyramids. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and three equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and three equivalent O(4) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O2F3 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with six equivalent Fe(2)O5 trigonal bipyramids, edges with three equivalent Fe(4)O4F trigonal bipyramids, and edges with three equivalent Fe(3)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), and three equivalent O(2) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Fe(4)O4F trigonal bipyramid, corners with seven equivalent Fe(3)O5 trigonal bipyramids, edges with three equivalent Fe(1)O5 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(4), three equivalent O(1), and one F(1) atom to form FeO4F trigonal bipyramids that share a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with seven equivalent Fe(4)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and three equivalent Fe(4) atoms to form OLiFe4 trigonal bipyramids that share a cornercorner with one O(2)Fe5 trigonal bipyramid, corners with seven equivalent O(1)LiFe4 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), and three equivalent Fe(3) atoms to form OFe5 trigonal bipyramids that share a cornercorner with one O(1)LiFe4 trigonal bipyramid, corners with seven equivalent O(2)Fe5 trigonal bipyramids, edges with three equivalent O(3)Fe5 trigonal bipyramids, and edges with three equivalent O(4)Fe5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Fe(3) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OFe5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(2) atoms to form OFe5 trigonal bipyramids that share a cornercorner with one O(3)Fe5 trigonal bipyramid, a cornercorner with one F(1)Li3Fe2 trigonal bipyramid, corners with six equivalent O(4)Fe5 trigonal bipyramids, edges with three equivalent O(2)Fe5 trigonal bipyramids, and edges with three equivalent O(1)LiFe4 trigonal bipyramids. F(1) is bonded to three equivalent Li(1) and two equivalent Fe(4) atoms to form FLi3Fe2 trigonal bipyramids that share corners with two equivalent O(4)Fe5 trigonal bipyramids, corners with six equivalent F(1)Li3Fe2 trigonal bipyramids, and edges with six equivalent O(1)LiFe4 trigonal bipyramids.

LiFe7O7F crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form LiO2F3 trigonal bipyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with six equivalent Li(1)O2F3 trigonal bipyramids, and edges with six equivalent Fe(4)O4F trigonal bipyramids. Both Li(1)-O(1) bond lengths are 2.14 Å. There are two shorter (2.07 Å) and one longer (2.09 Å) Li(1)-F(1) bond length. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and three equivalent O(3) atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. Both Fe(1)-O(2) bond lengths are 2.21 Å. There are two shorter (2.03 Å) and one longer (2.17 Å) Fe(1)-O(3) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and three equivalent O(4) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Li(1)O2F3 trigonal bipyramid, a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with six equivalent Fe(2)O5 trigonal bipyramids, edges with three equivalent Fe(4)O4F trigonal bipyramids, and edges with three equivalent Fe(3)O5 trigonal bipyramids. The Fe(2)-O(1) bond length is 2.27 Å. The Fe(2)-O(2) bond length is 2.25 Å. There are two shorter (2.03 Å) and one longer (2.17 Å) Fe(2)-O(4) bond length. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), and three equivalent O(2) atoms to form FeO5 trigonal bipyramids that share a cornercorner with one Fe(4)O4F trigonal bipyramid, corners with seven equivalent Fe(3)O5 trigonal bipyramids, edges with three equivalent Fe(1)O5 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. The Fe(3)-O(3) bond length is 2.21 Å. The Fe(3)-O(4) bond length is 2.24 Å. There is one shorter (2.01 Å) and two longer (2.11 Å) Fe(3)-O(2) bond lengths. In the fourth Fe site, Fe(4) is bonded to one O(4), three equivalent O(1), and one F(1) atom to form FeO4F trigonal bipyramids that share a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with seven equivalent Fe(4)O4F trigonal bipyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with three equivalent Fe(2)O5 trigonal bipyramids. The Fe(4)-O(4) bond length is 2.22 Å. There is one shorter (2.02 Å) and two longer (2.10 Å) Fe(4)-O(1) bond lengths. The Fe(4)-F(1) bond length is 2.20 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and three equivalent Fe(4) atoms to form OLiFe4 trigonal bipyramids that share a cornercorner with one O(2)Fe5 trigonal bipyramid, corners with seven equivalent O(1)LiFe4 trigonal bipyramids, edges with three equivalent O(4)Fe5 trigonal bipyramids, and edges with three equivalent F(1)Li3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Fe(1), one Fe(2), and three equivalent Fe(3) atoms to form OFe5 trigonal bipyramids that share a cornercorner with one O(1)LiFe4 trigonal bipyramid, corners with seven equivalent O(2)Fe5 trigonal bipyramids, edges with three equivalent O(3)Fe5 trigonal bipyramids, and edges with three equivalent O(4)Fe5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Fe(3) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OFe5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Fe(3), one Fe(4), and three equivalent Fe(2) atoms to form OFe5 trigonal bipyramids that share a cornercorner with one O(3)Fe5 trigonal bipyramid, a cornercorner with one F(1)Li3Fe2 trigonal bipyramid, corners with six equivalent O(4)Fe5 trigonal bipyramids, edges with three equivalent O(2)Fe5 trigonal bipyramids, and edges with three equivalent O(1)LiFe4 trigonal bipyramids. F(1) is bonded to three equivalent Li(1) and two equivalent Fe(4) atoms to form FLi3Fe2 trigonal bipyramids that share corners with two equivalent O(4)Fe5 trigonal bipyramids, corners with six equivalent F(1)Li3Fe2 trigonal bipyramids, and edges with six equivalent O(1)LiFe4 trigonal bipyramids.

[CIF] data_LiFe7O7F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.562 _cell_length_b 3.562 _cell_length_c 17.730 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.371 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe7O7F _chemical_formula_sum 'Li1 Fe7 O7 F1' _cell_volume 197.950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.671 0.329 0.500 1.0 Fe Fe1 1 0.674 0.326 0.000 1.0 Fe Fe2 1 0.671 0.329 0.749 1.0 Fe Fe3 1 0.671 0.329 0.251 1.0 Fe Fe4 1 0.343 0.657 0.875 1.0 Fe Fe5 1 0.334 0.666 0.376 1.0 Fe Fe6 1 0.343 0.657 0.125 1.0 Fe Fe7 1 0.334 0.666 0.624 1.0 O O8 1 0.665 0.335 0.621 1.0 O O9 1 0.671 0.329 0.875 1.0 O O10 1 0.665 0.335 0.379 1.0 O O11 1 0.671 0.329 0.125 1.0 O O12 1 0.320 0.680 0.000 1.0 O O13 1 0.317 0.683 0.749 1.0 O O14 1 0.317 0.683 0.251 1.0 F F15 1 0.330 0.670 0.500 1.0 [/CIF]

Pr2Ru3Ge5

Ibam

orthorhombic

Pr2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. Pr(1) is bonded in a 16-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), two equivalent Ge(1), four equivalent Ge(2), and four equivalent Ge(3) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 6-coordinate geometry to four equivalent Pr(1), two equivalent Ge(2), and four equivalent Ge(3) atoms. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to four equivalent Pr(1), one Ge(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Ru(2) atoms. In the second Ge site, Ge(2) is bonded in a 11-coordinate geometry to four equivalent Pr(1), one Ru(1), two equivalent Ru(2), two equivalent Ge(2), and two equivalent Ge(3) atoms. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to four equivalent Pr(1), one Ru(2), two equivalent Ru(1), and two equivalent Ge(2) atoms.

Pr2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. Pr(1) is bonded in a 16-coordinate geometry to two equivalent Ru(1), four equivalent Ru(2), two equivalent Ge(1), four equivalent Ge(2), and four equivalent Ge(3) atoms. Both Pr(1)-Ru(1) bond lengths are 3.51 Å. There are a spread of Pr(1)-Ru(2) bond distances ranging from 3.25-3.27 Å. Both Pr(1)-Ge(1) bond lengths are 3.24 Å. There are two shorter (3.21 Å) and two longer (3.35 Å) Pr(1)-Ge(2) bond lengths. There are a spread of Pr(1)-Ge(3) bond distances ranging from 3.03-3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 6-coordinate geometry to four equivalent Pr(1), two equivalent Ge(2), and four equivalent Ge(3) atoms. Both Ru(1)-Ge(2) bond lengths are 2.66 Å. All Ru(1)-Ge(3) bond lengths are 2.52 Å. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to four equivalent Pr(1), one Ge(3), two equivalent Ge(1), and two equivalent Ge(2) atoms. The Ru(2)-Ge(3) bond length is 2.46 Å. Both Ru(2)-Ge(1) bond lengths are 2.53 Å. Both Ru(2)-Ge(2) bond lengths are 2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Ru(2) atoms. In the second Ge site, Ge(2) is bonded in a 11-coordinate geometry to four equivalent Pr(1), one Ru(1), two equivalent Ru(2), two equivalent Ge(2), and two equivalent Ge(3) atoms. Both Ge(2)-Ge(2) bond lengths are 2.95 Å. Both Ge(2)-Ge(3) bond lengths are 2.70 Å. In the third Ge site, Ge(3) is bonded in a 9-coordinate geometry to four equivalent Pr(1), one Ru(2), two equivalent Ru(1), and two equivalent Ge(2) atoms.

[CIF] data_Pr2Ge5Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.555 _cell_length_b 8.555 _cell_length_c 8.555 _cell_angle_alpha 139.661 _cell_angle_beta 108.382 _cell_angle_gamma 85.551 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ge5Ru3 _chemical_formula_sum 'Pr4 Ge10 Ru6' _cell_volume 370.805 _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 0.868 0.636 0.232 1.0 Pr Pr1 1 0.132 0.364 0.768 1.0 Pr Pr2 1 0.404 0.136 0.268 1.0 Pr Pr3 1 0.596 0.864 0.732 1.0 Ge Ge4 1 0.500 0.750 0.250 1.0 Ge Ge5 1 0.500 0.250 0.750 1.0 Ge Ge6 1 0.211 0.961 0.750 1.0 Ge Ge7 1 0.789 0.539 0.750 1.0 Ge Ge8 1 0.789 0.039 0.250 1.0 Ge Ge9 1 0.211 0.461 0.250 1.0 Ge Ge10 1 0.077 0.908 0.169 1.0 Ge Ge11 1 0.923 0.092 0.831 1.0 Ge Ge12 1 0.739 0.408 0.331 1.0 Ge Ge13 1 0.261 0.592 0.669 1.0 Ru Ru14 1 0.000 0.750 0.750 1.0 Ru Ru15 1 0.000 0.250 0.250 1.0 Ru Ru16 1 0.260 0.855 0.405 1.0 Ru Ru17 1 0.740 0.145 0.595 1.0 Ru Ru18 1 0.449 0.355 0.095 1.0 Ru Ru19 1 0.551 0.645 0.905 1.0 [/CIF]

MgFeAgS2

Cm

monoclinic

MgFeAgS2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent Ag(1) and three equivalent S(1) atoms. Fe(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing FeS6 octahedra. Ag(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Fe(1) atoms to form distorted edge-sharing SMg3Fe3 pentagonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Ag(1) atoms.

MgFeAgS2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent Ag(1) and three equivalent S(1) atoms. All Mg(1)-Ag(1) bond lengths are 2.90 Å. All Mg(1)-S(1) bond lengths are 2.55 Å. Fe(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing FeS6 octahedra. All Fe(1)-S(1) bond lengths are 2.42 Å. All Fe(1)-S(2) bond lengths are 2.22 Å. Ag(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent S(2) atoms. There is one shorter (2.96 Å) and two longer (2.98 Å) Ag(1)-S(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Fe(1) atoms to form distorted edge-sharing SMg3Fe3 pentagonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Ag(1) atoms.

[CIF] data_MgFeAgS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.391 _cell_length_b 3.392 _cell_length_c 8.709 _cell_angle_alpha 78.776 _cell_angle_beta 78.944 _cell_angle_gamma 59.966 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeAgS2 _chemical_formula_sum 'Mg1 Fe1 Ag1 S2' _cell_volume 84.539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.107 0.113 0.668 1.0 Fe Fe1 1 0.990 0.992 0.028 1.0 Ag Ag2 1 0.857 0.864 0.416 1.0 S S3 1 0.711 0.715 0.861 1.0 S S4 1 0.283 0.283 0.152 1.0 [/CIF]

Na4Eu2SnAs4

Cc

monoclinic

Na4Eu2SnAs4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(2) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 3-coordinate geometry to one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the second Eu site, Eu(2) is bonded in a 3-coordinate geometry to one As(1), two equivalent As(2), and two equivalent As(3) atoms. Sn(1) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are four inequivalent As sites. In the first As site, As(4) is bonded in a 8-coordinate geometry to one Na(2), one Na(3), one Na(4), two equivalent Na(1), two equivalent Eu(1), and one Sn(1) atom. In the second As site, As(1) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), one Eu(2), and one Sn(1) atom. In the third As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), one Eu(1), two equivalent Eu(2), and one Sn(1) atom. In the fourth As site, As(3) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(2), one Eu(1), two equivalent Eu(2), and one Sn(1) atom.

Na4Eu2SnAs4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one As(1), one As(2), one As(3), and two equivalent As(4) atoms. The Na(1)-As(1) bond length is 3.06 Å. The Na(1)-As(2) bond length is 3.52 Å. The Na(1)-As(3) bond length is 3.20 Å. There is one shorter (3.16 Å) and one longer (3.48 Å) Na(1)-As(4) bond length. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(3) atoms. The Na(2)-As(1) bond length is 3.23 Å. The Na(2)-As(4) bond length is 2.93 Å. There is one shorter (2.96 Å) and one longer (3.06 Å) Na(2)-As(3) bond length. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(2) atoms. The Na(3)-As(1) bond length is 3.19 Å. The Na(3)-As(4) bond length is 2.91 Å. There is one shorter (2.96 Å) and one longer (3.13 Å) Na(3)-As(2) bond length. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. The Na(4)-As(1) bond length is 3.27 Å. The Na(4)-As(2) bond length is 3.00 Å. The Na(4)-As(3) bond length is 2.98 Å. The Na(4)-As(4) bond length is 3.07 Å. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 3-coordinate geometry to one As(1), one As(2), one As(3), and two equivalent As(4) atoms. The Eu(1)-As(1) bond length is 3.12 Å. The Eu(1)-As(2) bond length is 3.16 Å. The Eu(1)-As(3) bond length is 3.38 Å. There is one shorter (3.14 Å) and one longer (3.39 Å) Eu(1)-As(4) bond length. In the second Eu site, Eu(2) is bonded in a 3-coordinate geometry to one As(1), two equivalent As(2), and two equivalent As(3) atoms. The Eu(2)-As(1) bond length is 3.05 Å. There is one shorter (3.13 Å) and one longer (3.43 Å) Eu(2)-As(2) bond length. There is one shorter (3.12 Å) and one longer (3.36 Å) Eu(2)-As(3) bond length. Sn(1) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. The Sn(1)-As(1) bond length is 2.68 Å. The Sn(1)-As(2) bond length is 2.63 Å. The Sn(1)-As(3) bond length is 2.65 Å. The Sn(1)-As(4) bond length is 2.60 Å. There are four inequivalent As sites. In the first As site, As(4) is bonded in a 8-coordinate geometry to one Na(2), one Na(3), one Na(4), two equivalent Na(1), two equivalent Eu(1), and one Sn(1) atom. In the second As site, As(1) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Eu(1), one Eu(2), and one Sn(1) atom. In the third As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), one Eu(1), two equivalent Eu(2), and one Sn(1) atom. In the fourth As site, As(3) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(2), one Eu(1), two equivalent Eu(2), and one Sn(1) atom.

[CIF] data_Na4Eu2SnAs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.798 _cell_length_b 9.798 _cell_length_c 7.393 _cell_angle_alpha 89.474 _cell_angle_beta 89.474 _cell_angle_gamma 119.910 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Eu2SnAs4 _chemical_formula_sum 'Na8 Eu4 Sn2 As8' _cell_volume 615.072 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.054 0.526 0.621 1.0 Na Na1 1 0.526 0.054 0.121 1.0 Na Na2 1 0.288 0.142 0.804 1.0 Na Na3 1 0.860 0.708 0.791 1.0 Na Na4 1 0.859 0.150 0.796 1.0 Na Na5 1 0.708 0.860 0.291 1.0 Na Na6 1 0.142 0.288 0.304 1.0 Na Na7 1 0.150 0.859 0.296 1.0 Eu Eu8 1 0.472 0.948 0.621 1.0 Eu Eu9 1 0.470 0.521 0.624 1.0 Eu Eu10 1 0.948 0.472 0.121 1.0 Eu Eu11 1 0.521 0.470 0.124 1.0 Sn Sn12 1 0.672 0.336 0.498 1.0 Sn Sn13 1 0.336 0.672 0.998 1.0 As As14 1 0.664 0.336 0.859 1.0 As As15 1 0.336 0.664 0.359 1.0 As As16 1 0.629 0.810 0.879 1.0 As As17 1 0.189 0.373 0.900 1.0 As As18 1 0.183 0.812 0.891 1.0 As As19 1 0.373 0.189 0.400 1.0 As As20 1 0.810 0.629 0.379 1.0 As As21 1 0.812 0.183 0.391 1.0 [/CIF]

LiMnF3

Cmcm

orthorhombic

LiMnF3 is Corundum-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F site, F(2) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Mn(1) atoms.

LiMnF3 is Corundum-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. Both Li(1)-F(1) bond lengths are 2.02 Å. All Li(1)-F(2) bond lengths are 2.39 Å. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Mn(1)-F(1) bond lengths are 2.20 Å. All Mn(1)-F(2) bond lengths are 2.12 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F site, F(2) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Mn(1) atoms.

[CIF] data_LiMnF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.177 _cell_length_b 5.177 _cell_length_c 7.718 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 145.600 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnF3 _chemical_formula_sum 'Li2 Mn2 F6' _cell_volume 116.864 _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 0.739 0.261 0.250 1.0 Li Li1 1 0.261 0.739 0.750 1.0 Mn Mn2 1 0.000 0.000 0.000 1.0 Mn Mn3 1 0.000 0.000 0.500 1.0 F F4 1 0.894 0.106 0.750 1.0 F F5 1 0.636 0.364 0.576 1.0 F F6 1 0.636 0.364 0.924 1.0 F F7 1 0.364 0.636 0.424 1.0 F F8 1 0.364 0.636 0.076 1.0 F F9 1 0.106 0.894 0.250 1.0 [/CIF]

Cu3(MoO3)4Al

Im-3

cubic

Cu3(MoO3)4Al crystallizes in the cubic Im-3 space group. The structure consists of two 7429-90-5 atoms inside a Cu3(MoO3)4 framework. In the Cu3(MoO3)4 framework, Mo(1) is bonded to six equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one Cu(1) atom.

Cu3(MoO3)4Al crystallizes in the cubic Im-3 space group. The structure consists of two 7429-90-5 atoms inside a Cu3(MoO3)4 framework. In the Cu3(MoO3)4 framework, Mo(1) is bonded to six equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Mo(1)-O(1) bond lengths are 2.06 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.99 Å. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one Cu(1) atom.

[CIF] data_AlCu3(MoO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.640 _cell_length_b 6.640 _cell_length_c 6.640 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCu3(MoO3)4 _chemical_formula_sum 'Al1 Cu3 Mo4 O12' _cell_volume 225.357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.000 0.500 0.500 1.0 Cu Cu2 1 0.500 0.500 0.000 1.0 Cu Cu3 1 0.500 0.000 0.500 1.0 Mo Mo4 1 0.500 0.000 0.000 1.0 Mo Mo5 1 0.500 0.500 0.500 1.0 Mo Mo6 1 0.000 0.500 0.000 1.0 Mo Mo7 1 0.000 0.000 0.500 1.0 O O8 1 0.303 0.831 0.134 1.0 O O9 1 0.697 0.169 0.866 1.0 O O10 1 0.697 0.831 0.527 1.0 O O11 1 0.866 0.697 0.169 1.0 O O12 1 0.831 0.134 0.303 1.0 O O13 1 0.169 0.473 0.303 1.0 O O14 1 0.473 0.303 0.169 1.0 O O15 1 0.169 0.866 0.697 1.0 O O16 1 0.303 0.169 0.473 1.0 O O17 1 0.134 0.303 0.831 1.0 O O18 1 0.831 0.527 0.697 1.0 O O19 1 0.527 0.697 0.831 1.0 [/CIF]

MgSn8(P2O9)2

P-1

triclinic

MgSn8(P2O9)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in an L-shaped geometry to one O(3) and one O(8) atom. In the second Sn site, Sn(2) is bonded in a 2-coordinate geometry to one O(1) and one O(9) atom. In the third Sn site, Sn(3) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(9) atom. In the fourth Sn site, Sn(4) is bonded in a distorted T-shaped geometry to one O(5), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(5), and one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sn(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Sn(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sn(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sn(4) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sn(4) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Sn(2), and one Sn(3) atom.

MgSn8(P2O9)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms. Both Mg(1)-O(1) bond lengths are 2.31 Å. Both Mg(1)-O(2) bond lengths are 2.43 Å. Both Mg(1)-O(9) bond lengths are 2.01 Å. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in an L-shaped geometry to one O(3) and one O(8) atom. The Sn(1)-O(3) bond length is 2.13 Å. The Sn(1)-O(8) bond length is 2.14 Å. In the second Sn site, Sn(2) is bonded in a 2-coordinate geometry to one O(1) and one O(9) atom. The Sn(2)-O(1) bond length is 2.30 Å. The Sn(2)-O(9) bond length is 2.08 Å. In the third Sn site, Sn(3) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(9) atom. The Sn(3)-O(2) bond length is 2.22 Å. The Sn(3)-O(4) bond length is 2.17 Å. The Sn(3)-O(9) bond length is 2.12 Å. In the fourth Sn site, Sn(4) is bonded in a distorted T-shaped geometry to one O(5), one O(6), and one O(7) atom. The Sn(4)-O(5) bond length is 2.12 Å. The Sn(4)-O(6) bond length is 2.20 Å. The Sn(4)-O(7) bond length is 2.15 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(7) atom. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.55 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(5), and one O(8) atom. The P(2)-O(1) bond length is 1.58 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.56 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sn(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Sn(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Sn(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sn(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sn(4) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sn(4) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Sn(2), and one Sn(3) atom.

[CIF] data_MgSn8(P2O9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.437 _cell_length_b 8.018 _cell_length_c 7.370 _cell_angle_alpha 70.126 _cell_angle_beta 63.374 _cell_angle_gamma 91.453 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSn8(P2O9)2 _chemical_formula_sum 'Mg1 Sn8 P4 O18' _cell_volume 555.337 _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 Mg Mg0 1 0.000 0.500 0.000 1.0 Sn Sn1 1 0.113 0.192 0.319 1.0 Sn Sn2 1 0.031 0.178 0.794 1.0 Sn Sn3 1 0.306 0.523 0.599 1.0 Sn Sn4 1 0.376 0.047 0.856 1.0 Sn Sn5 1 0.624 0.953 0.144 1.0 Sn Sn6 1 0.694 0.477 0.401 1.0 Sn Sn7 1 0.969 0.822 0.206 1.0 Sn Sn8 1 0.887 0.808 0.681 1.0 P P9 1 0.285 0.924 0.534 1.0 P P10 1 0.240 0.598 0.154 1.0 P P11 1 0.760 0.402 0.846 1.0 P P12 1 0.715 0.076 0.466 1.0 O O13 1 0.104 0.617 0.149 1.0 O O14 1 0.193 0.730 0.688 1.0 O O15 1 0.247 0.021 0.353 1.0 O O16 1 0.217 0.579 0.383 1.0 O O17 1 0.355 0.761 0.967 1.0 O O18 1 0.269 0.041 0.672 1.0 O O19 1 0.430 0.895 0.425 1.0 O O20 1 0.276 0.423 0.114 1.0 O O21 1 0.124 0.348 0.873 1.0 O O22 1 0.876 0.652 0.127 1.0 O O23 1 0.724 0.577 0.886 1.0 O O24 1 0.570 0.105 0.575 1.0 O O25 1 0.731 0.959 0.328 1.0 O O26 1 0.645 0.239 0.033 1.0 O O27 1 0.783 0.421 0.617 1.0 O O28 1 0.753 0.979 0.647 1.0 O O29 1 0.807 0.270 0.312 1.0 O O30 1 0.896 0.383 0.851 1.0 [/CIF]

V6O7F5

Amm2

orthorhombic

V6O7F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with four equivalent V(4)O4F2 octahedra, corners with four equivalent V(3)O5F octahedra, an edgeedge with one V(2)O2F4 octahedra, and an edgeedge with one V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with eight equivalent V(4)O4F2 octahedra and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third V site, V(3) is bonded to one O(1), four equivalent O(2), and one F(2) atom to form VO5F octahedra that share corners with eight equivalent V(1)O3F3 octahedra and edges with two equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(3) atom to form VO4F2 octahedra that share corners with four equivalent V(2)O2F4 octahedra, corners with four equivalent V(1)O3F3 octahedra, an edgeedge with one V(4)O4F2 octahedra, and an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom.

V6O7F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with four equivalent V(4)O4F2 octahedra, corners with four equivalent V(3)O5F octahedra, an edgeedge with one V(2)O2F4 octahedra, and an edgeedge with one V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The V(1)-O(1) bond length is 1.96 Å. Both V(1)-O(2) bond lengths are 1.96 Å. The V(1)-F(1) bond length is 2.07 Å. The V(1)-F(2) bond length is 2.06 Å. The V(1)-F(3) bond length is 2.12 Å. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with eight equivalent V(4)O4F2 octahedra and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Both V(2)-O(3) bond lengths are 1.94 Å. Both V(2)-F(1) bond lengths are 2.06 Å. Both V(2)-F(3) bond lengths are 2.06 Å. In the third V site, V(3) is bonded to one O(1), four equivalent O(2), and one F(2) atom to form VO5F octahedra that share corners with eight equivalent V(1)O3F3 octahedra and edges with two equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. The V(3)-O(1) bond length is 1.89 Å. All V(3)-O(2) bond lengths are 1.96 Å. The V(3)-F(2) bond length is 2.32 Å. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(3) atom to form VO4F2 octahedra that share corners with four equivalent V(2)O2F4 octahedra, corners with four equivalent V(1)O3F3 octahedra, an edgeedge with one V(4)O4F2 octahedra, and an edgeedge with one V(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Both V(4)-O(2) bond lengths are 2.02 Å. Both V(4)-O(3) bond lengths are 2.01 Å. The V(4)-F(1) bond length is 2.12 Å. The V(4)-F(3) bond length is 2.11 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(4) atom.

[CIF] data_V6O7F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.754 _cell_length_b 4.754 _cell_length_c 9.145 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 94.287 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6O7F5 _chemical_formula_sum 'V6 O7 F5' _cell_volume 206.107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.990 0.010 0.659 1.0 V V1 1 0.990 0.010 0.341 1.0 V V2 1 0.999 0.001 0.000 1.0 V V3 1 0.531 0.469 0.500 1.0 V V4 1 0.497 0.503 0.832 1.0 V V5 1 0.497 0.503 0.168 1.0 O O6 1 0.802 0.198 0.500 1.0 O O7 1 0.306 0.300 0.661 1.0 O O8 1 0.306 0.300 0.339 1.0 O O9 1 0.297 0.302 0.000 1.0 O O10 1 0.700 0.694 0.661 1.0 O O11 1 0.700 0.694 0.339 1.0 O O12 1 0.698 0.703 0.000 1.0 F F13 1 0.801 0.199 0.167 1.0 F F14 1 0.801 0.199 0.833 1.0 F F15 1 0.198 0.802 0.500 1.0 F F16 1 0.193 0.807 0.831 1.0 F F17 1 0.193 0.807 0.169 1.0 [/CIF]

SrCa2I6

P2_1/c

monoclinic

SrCa2I6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded to one I(1), one I(2), one I(4), one I(5), and two equivalent I(3) atoms to form SrI6 octahedra that share corners with two equivalent Ca(1)I6 octahedra, corners with six equivalent Ca(2)I6 octahedra, an edgeedge with one Sr(1)I6 octahedra, and an edgeedge with one Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(2), one I(5), two equivalent I(1), and two equivalent I(6) atoms to form CaI6 octahedra that share corners with two equivalent Sr(1)I6 octahedra, corners with two equivalent Ca(2)I6 octahedra, corners with four equivalent Ca(1)I6 octahedra, an edgeedge with one Sr(1)I6 octahedra, and an edgeedge with one Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the second Ca site, Ca(2) is bonded to one I(2), one I(3), one I(5), one I(6), and two equivalent I(4) atoms to form CaI6 octahedra that share corners with two equivalent Ca(1)I6 octahedra, corners with six equivalent Sr(1)I6 octahedra, an edgeedge with one Ca(1)I6 octahedra, and an edgeedge with one Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to one Sr(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Ca(2) atom. In the fourth I site, I(4) is bonded in a trigonal planar geometry to one Sr(1) and two equivalent Ca(2) atoms. In the fifth I site, I(5) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(1), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a trigonal planar geometry to one Ca(2) and two equivalent Ca(1) atoms.

SrCa2I6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded to one I(1), one I(2), one I(4), one I(5), and two equivalent I(3) atoms to form SrI6 octahedra that share corners with two equivalent Ca(1)I6 octahedra, corners with six equivalent Ca(2)I6 octahedra, an edgeedge with one Sr(1)I6 octahedra, and an edgeedge with one Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. The Sr(1)-I(1) bond length is 3.29 Å. The Sr(1)-I(2) bond length is 3.31 Å. The Sr(1)-I(4) bond length is 3.30 Å. The Sr(1)-I(5) bond length is 3.31 Å. Both Sr(1)-I(3) bond lengths are 3.30 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(2), one I(5), two equivalent I(1), and two equivalent I(6) atoms to form CaI6 octahedra that share corners with two equivalent Sr(1)I6 octahedra, corners with two equivalent Ca(2)I6 octahedra, corners with four equivalent Ca(1)I6 octahedra, an edgeedge with one Sr(1)I6 octahedra, and an edgeedge with one Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. The Ca(1)-I(2) bond length is 3.13 Å. The Ca(1)-I(5) bond length is 3.12 Å. There is one shorter (3.16 Å) and one longer (3.22 Å) Ca(1)-I(1) bond length. There is one shorter (3.16 Å) and one longer (3.22 Å) Ca(1)-I(6) bond length. In the second Ca site, Ca(2) is bonded to one I(2), one I(3), one I(5), one I(6), and two equivalent I(4) atoms to form CaI6 octahedra that share corners with two equivalent Ca(1)I6 octahedra, corners with six equivalent Sr(1)I6 octahedra, an edgeedge with one Ca(1)I6 octahedra, and an edgeedge with one Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. The Ca(2)-I(2) bond length is 3.19 Å. The Ca(2)-I(3) bond length is 3.14 Å. The Ca(2)-I(5) bond length is 3.15 Å. The Ca(2)-I(6) bond length is 3.18 Å. There is one shorter (3.15 Å) and one longer (3.16 Å) Ca(2)-I(4) bond length. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to one Sr(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Ca(2) atom. In the fourth I site, I(4) is bonded in a trigonal planar geometry to one Sr(1) and two equivalent Ca(2) atoms. In the fifth I site, I(5) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(1), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a trigonal planar geometry to one Ca(2) and two equivalent Ca(1) atoms.

[CIF] data_SrCa2I6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.340 _cell_length_b 8.978 _cell_length_c 24.362 _cell_angle_alpha 80.966 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa2I6 _chemical_formula_sum 'Sr4 Ca8 I24' _cell_volume 1585.464 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.005 0.111 0.586 1.0 Sr Sr1 1 0.495 0.111 0.086 1.0 Sr Sr2 1 0.505 0.889 0.914 1.0 Sr Sr3 1 0.995 0.889 0.414 1.0 Ca Ca4 1 0.487 0.255 0.751 1.0 Ca Ca5 1 0.986 0.397 0.916 1.0 Ca Ca6 1 0.013 0.255 0.251 1.0 Ca Ca7 1 0.514 0.397 0.416 1.0 Ca Ca8 1 0.486 0.603 0.584 1.0 Ca Ca9 1 0.987 0.745 0.749 1.0 Ca Ca10 1 0.014 0.603 0.084 1.0 Ca Ca11 1 0.513 0.745 0.249 1.0 I I12 1 0.750 0.990 0.801 1.0 I I13 1 0.257 0.186 0.861 1.0 I I14 1 0.751 0.125 0.974 1.0 I I15 1 0.750 0.990 0.301 1.0 I I16 1 0.243 0.186 0.361 1.0 I I17 1 0.749 0.125 0.474 1.0 I I18 1 0.259 0.386 0.521 1.0 I I19 1 0.715 0.326 0.643 1.0 I I20 1 0.237 0.517 0.691 1.0 I I21 1 0.737 0.483 0.809 1.0 I I22 1 0.241 0.386 0.021 1.0 I I23 1 0.215 0.674 0.857 1.0 I I24 1 0.785 0.326 0.143 1.0 I I25 1 0.759 0.614 0.979 1.0 I I26 1 0.263 0.517 0.191 1.0 I I27 1 0.763 0.483 0.309 1.0 I I28 1 0.285 0.674 0.357 1.0 I I29 1 0.741 0.614 0.479 1.0 I I30 1 0.251 0.875 0.526 1.0 I I31 1 0.757 0.814 0.639 1.0 I I32 1 0.250 0.010 0.699 1.0 I I33 1 0.249 0.875 0.026 1.0 I I34 1 0.743 0.814 0.139 1.0 I I35 1 0.250 0.010 0.199 1.0 [/CIF]

Ba2PdH4

Pnma

orthorhombic

Ba2PdH4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one H(2), two equivalent H(1), and four equivalent H(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent H(1), three equivalent H(2), and four equivalent H(3) atoms. Pd(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H(2) is bonded to one Ba(1), three equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom.

Ba2PdH4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one H(2), two equivalent H(1), and four equivalent H(3) atoms. The Ba(1)-H(2) bond length is 3.08 Å. Both Ba(1)-H(1) bond lengths are 2.92 Å. There are two shorter (2.95 Å) and two longer (3.11 Å) Ba(1)-H(3) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent H(1), three equivalent H(2), and four equivalent H(3) atoms. There is one shorter (2.88 Å) and one longer (2.92 Å) Ba(2)-H(1) bond length. There is one shorter (2.84 Å) and two longer (2.97 Å) Ba(2)-H(2) bond lengths. There are two shorter (2.78 Å) and two longer (2.90 Å) Ba(2)-H(3) bond lengths. Pd(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. The Pd(1)-H(1) bond length is 1.80 Å. The Pd(1)-H(2) bond length is 1.79 Å. Both Pd(1)-H(3) bond lengths are 1.79 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H(2) is bonded to one Ba(1), three equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom.

[CIF] data_Ba2H4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.813 _cell_length_b 8.143 _cell_length_c 10.285 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2H4Pd _chemical_formula_sum 'Ba8 H16 Pd4' _cell_volume 486.897 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.853 0.405 1.0 Ba Ba1 1 0.250 0.353 0.095 1.0 Ba Ba2 1 0.750 0.147 0.595 1.0 Ba Ba3 1 0.750 0.647 0.905 1.0 Ba Ba4 1 0.250 0.011 0.833 1.0 Ba Ba5 1 0.250 0.511 0.667 1.0 Ba Ba6 1 0.750 0.989 0.167 1.0 Ba Ba7 1 0.750 0.489 0.333 1.0 H H8 1 0.250 0.175 0.580 1.0 H H9 1 0.250 0.675 0.920 1.0 H H10 1 0.750 0.825 0.420 1.0 H H11 1 0.750 0.325 0.080 1.0 H H12 1 0.250 0.476 0.392 1.0 H H13 1 0.250 0.976 0.108 1.0 H H14 1 0.750 0.524 0.608 1.0 H H15 1 0.750 0.024 0.892 1.0 H H16 1 0.994 0.179 0.344 1.0 H H17 1 0.506 0.679 0.156 1.0 H H18 1 0.494 0.821 0.656 1.0 H H19 1 0.006 0.321 0.844 1.0 H H20 1 0.006 0.821 0.656 1.0 H H21 1 0.494 0.321 0.844 1.0 H H22 1 0.506 0.179 0.344 1.0 H H23 1 0.994 0.679 0.156 1.0 Pd Pd24 1 0.250 0.258 0.417 1.0 Pd Pd25 1 0.250 0.758 0.083 1.0 Pd Pd26 1 0.750 0.742 0.583 1.0 Pd Pd27 1 0.750 0.242 0.917 1.0 [/CIF]

AlSi3O8

P-1

triclinic

AlSi3O8 is quartz (alpha)-derived structured and crystallizes in the triclinic P-1 space group. Al(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(1) and one Si(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom.

AlSi3O8 is quartz (alpha)-derived structured and crystallizes in the triclinic P-1 space group. Al(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. The Al(1)-O(1) bond length is 1.77 Å. The Al(1)-O(4) bond length is 1.76 Å. The Al(1)-O(6) bond length is 1.74 Å. The Al(1)-O(7) bond length is 1.75 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The Si(1)-O(2) bond length is 1.64 Å. The Si(1)-O(3) bond length is 1.65 Å. The Si(1)-O(5) bond length is 1.63 Å. The Si(1)-O(7) bond length is 1.60 Å. In the second Si site, Si(2) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Si(1)O4 tetrahedra, a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The Si(2)-O(1) bond length is 1.62 Å. The Si(2)-O(4) bond length is 1.63 Å. The Si(2)-O(5) bond length is 1.63 Å. The Si(2)-O(8) bond length is 1.63 Å. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form SiO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The Si(3)-O(2) bond length is 1.64 Å. The Si(3)-O(3) bond length is 1.64 Å. The Si(3)-O(6) bond length is 1.61 Å. The Si(3)-O(8) bond length is 1.64 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(1) and one Si(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one Si(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom.

[CIF] data_AlSi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.316 _cell_length_b 7.719 _cell_length_c 7.782 _cell_angle_alpha 106.304 _cell_angle_beta 104.043 _cell_angle_gamma 116.714 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSi3O8 _chemical_formula_sum 'Al2 Si6 O16' _cell_volume 340.102 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.233 0.552 0.781 1.0 Al Al1 1 0.767 0.448 0.219 1.0 Si Si2 1 0.619 0.836 0.657 1.0 Si Si3 1 0.955 0.168 0.343 1.0 Si Si4 1 0.381 0.164 0.343 1.0 Si Si5 1 0.045 0.832 0.657 1.0 Si Si6 1 0.459 0.783 0.232 1.0 Si Si7 1 0.541 0.217 0.768 1.0 O O8 1 0.089 0.682 0.749 1.0 O O9 1 0.351 0.929 0.258 1.0 O O10 1 0.911 0.318 0.251 1.0 O O11 1 0.649 0.071 0.742 1.0 O O12 1 0.483 0.715 0.414 1.0 O O13 1 0.051 0.289 0.583 1.0 O O14 1 0.517 0.285 0.586 1.0 O O15 1 0.949 0.711 0.417 1.0 O O16 1 0.870 0.878 0.721 1.0 O O17 1 0.130 0.122 0.279 1.0 O O18 1 0.303 0.573 0.019 1.0 O O19 1 0.697 0.427 0.981 1.0 O O20 1 0.479 0.693 0.750 1.0 O O21 1 0.714 0.935 0.251 1.0 O O22 1 0.521 0.307 0.250 1.0 O O23 1 0.286 0.065 0.749 1.0 [/CIF]

Li3(WO3)8

C2/m

monoclinic

Li3(WO3)8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent O(7) atoms. There are three inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. In the third W site, W(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one W(1), and one W(3) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one W(2) and one W(3) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(2) atoms. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent W(3) atoms. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent W(3) atoms. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one W(3) atom. In the eighth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one W(2), and one W(3) atom.

Li3(WO3)8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Li(1)-O(5) bond lengths are 2.10 Å. Both Li(1)-O(6) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent O(7) atoms. All Li(2)-O(7) bond lengths are 2.11 Å. There are three inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. Both W(1)-O(1) bond lengths are 1.91 Å. Both W(1)-O(5) bond lengths are 1.93 Å. Both W(1)-O(7) bond lengths are 1.92 Å. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. Both W(2)-O(2) bond lengths are 1.91 Å. Both W(2)-O(6) bond lengths are 1.94 Å. Both W(2)-O(8) bond lengths are 1.91 Å. In the third W site, W(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. The W(3)-O(3) bond length is 1.91 Å. The W(3)-O(4) bond length is 1.91 Å. The W(3)-O(5) bond length is 1.96 Å. The W(3)-O(6) bond length is 1.91 Å. The W(3)-O(7) bond length is 1.96 Å. The W(3)-O(8) bond length is 1.88 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one W(1), and one W(3) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one W(2) and one W(3) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(2) atoms. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent W(3) atoms. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent W(3) atoms. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one W(3) atom. In the eighth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one W(2), and one W(3) atom.

[CIF] data_Li3(WO3)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.446 _cell_length_b 6.446 _cell_length_c 10.535 _cell_angle_alpha 89.810 _cell_angle_beta 89.810 _cell_angle_gamma 70.473 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3(WO3)8 _chemical_formula_sum 'Li3 W8 O24' _cell_volume 412.541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.247 0.247 0.249 1.0 Li Li1 1 0.753 0.753 0.751 1.0 Li Li2 1 1.000 1.000 0.500 1.0 W W3 1 1.000 0.500 0.500 1.0 W W4 1 0.500 0.000 1.000 1.0 W W5 1 0.748 0.251 0.248 1.0 W W6 1 0.252 0.749 0.752 1.0 W W7 1 0.251 0.748 0.248 1.0 W W8 1 0.749 0.252 0.752 1.0 W W9 1 0.500 0.000 0.500 1.0 W W10 1 0.000 0.500 1.000 1.0 O O11 1 0.707 0.707 0.499 1.0 O O12 1 0.210 0.210 0.998 1.0 O O13 1 0.499 0.499 0.708 1.0 O O14 1 0.998 0.998 0.210 1.0 O O15 1 0.501 0.501 0.292 1.0 O O16 1 0.002 0.002 0.790 1.0 O O17 1 0.293 0.293 0.501 1.0 O O18 1 0.790 0.790 0.002 1.0 O O19 1 0.356 0.948 0.349 1.0 O O20 1 0.858 0.444 0.848 1.0 O O21 1 0.948 0.356 0.349 1.0 O O22 1 0.444 0.858 0.848 1.0 O O23 1 0.052 0.644 0.651 1.0 O O24 1 0.556 0.142 0.152 1.0 O O25 1 0.644 0.052 0.651 1.0 O O26 1 0.142 0.556 0.152 1.0 O O27 1 0.700 0.097 0.399 1.0 O O28 1 0.187 0.603 0.894 1.0 O O29 1 0.903 0.300 0.601 1.0 O O30 1 0.397 0.813 0.106 1.0 O O31 1 0.097 0.700 0.399 1.0 O O32 1 0.603 0.187 0.894 1.0 O O33 1 0.300 0.903 0.601 1.0 O O34 1 0.813 0.397 0.106 1.0 [/CIF]

Sr(IO3)2

P2_1/c

monoclinic

Sr(IO3)2 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one I(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(1) and one I(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sr(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one I(2) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(5), and one O(6) atom.

Sr(IO3)2 crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Sr(1)-O(2) bond length is 2.63 Å. The Sr(1)-O(4) bond length is 2.58 Å. The Sr(1)-O(5) bond length is 2.59 Å. The Sr(1)-O(6) bond length is 2.55 Å. There is one shorter (2.48 Å) and one longer (2.60 Å) Sr(1)-O(1) bond length. There is one shorter (2.52 Å) and one longer (2.87 Å) Sr(1)-O(3) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one I(1) atom. The O(1)-I(1) bond length is 1.80 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(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 two equivalent Sr(1) and one I(1) atom. The O(3)-I(1) bond length is 1.81 Å. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and one I(1) atom. The O(4)-I(1) bond length is 1.81 Å. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sr(1) and one I(2) atom. The O(5)-I(2) bond length is 1.81 Å. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one I(2) atom. The O(6)-I(2) bond length is 1.80 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(4) atom. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(5), and one O(6) atom.

[CIF] data_Sr(IO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.569 _cell_length_b 7.478 _cell_length_c 9.007 _cell_angle_alpha 52.178 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(IO3)2 _chemical_formula_sum 'Sr4 I8 O24' _cell_volume 615.496 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.905 0.241 0.993 1.0 Sr Sr1 1 0.405 0.759 0.507 1.0 Sr Sr2 1 0.595 0.241 0.493 1.0 Sr Sr3 1 0.095 0.759 0.007 1.0 I I4 1 0.217 0.302 0.955 1.0 I I5 1 0.717 0.698 0.545 1.0 I I6 1 0.075 0.747 0.470 1.0 I I7 1 0.575 0.253 0.030 1.0 I I8 1 0.425 0.747 0.970 1.0 I I9 1 0.925 0.253 0.530 1.0 I I10 1 0.283 0.302 0.455 1.0 I I11 1 0.783 0.698 0.045 1.0 O O12 1 0.111 0.107 0.984 1.0 O O13 1 0.907 0.387 0.643 1.0 O O14 1 0.610 0.496 0.587 1.0 O O15 1 0.258 0.438 0.713 1.0 O O16 1 0.758 0.562 0.787 1.0 O O17 1 0.701 0.072 0.122 1.0 O O18 1 0.461 0.049 0.163 1.0 O O19 1 0.110 0.504 0.913 1.0 O O20 1 0.961 0.951 0.337 1.0 O O21 1 0.201 0.928 0.378 1.0 O O22 1 0.407 0.613 0.857 1.0 O O23 1 0.611 0.893 0.516 1.0 O O24 1 0.389 0.107 0.484 1.0 O O25 1 0.593 0.387 0.143 1.0 O O26 1 0.799 0.072 0.622 1.0 O O27 1 0.039 0.049 0.663 1.0 O O28 1 0.890 0.496 0.087 1.0 O O29 1 0.539 0.951 0.837 1.0 O O30 1 0.299 0.928 0.878 1.0 O O31 1 0.242 0.438 0.213 1.0 O O32 1 0.742 0.562 0.287 1.0 O O33 1 0.390 0.504 0.413 1.0 O O34 1 0.093 0.613 0.357 1.0 O O35 1 0.889 0.893 0.016 1.0 [/CIF]

Mo3MnB4

Pm

monoclinic

Mo3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. In the third Mo site, Mo(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Mn(1) is bonded in a 11-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), one Mn(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), and two equivalent B(1) atoms.

Mo3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. The Mo(1)-B(2) bond length is 2.32 Å. There is one shorter (2.33 Å) and one longer (2.50 Å) Mo(1)-B(1) bond length. Both Mo(1)-B(3) bond lengths are 2.33 Å. Both Mo(1)-B(4) bond lengths are 2.34 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. Both Mo(2)-Mn(1) bond lengths are 2.83 Å. The Mo(2)-B(3) bond length is 2.31 Å. Both Mo(2)-B(1) bond lengths are 2.31 Å. Both Mo(2)-B(2) bond lengths are 2.28 Å. There is one shorter (2.33 Å) and one longer (2.44 Å) Mo(2)-B(4) bond length. In the third Mo site, Mo(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Both Mo(3)-Mn(1) bond lengths are 2.84 Å. The Mo(3)-B(4) bond length is 2.42 Å. Both Mo(3)-B(1) bond lengths are 2.35 Å. Both Mo(3)-B(2) bond lengths are 2.31 Å. There is one shorter (2.38 Å) and one longer (2.43 Å) Mo(3)-B(3) bond length. Mn(1) is bonded in a 11-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. The Mn(1)-B(1) bond length is 2.24 Å. There is one shorter (2.22 Å) and one longer (2.59 Å) Mn(1)-B(2) bond length. Both Mn(1)-B(3) bond lengths are 2.22 Å. Both Mn(1)-B(4) bond lengths are 2.22 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), one Mn(1), and two equivalent B(4) atoms. Both B(1)-B(4) bond lengths are 1.83 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(3) atoms. Both B(2)-B(3) bond lengths are 1.84 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), and two equivalent B(1) atoms.

[CIF] data_MnB4Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.060 _cell_length_b 4.483 _cell_length_c 6.236 _cell_angle_alpha 69.683 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnB4Mo3 _chemical_formula_sum 'Mn1 B4 Mo3' _cell_volume 80.239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.500 0.729 0.068 1.0 B B1 1 0.500 0.116 0.725 1.0 B B2 1 0.500 0.112 0.217 1.0 B B3 1 0.000 0.870 0.272 1.0 B B4 1 0.000 0.876 0.793 1.0 Mo Mo5 1 0.500 0.710 0.573 1.0 Mo Mo6 1 0.000 0.296 0.931 1.0 Mo Mo7 1 0.000 0.292 0.422 1.0 [/CIF]

Hg2TeS

R3m

trigonal

Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent Te(1) and one S(1) atom to form HgTe3S tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(1) and three equivalent S(1) atoms to form HgTeS3 tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. Te(1) is bonded to one Hg(2) and three equivalent Hg(1) atoms to form TeHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. S(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra.

Hg2TeS is Clathrate-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent Te(1) and one S(1) atom to form HgTe3S tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. All Hg(1)-Te(1) bond lengths are 2.83 Å. The Hg(1)-S(1) bond length is 2.58 Å. In the second Hg site, Hg(2) is bonded to one Te(1) and three equivalent S(1) atoms to form HgTeS3 tetrahedra that share corners with six equivalent Hg(1)Te3S tetrahedra and corners with six equivalent Hg(2)TeS3 tetrahedra. The Hg(2)-Te(1) bond length is 2.87 Å. All Hg(2)-S(1) bond lengths are 2.70 Å. Te(1) is bonded to one Hg(2) and three equivalent Hg(1) atoms to form TeHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra. S(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form SHg4 tetrahedra that share corners with six equivalent Te(1)Hg4 tetrahedra and corners with six equivalent S(1)Hg4 tetrahedra.

[CIF] data_Hg2TeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.771 _cell_length_b 7.771 _cell_length_c 7.771 _cell_angle_alpha 33.553 _cell_angle_beta 33.553 _cell_angle_gamma 33.553 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2TeS _chemical_formula_sum 'Hg2 Te1 S1' _cell_volume 127.705 _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 Hg Hg0 1 0.992 0.992 0.992 1.0 Hg Hg1 1 0.507 0.507 0.507 1.0 Te Te2 1 0.377 0.377 0.377 1.0 S S3 1 0.874 0.874 0.874 1.0 [/CIF]

CrN2

P1

triclinic

CrN2 crystallizes in the triclinic P1 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(3), one N(5), and one N(8) atom to form corner-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to one N(2), one N(4), one N(5), and one N(6) atom to form corner-sharing CrN4 tetrahedra. In the third Cr site, Cr(3) is bonded to one N(1), one N(2), one N(3), and one N(7) atom to form distorted corner-sharing CrN4 tetrahedra. In the fourth Cr site, Cr(4) is bonded to one N(4), one N(6), one N(7), and one N(8) atom to form corner-sharing CrN4 tetrahedra. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(3), and one N(6) atom. In the second N site, N(2) is bonded in an L-shaped geometry to one Cr(2) and one Cr(3) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one Cr(2) and one Cr(4) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cr(2), one Cr(4), and one N(1) atom. In the seventh N site, N(7) is bonded in a bent 120 degrees geometry to one Cr(3) and one Cr(4) atom. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(4) atom.

CrN2 crystallizes in the triclinic P1 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(3), one N(5), and one N(8) atom to form corner-sharing CrN4 tetrahedra. The Cr(1)-N(1) bond length is 1.91 Å. The Cr(1)-N(3) bond length is 1.72 Å. The Cr(1)-N(5) bond length is 1.73 Å. The Cr(1)-N(8) bond length is 1.72 Å. In the second Cr site, Cr(2) is bonded to one N(2), one N(4), one N(5), and one N(6) atom to form corner-sharing CrN4 tetrahedra. The Cr(2)-N(2) bond length is 1.72 Å. The Cr(2)-N(4) bond length is 1.78 Å. The Cr(2)-N(5) bond length is 1.72 Å. The Cr(2)-N(6) bond length is 1.90 Å. In the third Cr site, Cr(3) is bonded to one N(1), one N(2), one N(3), and one N(7) atom to form distorted corner-sharing CrN4 tetrahedra. The Cr(3)-N(1) bond length is 1.90 Å. The Cr(3)-N(2) bond length is 1.79 Å. The Cr(3)-N(3) bond length is 1.72 Å. The Cr(3)-N(7) bond length is 1.72 Å. In the fourth Cr site, Cr(4) is bonded to one N(4), one N(6), one N(7), and one N(8) atom to form corner-sharing CrN4 tetrahedra. The Cr(4)-N(4) bond length is 1.69 Å. The Cr(4)-N(6) bond length is 1.92 Å. The Cr(4)-N(7) bond length is 1.74 Å. The Cr(4)-N(8) bond length is 1.74 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(3), and one N(6) atom. The N(1)-N(6) bond length is 1.34 Å. In the second N site, N(2) is bonded in an L-shaped geometry to one Cr(2) and one Cr(3) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one Cr(2) and one Cr(4) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(2) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cr(2), one Cr(4), and one N(1) atom. In the seventh N site, N(7) is bonded in a bent 120 degrees geometry to one Cr(3) and one Cr(4) atom. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cr(4) atom.

[CIF] data_CrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.543 _cell_length_b 6.038 _cell_length_c 6.840 _cell_angle_alpha 116.057 _cell_angle_beta 91.257 _cell_angle_gamma 81.577 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrN2 _chemical_formula_sum 'Cr4 N8' _cell_volume 203.216 _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 Cr Cr0 1 0.795 0.124 0.637 1.0 Cr Cr1 1 0.958 0.676 0.205 1.0 Cr Cr2 1 0.301 0.314 0.991 1.0 Cr Cr3 1 0.726 0.167 0.209 1.0 N N4 1 0.987 0.243 0.888 1.0 N N5 1 0.267 0.644 0.155 1.0 N N6 1 0.518 0.208 0.780 1.0 N N7 1 0.828 0.857 0.071 1.0 N N8 1 0.886 0.808 0.481 1.0 N N9 1 0.891 0.343 0.091 1.0 N N10 1 0.414 0.200 0.171 1.0 N N11 1 0.778 0.290 0.486 1.0 [/CIF]

V6O11F

C2

monoclinic

V6O11F is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(3)O5F octahedra, corners with six equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with five equivalent V(4)O5F octahedra, an edgeedge with one V(3)O5F octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the third V site, V(3) is bonded to one O(6), two equivalent O(3), two equivalent O(4), and one F(1) atom to form VO5F octahedra that share corners with two equivalent V(1)O6 octahedra, corners with six equivalent V(4)O5F octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one F(1) atom to form VO5F octahedra that share corners with three equivalent V(3)O5F octahedra, corners with five equivalent V(2)O6 octahedra, an edgeedge with one V(4)O5F octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) 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(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(4) atoms.

V6O11F is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(3)O5F octahedra, corners with six equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Both V(1)-O(1) bond lengths are 2.02 Å. Both V(1)-O(3) bond lengths are 1.98 Å. Both V(1)-O(5) bond lengths are 2.09 Å. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with five equivalent V(4)O5F octahedra, an edgeedge with one V(3)O5F octahedra, and an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. The V(2)-O(1) bond length is 1.85 Å. The V(2)-O(3) bond length is 2.01 Å. The V(2)-O(4) bond length is 1.97 Å. The V(2)-O(5) bond length is 2.09 Å. There is one shorter (1.95 Å) and one longer (1.98 Å) V(2)-O(2) bond length. In the third V site, V(3) is bonded to one O(6), two equivalent O(3), two equivalent O(4), and one F(1) atom to form VO5F octahedra that share corners with two equivalent V(1)O6 octahedra, corners with six equivalent V(4)O5F octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The V(3)-O(6) bond length is 1.88 Å. Both V(3)-O(3) bond lengths are 1.91 Å. Both V(3)-O(4) bond lengths are 1.95 Å. The V(3)-F(1) bond length is 2.21 Å. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one F(1) atom to form VO5F octahedra that share corners with three equivalent V(3)O5F octahedra, corners with five equivalent V(2)O6 octahedra, an edgeedge with one V(4)O5F octahedra, and an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. The V(4)-O(1) bond length is 1.97 Å. The V(4)-O(2) bond length is 1.98 Å. The V(4)-O(4) bond length is 1.96 Å. The V(4)-O(5) bond length is 1.77 Å. The V(4)-O(6) bond length is 1.97 Å. The V(4)-F(1) bond length is 2.14 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) 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(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. F(1) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(4) atoms.

[CIF] data_V6O11F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.507 _cell_length_b 5.507 _cell_length_c 7.123 _cell_angle_alpha 71.994 _cell_angle_beta 71.994 _cell_angle_gamma 74.039 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6O11F _chemical_formula_sum 'V6 O11 F1' _cell_volume 191.516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.328 0.672 0.000 1.0 V V1 1 0.017 0.317 0.828 1.0 V V2 1 0.305 0.695 0.500 1.0 V V3 1 0.030 0.330 0.318 1.0 V V4 1 0.670 0.970 0.682 1.0 V V5 1 0.683 0.983 0.172 1.0 O O6 1 0.301 0.044 0.829 1.0 O O7 1 0.894 0.236 0.129 1.0 O O8 1 0.238 0.573 0.790 1.0 O O9 1 0.557 0.902 0.471 1.0 O O10 1 0.764 0.106 0.871 1.0 O O11 1 0.427 0.762 0.210 1.0 O O12 1 0.098 0.443 0.529 1.0 O O13 1 0.358 0.288 0.174 1.0 O O14 1 0.712 0.642 0.826 1.0 O O15 1 0.022 0.978 0.500 1.0 O O16 1 0.956 0.699 0.171 1.0 F F17 1 0.639 0.361 0.500 1.0 [/CIF]

Er2Mo2C3

C2/m

monoclinic

Er2Mo2C3 crystallizes in the monoclinic C2/m space group. Er(1) is bonded to two equivalent C(2) and three equivalent C(1) atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. Mo(1) is bonded in a distorted see-saw-like geometry to one C(2) and three equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Er(1) and three equivalent Mo(1) atoms to form CEr3Mo3 octahedra that share corners with three equivalent C(2)Er4Mo2 octahedra, edges with three equivalent C(2)Er4Mo2 octahedra, and edges with six equivalent C(1)Er3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the second C site, C(2) is bonded to four equivalent Er(1) and two equivalent Mo(1) atoms to form CEr4Mo2 octahedra that share corners with six equivalent C(1)Er3Mo3 octahedra, edges with two equivalent C(2)Er4Mo2 octahedra, and edges with six equivalent C(1)Er3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 10-28°.

Er2Mo2C3 crystallizes in the monoclinic C2/m space group. Er(1) is bonded to two equivalent C(2) and three equivalent C(1) atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. Both Er(1)-C(2) bond lengths are 2.51 Å. There is one shorter (2.41 Å) and two longer (2.48 Å) Er(1)-C(1) bond lengths. Mo(1) is bonded in a distorted see-saw-like geometry to one C(2) and three equivalent C(1) atoms. The Mo(1)-C(2) bond length is 2.05 Å. There are two shorter (2.09 Å) and one longer (2.16 Å) Mo(1)-C(1) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Er(1) and three equivalent Mo(1) atoms to form CEr3Mo3 octahedra that share corners with three equivalent C(2)Er4Mo2 octahedra, edges with three equivalent C(2)Er4Mo2 octahedra, and edges with six equivalent C(1)Er3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. In the second C site, C(2) is bonded to four equivalent Er(1) and two equivalent Mo(1) atoms to form CEr4Mo2 octahedra that share corners with six equivalent C(1)Er3Mo3 octahedra, edges with two equivalent C(2)Er4Mo2 octahedra, and edges with six equivalent C(1)Er3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 10-28°.

[CIF] data_Er2Mo2C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.313 _cell_length_b 5.662 _cell_length_c 6.034 _cell_angle_alpha 110.980 _cell_angle_beta 105.936 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Mo2C3 _chemical_formula_sum 'Er2 Mo2 C3' _cell_volume 101.032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.389 0.174 0.779 1.0 Er Er1 1 0.611 0.826 0.221 1.0 Mo Mo2 1 0.156 0.327 0.313 1.0 Mo Mo3 1 0.844 0.673 0.687 1.0 C C4 1 0.752 0.265 0.504 1.0 C C5 1 0.248 0.735 0.496 1.0 C C6 1 0.000 0.000 0.000 1.0 [/CIF]

Cs2PrCuBr6

Fm-3m

cubic

Cs2PrCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Pr(1)Br6 octahedra, and faces with four equivalent Cu(1)Br6 octahedra. Pr(1) is bonded to six equivalent Br(1) atoms to form PrBr6 octahedra that share corners with six equivalent Cu(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent Br(1) atoms to form CuBr6 octahedra that share corners with six equivalent Pr(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Pr(1), and one Cu(1) atom.

Cs2PrCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, faces with four equivalent Pr(1)Br6 octahedra, and faces with four equivalent Cu(1)Br6 octahedra. All Cs(1)-Br(1) bond lengths are 3.99 Å. Pr(1) is bonded to six equivalent Br(1) atoms to form PrBr6 octahedra that share corners with six equivalent Cu(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Pr(1)-Br(1) bond lengths are 2.92 Å. Cu(1) is bonded to six equivalent Br(1) atoms to form CuBr6 octahedra that share corners with six equivalent Pr(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. All Cu(1)-Br(1) bond lengths are 2.72 Å. Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Pr(1), and one Cu(1) atom.

[CIF] data_Cs2PrCuBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.978 _cell_length_b 7.978 _cell_length_c 7.978 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PrCuBr6 _chemical_formula_sum 'Cs2 Pr1 Cu1 Br6' _cell_volume 358.998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pr Pr2 1 0.500 0.500 0.500 1.0 Cu Cu3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.759 0.241 0.241 1.0 Br Br5 1 0.241 0.241 0.759 1.0 Br Br6 1 0.241 0.759 0.759 1.0 Br Br7 1 0.241 0.759 0.241 1.0 Br Br8 1 0.759 0.241 0.759 1.0 Br Br9 1 0.759 0.759 0.241 1.0 [/CIF]

Tm(RhSi)2

I4/mmm

tetragonal

Tm(RhSi)2 crystallizes in the tetragonal I4/mmm space group. Tm(1) is bonded in a 16-coordinate geometry to eight equivalent Rh(1) and eight equivalent Si(1) atoms. Rh(1) is bonded to four equivalent Tm(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, face, and edge-sharing RhTm4Si4 tetrahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Tm(1), four equivalent Rh(1), and one Si(1) atom.

Tm(RhSi)2 crystallizes in the tetragonal I4/mmm space group. Tm(1) is bonded in a 16-coordinate geometry to eight equivalent Rh(1) and eight equivalent Si(1) atoms. All Tm(1)-Rh(1) bond lengths are 3.18 Å. All Tm(1)-Si(1) bond lengths are 3.08 Å. Rh(1) is bonded to four equivalent Tm(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, face, and edge-sharing RhTm4Si4 tetrahedra. All Rh(1)-Si(1) bond lengths are 2.38 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Tm(1), four equivalent Rh(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.39 Å.

[CIF] data_Tm(SiRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.018 _cell_length_b 4.018 _cell_length_c 5.698 _cell_angle_alpha 110.644 _cell_angle_beta 110.644 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(SiRh)2 _chemical_formula_sum 'Tm1 Si2 Rh2' _cell_volume 79.742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.621 0.621 0.242 1.0 Si Si2 1 0.379 0.379 0.758 1.0 Rh Rh3 1 0.250 0.750 0.500 1.0 Rh Rh4 1 0.750 0.250 0.500 1.0 [/CIF]

Tm2Co7B3

P6/mmm

hexagonal

Tm2Co7B3 crystallizes in the hexagonal P6/mmm space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. In the second Tm site, Tm(2) is bonded in a 20-coordinate geometry to two equivalent Tm(3), twelve equivalent Co(3), and six equivalent B(1) atoms. In the third Tm site, Tm(3) is bonded in a 18-coordinate geometry to one Tm(2), six equivalent Co(2), six equivalent Co(3), and six equivalent B(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Co(2) atoms. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to two equivalent Tm(3), two equivalent Co(1), and two equivalent B(2) atoms. In the third Co site, Co(3) is bonded in a distorted square co-planar geometry to two equivalent Tm(2), two equivalent Tm(3), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Tm(2) and six equivalent Co(3) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Tm(3), three equivalent Co(2), and three equivalent Co(3) atoms.

Tm2Co7B3 crystallizes in the hexagonal P6/mmm space group. There are three inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. All Tm(1)-Co(1) bond lengths are 2.88 Å. In the second Tm site, Tm(2) is bonded in a 20-coordinate geometry to two equivalent Tm(3), twelve equivalent Co(3), and six equivalent B(1) atoms. Both Tm(2)-Tm(3) bond lengths are 3.07 Å. All Tm(2)-Co(3) bond lengths are 2.90 Å. All Tm(2)-B(1) bond lengths are 2.88 Å. In the third Tm site, Tm(3) is bonded in a 18-coordinate geometry to one Tm(2), six equivalent Co(2), six equivalent Co(3), and six equivalent B(2) atoms. All Tm(3)-Co(2) bond lengths are 2.85 Å. All Tm(3)-Co(3) bond lengths are 2.96 Å. All Tm(3)-B(2) bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to three equivalent Tm(1) and six equivalent Co(2) atoms. All Co(1)-Co(2) bond lengths are 2.45 Å. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to two equivalent Tm(3), two equivalent Co(1), and two equivalent B(2) atoms. Both Co(2)-B(2) bond lengths are 2.05 Å. In the third Co site, Co(3) is bonded in a distorted square co-planar geometry to two equivalent Tm(2), two equivalent Tm(3), two equivalent B(1), and two equivalent B(2) atoms. Both Co(3)-B(1) bond lengths are 2.07 Å. Both Co(3)-B(2) bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Tm(2) and six equivalent Co(3) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Tm(3), three equivalent Co(2), and three equivalent Co(3) atoms.

[CIF] data_Tm2Co7B3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.996 _cell_length_b 4.996 _cell_length_c 12.838 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Co7B3 _chemical_formula_sum 'Tm4 Co14 B6' _cell_volume 277.513 _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 Tm Tm0 1 0.000 0.000 0.000 1.0 Tm Tm1 1 0.000 0.000 0.500 1.0 Tm Tm2 1 0.000 0.000 0.739 1.0 Tm Tm3 1 0.000 0.000 0.261 1.0 Co Co4 1 0.667 0.333 0.000 1.0 Co Co5 1 0.333 0.667 0.000 1.0 Co Co6 1 0.500 0.500 0.846 1.0 Co Co7 1 0.500 0.000 0.846 1.0 Co Co8 1 0.000 0.500 0.846 1.0 Co Co9 1 0.500 0.500 0.154 1.0 Co Co10 1 0.500 0.000 0.154 1.0 Co Co11 1 0.000 0.500 0.154 1.0 Co Co12 1 0.500 0.500 0.615 1.0 Co Co13 1 0.500 0.000 0.615 1.0 Co Co14 1 0.000 0.500 0.615 1.0 Co Co15 1 0.500 0.500 0.385 1.0 Co Co16 1 0.500 0.000 0.385 1.0 Co Co17 1 0.000 0.500 0.385 1.0 B B18 1 0.667 0.333 0.500 1.0 B B19 1 0.333 0.667 0.500 1.0 B B20 1 0.667 0.333 0.732 1.0 B B21 1 0.333 0.667 0.732 1.0 B B22 1 0.333 0.667 0.268 1.0 B B23 1 0.667 0.333 0.268 1.0 [/CIF]

K2MoO2F5

C2

monoclinic

K2MoO2F5 crystallizes in the monoclinic C2 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. In the third K site, K(3) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and four equivalent F(1) atoms. Mo(1) is bonded in an octahedral geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent K(1) atoms. In the third O site, O(3) is bonded in a water-like geometry to two equivalent K(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Mo(1) atom. In the second F site, F(2) is bonded to one K(1), one K(2), one K(3), and one Mo(1) atom to form distorted edge-sharing FK3Mo tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Mo(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Mo(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Mo(1) atom.

K2MoO2F5 crystallizes in the monoclinic C2 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. The K(1)-O(1) bond length is 2.83 Å. The K(1)-O(2) bond length is 2.89 Å. The K(1)-O(3) bond length is 3.33 Å. The K(1)-F(1) bond length is 2.98 Å. The K(1)-F(2) bond length is 2.67 Å. The K(1)-F(3) bond length is 2.63 Å. The K(1)-F(4) bond length is 2.64 Å. The K(1)-F(5) bond length is 2.62 Å. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Both K(2)-F(1) bond lengths are 2.87 Å. Both K(2)-F(2) bond lengths are 2.90 Å. Both K(2)-F(3) bond lengths are 3.00 Å. Both K(2)-F(4) bond lengths are 2.89 Å. Both K(2)-F(5) bond lengths are 3.06 Å. In the third K site, K(3) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and four equivalent F(1) atoms. Both K(3)-F(2) bond lengths are 2.88 Å. Both K(3)-F(3) bond lengths are 3.10 Å. Both K(3)-F(4) bond lengths are 2.83 Å. Both K(3)-F(5) bond lengths are 2.98 Å. There are two shorter (3.05 Å) and two longer (3.26 Å) K(3)-F(1) bond lengths. Mo(1) is bonded in an octahedral geometry to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. The Mo(1)-O(1) bond length is 1.73 Å. The Mo(1)-F(1) bond length is 2.07 Å. The Mo(1)-F(2) bond length is 2.00 Å. The Mo(1)-F(3) bond length is 1.99 Å. The Mo(1)-F(4) bond length is 2.00 Å. The Mo(1)-F(5) bond length is 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent K(1) atoms. In the third O site, O(3) is bonded in a water-like geometry to two equivalent K(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 1-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Mo(1) atom. In the second F site, F(2) is bonded to one K(1), one K(2), one K(3), and one Mo(1) atom to form distorted edge-sharing FK3Mo tetrahedra. In the third F site, F(3) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Mo(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Mo(1) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Mo(1) atom.

[CIF] data_K2MoO2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.292 _cell_length_b 6.292 _cell_length_c 9.470 _cell_angle_alpha 86.008 _cell_angle_beta 86.008 _cell_angle_gamma 89.992 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MoO2F5 _chemical_formula_sum 'K4 Mo2 O4 F10' _cell_volume 373.088 _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 K K0 1 0.285 0.298 0.202 1.0 K K1 1 0.702 0.715 0.798 1.0 K K2 1 0.234 0.766 0.500 1.0 K K3 1 0.747 0.253 0.500 1.0 Mo Mo4 1 0.765 0.792 0.265 1.0 Mo Mo5 1 0.208 0.235 0.735 1.0 O O6 1 0.748 0.807 0.083 1.0 O O7 1 0.193 0.252 0.917 1.0 O O8 1 0.337 0.663 0.000 1.0 O O9 1 0.738 0.262 0.000 1.0 F F10 1 0.780 0.772 0.484 1.0 F F11 1 0.228 0.220 0.516 1.0 F F12 1 0.546 0.563 0.314 1.0 F F13 1 0.437 0.454 0.686 1.0 F F14 1 0.991 0.570 0.280 1.0 F F15 1 0.430 0.009 0.720 1.0 F F16 1 0.541 0.007 0.311 1.0 F F17 1 0.993 0.459 0.689 1.0 F F18 1 0.984 0.016 0.277 1.0 F F19 1 0.984 0.016 0.723 1.0 [/CIF]

Li3Cu3(PO4)2

P1

triclinic

Li3Cu3(PO4)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(4), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(14), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form LiO4 tetrahedra that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(6), one O(7), and one O(9) atom to form CuO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form distorted CuO4 trigonal pyramids that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form CuO4 tetrahedra that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. In the fourth Cu site, Cu(4) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form CuO4 tetrahedra that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. In the fifth Cu site, Cu(5) is bonded to one O(11), one O(13), one O(15), and one O(2) atom to form CuO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the sixth Cu site, Cu(6) is bonded to one O(14), one O(16), one O(4), and one O(9) atom to form CuO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(1), one O(15), one O(2), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Cu(5)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(5), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(15)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Cu(4), and one P(1) atom to form distorted OLi2CuP tetrahedra that share a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and a cornercorner with one O(2)Li2CuP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(6), and one P(1) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(6)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(6), and one P(2) atom to form OLi3P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra, a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(5), one Cu(1), one Cu(2), and one P(1) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, corners with two equivalent O(4)LiCu2P tetrahedra, and a cornercorner with one O(10)Li2CuP trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Cu(1), and one P(3) atom to form OLi2CuP tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and a cornercorner with one O(2)Li2CuP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(5), and one P(4) atom to form OLi3P tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(6), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Cu(3), and one P(4) atom to form distorted OLi2CuP trigonal pyramids that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Cu(5), and one P(3) atom to form OLi2CuP tetrahedra that share a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra, a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Cu(2), one Cu(4), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(3), one Cu(5), and one P(4) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Cu(4), one Cu(6), and one P(3) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, and a cornercorner with one O(2)Li2CuP trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(6), one Cu(4), one Cu(5), and one P(2) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Cu(2), one Cu(3), one Cu(6), and one P(1) atom.

Li3Cu3(PO4)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(4), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(13) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.02 Å. The Li(1)-O(8) bond length is 2.11 Å. In the second Li site, Li(2) is bonded to one O(14), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Li(2)-O(14) bond length is 2.00 Å. The Li(2)-O(2) bond length is 2.02 Å. The Li(2)-O(3) bond length is 2.00 Å. The Li(2)-O(7) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(3)-O(11) bond length is 1.96 Å. The Li(3)-O(2) bond length is 2.01 Å. The Li(3)-O(5) bond length is 2.01 Å. The Li(3)-O(8) bond length is 2.00 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. The Li(4)-O(12) bond length is 1.97 Å. The Li(4)-O(3) bond length is 2.00 Å. The Li(4)-O(5) bond length is 2.02 Å. The Li(4)-O(7) bond length is 2.00 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form LiO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. The Li(5)-O(1) bond length is 1.98 Å. The Li(5)-O(10) bond length is 2.03 Å. The Li(5)-O(6) bond length is 2.02 Å. The Li(5)-O(8) bond length is 2.01 Å. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form LiO4 tetrahedra that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Li(6)-O(10) bond length is 1.98 Å. The Li(6)-O(11) bond length is 2.00 Å. The Li(6)-O(15) bond length is 2.01 Å. The Li(6)-O(5) bond length is 2.08 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(6), one O(7), and one O(9) atom to form CuO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. The Cu(1)-O(4) bond length is 2.24 Å. The Cu(1)-O(6) bond length is 2.09 Å. The Cu(1)-O(7) bond length is 2.04 Å. The Cu(1)-O(9) bond length is 2.06 Å. In the second Cu site, Cu(2) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form distorted CuO4 trigonal pyramids that share a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Cu(2)-O(12) bond length is 2.21 Å. The Cu(2)-O(16) bond length is 2.00 Å. The Cu(2)-O(6) bond length is 2.01 Å. The Cu(2)-O(9) bond length is 2.35 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form CuO4 tetrahedra that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. The Cu(3)-O(1) bond length is 2.19 Å. The Cu(3)-O(10) bond length is 2.05 Å. The Cu(3)-O(13) bond length is 2.02 Å. The Cu(3)-O(16) bond length is 2.15 Å. In the fourth Cu site, Cu(4) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form CuO4 tetrahedra that share a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. The Cu(4)-O(12) bond length is 2.10 Å. The Cu(4)-O(14) bond length is 2.03 Å. The Cu(4)-O(15) bond length is 2.18 Å. The Cu(4)-O(3) bond length is 2.15 Å. In the fifth Cu site, Cu(5) is bonded to one O(11), one O(13), one O(15), and one O(2) atom to form CuO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Cu(5)-O(11) bond length is 2.13 Å. The Cu(5)-O(13) bond length is 2.13 Å. The Cu(5)-O(15) bond length is 2.03 Å. The Cu(5)-O(2) bond length is 2.10 Å. In the sixth Cu site, Cu(6) is bonded to one O(14), one O(16), one O(4), and one O(9) atom to form CuO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. The Cu(6)-O(14) bond length is 2.08 Å. The Cu(6)-O(16) bond length is 2.08 Å. The Cu(6)-O(4) bond length is 2.21 Å. The Cu(6)-O(9) bond length is 2.11 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(6)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. The P(1)-O(16) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(1), one O(15), one O(2), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O4 tetrahedra, a cornercorner with one Li(2)O4 tetrahedra, a cornercorner with one Li(4)O4 tetrahedra, a cornercorner with one Li(5)O4 tetrahedra, a cornercorner with one Cu(3)O4 tetrahedra, a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Cu(5)O4 tetrahedra. The P(2)-O(1) bond length is 1.56 Å. The P(2)-O(15) bond length is 1.58 Å. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(14) bond length is 1.57 Å. The P(3)-O(7) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(3)O4 tetrahedra, a cornercorner with one Li(6)O4 tetrahedra, a cornercorner with one Cu(1)O4 tetrahedra, a cornercorner with one Cu(5)O4 tetrahedra, a cornercorner with one Cu(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and a cornercorner with one Cu(2)O4 trigonal pyramid. The P(4)-O(10) bond length is 1.56 Å. The P(4)-O(13) bond length is 1.57 Å. The P(4)-O(8) bond length is 1.56 Å. The P(4)-O(9) bond length is 1.56 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(5), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(5), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, and corners with two equivalent O(15)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Cu(4), and one P(1) atom to form distorted OLi2CuP tetrahedra that share a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and a cornercorner with one O(2)Li2CuP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(6), and one P(1) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(6)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(6), and one P(2) atom to form OLi3P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra, a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(5), one Cu(1), one Cu(2), and one P(1) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, corners with two equivalent O(4)LiCu2P tetrahedra, and a cornercorner with one O(10)Li2CuP trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Cu(1), and one P(3) atom to form OLi2CuP tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and a cornercorner with one O(2)Li2CuP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(5), and one P(4) atom to form OLi3P tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(6), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(5), one Li(6), one Cu(3), and one P(4) atom to form distorted OLi2CuP trigonal pyramids that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(5)Li3P tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(6)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Cu(5), and one P(3) atom to form OLi2CuP tetrahedra that share a cornercorner with one O(7)Li2CuP tetrahedra, a cornercorner with one O(8)Li3P tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, corners with two equivalent O(15)LiCu2P tetrahedra, a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Cu(2), one Cu(4), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(3), one Cu(5), and one P(4) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, a cornercorner with one O(2)Li2CuP trigonal pyramid, and corners with two equivalent O(10)Li2CuP trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Cu(4), one Cu(6), and one P(3) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(11)Li2CuP tetrahedra, a cornercorner with one O(15)LiCu2P tetrahedra, a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, and a cornercorner with one O(2)Li2CuP trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(6), one Cu(4), one Cu(5), and one P(2) atom to form distorted OLiCu2P tetrahedra that share a cornercorner with one O(1)Li2CuP tetrahedra, a cornercorner with one O(3)Li2CuP tetrahedra, a cornercorner with one O(13)LiCu2P tetrahedra, a cornercorner with one O(14)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li3P tetrahedra, a cornercorner with one O(10)Li2CuP trigonal pyramid, and corners with two equivalent O(2)Li2CuP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Cu(2), one Cu(3), one Cu(6), and one P(1) atom.

[CIF] data_Li3Cu3(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.448 _cell_length_b 6.191 _cell_length_c 10.210 _cell_angle_alpha 89.806 _cell_angle_beta 89.516 _cell_angle_gamma 89.136 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cu3(PO4)2 _chemical_formula_sum 'Li6 Cu6 P4 O16' _cell_volume 344.263 _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 0.155 0.001 0.255 1.0 Li Li1 1 0.151 0.999 0.751 1.0 Li Li2 1 0.331 0.246 0.502 1.0 Li Li3 1 0.673 0.248 0.750 1.0 Li Li4 1 0.674 0.257 0.257 1.0 Li Li5 1 0.846 0.502 0.505 1.0 Cu Cu6 1 0.344 0.268 0.988 1.0 Cu Cu7 1 0.784 0.504 0.999 1.0 Cu Cu8 1 0.661 0.729 0.261 1.0 Cu Cu9 1 0.653 0.744 0.762 1.0 Cu Cu10 1 0.349 0.766 0.504 1.0 Cu Cu11 1 0.346 0.731 0.993 1.0 P P12 1 0.838 0.006 0.004 1.0 P P13 1 0.830 0.009 0.501 1.0 P P14 1 0.170 0.492 0.741 1.0 P P15 1 0.175 0.494 0.257 1.0 O O16 1 0.833 0.010 0.349 1.0 O O17 1 0.097 0.013 0.556 1.0 O O18 1 0.836 0.010 0.852 1.0 O O19 1 0.104 0.000 0.059 1.0 O O20 1 0.685 0.210 0.554 1.0 O O21 1 0.696 0.206 0.062 1.0 O O22 1 0.315 0.287 0.790 1.0 O O23 1 0.319 0.293 0.309 1.0 O O24 1 0.166 0.493 0.104 1.0 O O25 1 0.907 0.490 0.313 1.0 O O26 1 0.175 0.494 0.590 1.0 O O27 1 0.899 0.484 0.791 1.0 O O28 1 0.298 0.710 0.301 1.0 O O29 1 0.287 0.706 0.793 1.0 O O30 1 0.708 0.795 0.552 1.0 O O31 1 0.697 0.804 0.056 1.0 [/CIF]

NdAg2Ge2

I4/mmm

tetragonal

NdAg2Ge2 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 16-coordinate geometry to eight equivalent Ag(1) and eight equivalent Ge(1) atoms. Ag(1) is bonded to four equivalent Nd(1), four equivalent Ag(1), and four equivalent Ge(1) atoms to form a mixture of distorted edge, face, and corner-sharing AgNd4Ag4Ge4 cuboctahedra. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), four equivalent Ag(1), and one Ge(1) atom.

NdAg2Ge2 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 16-coordinate geometry to eight equivalent Ag(1) and eight equivalent Ge(1) atoms. All Nd(1)-Ag(1) bond lengths are 3.50 Å. All Nd(1)-Ge(1) bond lengths are 3.26 Å. Ag(1) is bonded to four equivalent Nd(1), four equivalent Ag(1), and four equivalent Ge(1) atoms to form a mixture of distorted edge, face, and corner-sharing AgNd4Ag4Ge4 cuboctahedra. All Ag(1)-Ag(1) bond lengths are 3.03 Å. All Ag(1)-Ge(1) bond lengths are 2.65 Å. Ge(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), four equivalent Ag(1), and one Ge(1) atom. The Ge(1)-Ge(1) bond length is 2.43 Å.

[CIF] data_Nd(AgGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.281 _cell_length_b 4.281 _cell_length_c 6.310 _cell_angle_alpha 109.843 _cell_angle_beta 109.843 _cell_angle_gamma 89.976 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(AgGe)2 _chemical_formula_sum 'Nd1 Ag2 Ge2' _cell_volume 101.467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.000 1.0 Ag Ag1 1 0.250 0.750 0.500 1.0 Ag Ag2 1 0.750 0.250 0.500 1.0 Ge Ge3 1 0.609 0.609 0.219 1.0 Ge Ge4 1 0.391 0.391 0.781 1.0 [/CIF]

Pr2TeO2

I4/mmm

tetragonal

Pr2TeO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. Pr(1) is bonded in a 4-coordinate geometry to four equivalent Te(1) and four equivalent O(1) atoms. Te(1) is bonded in a body-centered cubic geometry to eight equivalent Pr(1) atoms. O(1) is bonded to four equivalent Pr(1) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

Pr2TeO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. Pr(1) is bonded in a 4-coordinate geometry to four equivalent Te(1) and four equivalent O(1) atoms. All Pr(1)-Te(1) bond lengths are 3.56 Å. All Pr(1)-O(1) bond lengths are 2.36 Å. Te(1) is bonded in a body-centered cubic geometry to eight equivalent Pr(1) atoms. O(1) is bonded to four equivalent Pr(1) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

[CIF] data_Pr2TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.093 _cell_length_b 4.093 _cell_length_c 7.132 _cell_angle_alpha 106.676 _cell_angle_beta 106.676 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2TeO2 _chemical_formula_sum 'Pr2 Te1 O2' _cell_volume 109.205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.660 0.660 0.319 1.0 Pr Pr1 1 0.340 0.340 0.681 1.0 Te Te2 1 0.000 0.000 0.000 1.0 O O3 1 0.250 0.750 0.500 1.0 O O4 1 0.750 0.250 0.500 1.0 [/CIF]

BiSe

Fm-3m

cubic

BiSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Bi(1) is bonded to six equivalent Se(1) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to six equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedra are not tilted.

BiSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Bi(1) is bonded to six equivalent Se(1) atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra are not tilted. All Bi(1)-Se(1) bond lengths are 3.08 Å. Se(1) is bonded to six equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedra are not tilted.

[CIF] data_BiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.356 _cell_length_b 4.356 _cell_length_c 4.356 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiSe _chemical_formula_sum 'Bi1 Se1' _cell_volume 58.440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.000 0.000 0.000 1.0 Se Se1 1 0.500 0.500 0.500 1.0 [/CIF]

GdAu

Pm-3m

cubic

GdAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Gd(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 eight equivalent Gd(1) atoms.

GdAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent Au(1) atoms. All Gd(1)-Au(1) bond lengths are 3.13 Å. Au(1) is bonded in a body-centered cubic geometry to eight equivalent Gd(1) atoms.

[CIF] data_GdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.617 _cell_length_b 3.615 _cell_length_c 3.614 _cell_angle_alpha 89.990 _cell_angle_beta 89.997 _cell_angle_gamma 89.992 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdAu _chemical_formula_sum 'Gd1 Au1' _cell_volume 47.258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.500 0.500 0.500 1.0 Au Au1 1 0.000 1.000 0.000 1.0 [/CIF]

Fe2O3F

Imma

orthorhombic

Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), four equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms.

Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), four equivalent O(2), and one F(1) atom to form FeO5F octahedra that share corners with eight equivalent Fe(2)O4F2 octahedra and edges with two equivalent Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Fe(1)-O(1) bond length is 1.98 Å. All Fe(1)-O(2) bond lengths are 1.96 Å. The Fe(1)-F(1) bond length is 2.29 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with eight equivalent Fe(1)O5F octahedra and edges with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Both Fe(2)-O(1) bond lengths are 1.94 Å. Both Fe(2)-O(2) bond lengths are 1.96 Å. Both Fe(2)-F(1) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. F(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent Fe(2) atoms.

[CIF] data_Fe2O3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.589 _cell_length_b 5.589 _cell_length_c 5.589 _cell_angle_alpha 114.792 _cell_angle_beta 110.121 _cell_angle_gamma 103.690 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2O3F _chemical_formula_sum 'Fe4 O6 F2' _cell_volume 133.118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.465 0.715 0.750 1.0 Fe Fe1 1 0.535 0.285 0.250 1.0 Fe Fe2 1 0.000 0.500 0.000 1.0 Fe Fe3 1 0.000 0.000 0.500 1.0 O O4 1 0.178 0.428 0.750 1.0 O O5 1 0.693 0.500 0.693 1.0 O O6 1 0.693 0.000 0.193 1.0 O O7 1 0.307 0.500 0.307 1.0 O O8 1 0.307 0.000 0.807 1.0 O O9 1 0.822 0.572 0.250 1.0 F F10 1 0.202 0.952 0.250 1.0 F F11 1 0.798 0.048 0.750 1.0 [/CIF]

Ca(BH4)2

P-4

tetragonal

Ca(BH4)2 crystallizes in the tetragonal P-4 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(4), and four equivalent H(3) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the fourth H site, H(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom.

Ca(BH4)2 crystallizes in the tetragonal P-4 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(4), and four equivalent H(3) atoms. Both Ca(1)-H(1) bond lengths are 2.29 Å. Both Ca(1)-H(2) bond lengths are 2.37 Å. Both Ca(1)-H(4) bond lengths are 2.37 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Ca(1)-H(3) bond lengths. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. The B(1)-H(1) bond length is 1.22 Å. The B(1)-H(2) bond length is 1.22 Å. The B(1)-H(3) bond length is 1.23 Å. The B(1)-H(4) bond length is 1.22 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ca(1) and one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the fourth H site, H(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom.

[CIF] data_Ca(BH4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.993 _cell_length_b 6.993 _cell_length_c 4.350 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(BH4)2 _chemical_formula_sum 'Ca2 B4 H16' _cell_volume 212.726 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.000 0.247 1.0 Ca Ca1 1 0.000 0.500 0.753 1.0 B B2 1 0.200 0.315 0.253 1.0 B B3 1 0.800 0.685 0.253 1.0 B B4 1 0.315 0.800 0.747 1.0 B B5 1 0.685 0.200 0.747 1.0 H H6 1 0.374 0.302 0.240 1.0 H H7 1 0.626 0.698 0.240 1.0 H H8 1 0.302 0.626 0.760 1.0 H H9 1 0.698 0.374 0.760 1.0 H H10 1 0.138 0.238 0.485 1.0 H H11 1 0.862 0.762 0.485 1.0 H H12 1 0.238 0.862 0.515 1.0 H H13 1 0.762 0.138 0.515 1.0 H H14 1 0.171 0.488 0.255 1.0 H H15 1 0.829 0.512 0.255 1.0 H H16 1 0.488 0.829 0.745 1.0 H H17 1 0.512 0.171 0.745 1.0 H H18 1 0.125 0.238 0.031 1.0 H H19 1 0.875 0.762 0.031 1.0 H H20 1 0.238 0.875 0.969 1.0 H H21 1 0.762 0.125 0.969 1.0 [/CIF]

Eu2Pd6B

P4/mmm

tetragonal

Eu2Pd6B crystallizes in the tetragonal P4/mmm space group. Eu(1) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(3) atoms to form EuPd12 cuboctahedra that share corners with twelve equivalent Eu(1)Pd12 cuboctahedra, faces with six equivalent Eu(1)Pd12 cuboctahedra, and faces with four equivalent B(1)Pd6 octahedra. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to four equivalent Eu(1) and two equivalent B(1) atoms to form a mixture of distorted face, corner, and edge-sharing PdEu4B2 octahedra. The corner-sharing octahedra are not tilted. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to four equivalent Eu(1) atoms. In the third Pd site, Pd(3) is bonded in a 1-coordinate geometry to four equivalent Eu(1) and one B(1) atom. B(1) is bonded to two equivalent Pd(3) and four equivalent Pd(1) atoms to form BPd6 octahedra that share corners with four equivalent B(1)Pd6 octahedra and faces with eight equivalent Eu(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted.

Eu2Pd6B crystallizes in the tetragonal P4/mmm space group. Eu(1) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(3) atoms to form EuPd12 cuboctahedra that share corners with twelve equivalent Eu(1)Pd12 cuboctahedra, faces with six equivalent Eu(1)Pd12 cuboctahedra, and faces with four equivalent B(1)Pd6 octahedra. All Eu(1)-Pd(1) bond lengths are 3.03 Å. All Eu(1)-Pd(2) bond lengths are 2.92 Å. All Eu(1)-Pd(3) bond lengths are 3.04 Å. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to four equivalent Eu(1) and two equivalent B(1) atoms to form a mixture of distorted face, corner, and edge-sharing PdEu4B2 octahedra. The corner-sharing octahedra are not tilted. Both Pd(1)-B(1) bond lengths are 2.15 Å. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to four equivalent Eu(1) atoms. In the third Pd site, Pd(3) is bonded in a 1-coordinate geometry to four equivalent Eu(1) and one B(1) atom. The Pd(3)-B(1) bond length is 2.12 Å. B(1) is bonded to two equivalent Pd(3) and four equivalent Pd(1) atoms to form BPd6 octahedra that share corners with four equivalent B(1)Pd6 octahedra and faces with eight equivalent Eu(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted.

[CIF] data_Eu2BPd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.305 _cell_length_b 4.305 _cell_length_c 8.232 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2BPd6 _chemical_formula_sum 'Eu2 B1 Pd6' _cell_volume 152.537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.000 0.000 0.990 1.0 Eu Eu1 1 0.000 0.000 0.510 1.0 B B2 1 0.500 0.500 0.250 1.0 Pd Pd3 1 0.000 0.500 0.250 1.0 Pd Pd4 1 0.000 0.500 0.750 1.0 Pd Pd5 1 0.500 0.500 0.992 1.0 Pd Pd6 1 0.500 0.500 0.508 1.0 Pd Pd7 1 0.500 0.000 0.250 1.0 Pd Pd8 1 0.500 0.000 0.750 1.0 [/CIF]

Rb2NaFeF6

Fm-3m

cubic

Rb2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Fe(1)F6 octahedra. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Fe(1) atom.

Rb2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Fe(1)F6 octahedra. All Rb(1)-F(1) bond lengths are 3.05 Å. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Na(1)-F(1) bond lengths are 2.34 Å. Fe(1) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(1)-F(1) bond lengths are 1.97 Å. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Fe(1) atom.

[CIF] data_Rb2NaFeF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.092 _cell_length_b 6.092 _cell_length_c 6.092 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaFeF6 _chemical_formula_sum 'Rb2 Na1 Fe1 F6' _cell_volume 159.862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 F F4 1 0.771 0.229 0.771 1.0 F F5 1 0.229 0.229 0.771 1.0 F F6 1 0.771 0.771 0.229 1.0 F F7 1 0.771 0.229 0.229 1.0 F F8 1 0.229 0.771 0.229 1.0 F F9 1 0.229 0.771 0.771 1.0 [/CIF]

Ta6S

C2/c

monoclinic

Ta6S crystallizes in the monoclinic C2/c space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the second Ta site, Ta(2) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the fourth Ta site, Ta(4) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the fifth Ta site, Ta(5) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the sixth Ta site, Ta(6) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of corner and face-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(3), one Ta(5), two equivalent Ta(2), and two equivalent Ta(4) atoms.

Ta6S crystallizes in the monoclinic C2/c space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. There is one shorter (2.97 Å) and one longer (3.00 Å) Ta(1)-Ta(6) bond length. The Ta(1)-S(1) bond length is 2.54 Å. In the second Ta site, Ta(2) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. There is one shorter (2.89 Å) and one longer (2.90 Å) Ta(2)-Ta(6) bond length. There is one shorter (2.45 Å) and one longer (2.56 Å) Ta(2)-S(1) bond length. In the third Ta site, Ta(3) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. There is one shorter (3.00 Å) and one longer (3.01 Å) Ta(3)-Ta(6) bond length. The Ta(3)-S(1) bond length is 2.50 Å. In the fourth Ta site, Ta(4) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. There is one shorter (2.80 Å) and one longer (2.83 Å) Ta(4)-Ta(6) bond length. There is one shorter (2.47 Å) and one longer (2.48 Å) Ta(4)-S(1) bond length. In the fifth Ta site, Ta(5) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. There is one shorter (2.97 Å) and one longer (2.99 Å) Ta(5)-Ta(6) bond length. The Ta(5)-S(1) bond length is 2.48 Å. In the sixth Ta site, Ta(6) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of corner and face-sharing TaTa12 cuboctahedra. Both Ta(6)-Ta(6) bond lengths are 2.64 Å. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(3), one Ta(5), two equivalent Ta(2), and two equivalent Ta(4) atoms.

[CIF] data_Ta6S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.282 _cell_length_b 7.582 _cell_length_c 13.359 _cell_angle_alpha 85.550 _cell_angle_beta 78.595 _cell_angle_gamma 69.613 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta6S _chemical_formula_sum 'Ta24 S4' _cell_volume 491.525 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.002 0.224 0.454 1.0 Ta Ta1 1 0.680 0.276 0.046 1.0 Ta Ta2 1 0.998 0.776 0.546 1.0 Ta Ta3 1 0.320 0.724 0.954 1.0 Ta Ta4 1 0.401 0.468 0.406 1.0 Ta Ta5 1 0.274 0.032 0.094 1.0 Ta Ta6 1 0.599 0.532 0.594 1.0 Ta Ta7 1 0.726 0.968 0.906 1.0 Ta Ta8 1 0.816 0.898 0.174 1.0 Ta Ta9 1 0.889 0.602 0.326 1.0 Ta Ta10 1 0.184 0.102 0.826 1.0 Ta Ta11 1 0.111 0.398 0.674 1.0 Ta Ta12 1 0.642 0.025 0.397 1.0 Ta Ta13 1 0.064 0.475 0.103 1.0 Ta Ta14 1 0.358 0.975 0.603 1.0 Ta Ta15 1 0.936 0.525 0.897 1.0 Ta Ta16 1 0.213 0.895 0.317 1.0 Ta Ta17 1 0.426 0.605 0.183 1.0 Ta Ta18 1 0.787 0.105 0.683 1.0 Ta Ta19 1 0.574 0.395 0.817 1.0 Ta Ta20 1 0.159 0.744 0.752 1.0 Ta Ta21 1 0.654 0.756 0.748 1.0 Ta Ta22 1 0.841 0.256 0.248 1.0 Ta Ta23 1 0.346 0.244 0.252 1.0 S S24 1 0.522 0.239 0.544 1.0 S S25 1 0.305 0.261 0.956 1.0 S S26 1 0.478 0.761 0.456 1.0 S S27 1 0.695 0.739 0.044 1.0 [/CIF]

BaAl2O6

Pna2_1

orthorhombic

BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share a cornercorner with one Al(2)O5 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(4), one O(6), and two equivalent O(5) atoms to form AlO5 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Al(2)O5 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Al(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Al(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Al(2) atoms.

BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.69 Å. The Ba(1)-O(5) bond length is 2.83 Å. The Ba(1)-O(6) bond length is 2.70 Å. There is one shorter (2.99 Å) and one longer (3.11 Å) Ba(1)-O(1) bond length. There is one shorter (2.80 Å) and one longer (2.94 Å) Ba(1)-O(3) bond length. There is one shorter (3.05 Å) and one longer (3.16 Å) Ba(1)-O(4) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share a cornercorner with one Al(2)O5 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.77 Å. The Al(1)-O(2) bond length is 1.79 Å. Both Al(1)-O(3) bond lengths are 1.75 Å. In the second Al site, Al(2) is bonded to one O(1), one O(4), one O(6), and two equivalent O(5) atoms to form AlO5 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Al(2)O5 tetrahedra. The Al(2)-O(1) bond length is 1.75 Å. The Al(2)-O(4) bond length is 2.46 Å. The Al(2)-O(6) bond length is 1.81 Å. There is one shorter (1.78 Å) and one longer (1.79 Å) Al(2)-O(5) bond length. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Al(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Al(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Al(2) atoms.

[CIF] data_BaAl2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.539 _cell_length_b 9.831 _cell_length_c 10.983 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2O6 _chemical_formula_sum 'Ba4 Al8 O24' _cell_volume 598.043 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.622 0.958 0.333 1.0 Ba Ba1 1 0.378 0.042 0.833 1.0 Ba Ba2 1 0.878 0.458 0.833 1.0 Ba Ba3 1 0.122 0.542 0.333 1.0 Al Al4 1 0.611 0.657 0.151 1.0 Al Al5 1 0.389 0.343 0.651 1.0 Al Al6 1 0.889 0.157 0.651 1.0 Al Al7 1 0.111 0.843 0.151 1.0 Al Al8 1 0.676 0.329 0.185 1.0 Al Al9 1 0.324 0.671 0.685 1.0 Al Al10 1 0.824 0.829 0.685 1.0 Al Al11 1 0.176 0.171 0.185 1.0 O O12 1 0.610 0.497 0.224 1.0 O O13 1 0.390 0.503 0.724 1.0 O O14 1 0.890 0.997 0.724 1.0 O O15 1 0.110 0.003 0.224 1.0 O O16 1 0.620 0.602 0.996 1.0 O O17 1 0.380 0.398 0.496 1.0 O O18 1 0.880 0.102 0.496 1.0 O O19 1 0.120 0.898 0.996 1.0 O O20 1 0.356 0.746 0.201 1.0 O O21 1 0.644 0.254 0.701 1.0 O O22 1 0.144 0.246 0.701 1.0 O O23 1 0.856 0.754 0.201 1.0 O O24 1 0.591 0.113 0.081 1.0 O O25 1 0.409 0.887 0.581 1.0 O O26 1 0.909 0.613 0.581 1.0 O O27 1 0.091 0.387 0.081 1.0 O O28 1 0.462 0.215 0.250 1.0 O O29 1 0.538 0.785 0.750 1.0 O O30 1 0.038 0.715 0.750 1.0 O O31 1 0.962 0.285 0.250 1.0 O O32 1 0.796 0.811 0.521 1.0 O O33 1 0.204 0.189 0.021 1.0 O O34 1 0.704 0.311 0.021 1.0 O O35 1 0.296 0.689 0.521 1.0 [/CIF]

FeS

P6_3/mmc

hexagonal

FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to six equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. S(1) is bonded to six equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SFe6 pentagonal pyramids.

FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to six equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe(1)-S(1) bond lengths are 2.43 Å. S(1) is bonded to six equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SFe6 pentagonal pyramids.

[CIF] data_FeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.407 _cell_length_b 3.407 _cell_length_c 5.727 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeS _chemical_formula_sum 'Fe2 S2' _cell_volume 57.558 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.000 0.500 1.0 Fe Fe1 1 0.000 0.000 0.000 1.0 S S2 1 0.333 0.667 0.250 1.0 S S3 1 0.667 0.333 0.750 1.0 [/CIF]

HoPtIn

P-62m

hexagonal

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

HoPtIn crystallizes in the hexagonal P-62m space group. Ho(1) is bonded in a 11-coordinate geometry to one Pt(1), four equivalent Pt(2), and six equivalent In(1) atoms. The Ho(1)-Pt(1) bond length is 3.09 Å. All Ho(1)-Pt(2) bond lengths are 3.00 Å. There are two shorter (3.17 Å) and four longer (3.32 Å) Ho(1)-In(1) bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 9-coordinate geometry to three equivalent Ho(1) and six equivalent In(1) atoms. All Pt(1)-In(1) bond lengths are 2.76 Å. In the second Pt site, Pt(2) is bonded in a 9-coordinate geometry to six equivalent Ho(1) and three equivalent In(1) atoms. All Pt(2)-In(1) bond lengths are 2.85 Å. In(1) is bonded in a 10-coordinate geometry to six equivalent Ho(1), two equivalent Pt(1), and two equivalent Pt(2) atoms.

[CIF] data_HoInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.607 _cell_length_b 7.607 _cell_length_c 3.836 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoInPt _chemical_formula_sum 'Ho3 In3 Pt3' _cell_volume 192.243 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.406 0.000 1.0 Ho Ho1 1 0.406 0.000 0.000 1.0 Ho Ho2 1 0.594 0.594 0.000 1.0 In In3 1 0.000 0.739 0.500 1.0 In In4 1 0.739 0.000 0.500 1.0 In In5 1 0.261 0.261 0.500 1.0 Pt Pt6 1 0.000 0.000 0.000 1.0 Pt Pt7 1 0.667 0.333 0.500 1.0 Pt Pt8 1 0.333 0.667 0.500 1.0 [/CIF]

(Na)2NiTlF6

Fm-3m

cubic

(Na)2NiTlF6 crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a NiTlF6 framework. In the NiTlF6 framework, Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Ni(1) and one Tl(1) atom.

(Na)2NiTlF6 crystallizes in the cubic Fm-3m space group. The structure consists of eight 7440-23-5 atoms inside a NiTlF6 framework. In the NiTlF6 framework, Ni(1) is bonded to six equivalent F(1) atoms to form NiF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedra are not tilted. All Ni(1)-F(1) bond lengths are 1.95 Å. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedra are not tilted. All Tl(1)-F(1) bond lengths are 2.38 Å. F(1) is bonded in a linear geometry to one Ni(1) and one Tl(1) atom.

[CIF] data_Na2TlNiF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.124 _cell_length_b 6.124 _cell_length_c 6.124 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TlNiF6 _chemical_formula_sum 'Na2 Tl1 Ni1 F6' _cell_volume 162.376 _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 Na Na0 1 0.250 0.250 0.250 1.0 Na Na1 1 0.750 0.750 0.750 1.0 Tl Tl2 1 0.500 0.500 0.500 1.0 Ni Ni3 1 0.000 0.000 0.000 1.0 F F4 1 0.225 0.775 0.225 1.0 F F5 1 0.775 0.775 0.225 1.0 F F6 1 0.775 0.225 0.775 1.0 F F7 1 0.775 0.225 0.225 1.0 F F8 1 0.225 0.775 0.775 1.0 F F9 1 0.225 0.225 0.775 1.0 [/CIF]

Na2Ca3Si3O10

C2/c

monoclinic

Na2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. Na(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form NaO5 square pyramids that share corners with three equivalent Ca(1)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Ca(1)O6 octahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Na(1)O5 square pyramid, and an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-77°. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form distorted CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with three equivalent Na(1)O5 square pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Na(1)O5 square pyramid, and an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-69°. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Na(1)O5 square pyramids, and edges with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with six equivalent Na(1)O5 square pyramids, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra, a cornercorner with one Na(1)O5 square pyramid, a cornercorner with one Si(1)O4 tetrahedra, an edgeedge with one Ca(1)O6 octahedra, an edgeedge with one Ca(2)O6 octahedra, and an edgeedge with one Na(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 52-57°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Ca(2), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Ca(2), and one Si(2) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Ca(1), and one Si(1) atom to form distorted ONa2CaSi tetrahedra that share a cornercorner with one O(3)Na2CaSi tetrahedra, corners with two equivalent O(5)Ca3Si trigonal pyramids, and an edgeedge with one O(3)Na2CaSi tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Ca(2), two equivalent Ca(1), and one Si(2) atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent O(3)Na2CaSi tetrahedra and corners with three equivalent O(5)Ca3Si trigonal pyramids.

Na2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. Na(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form NaO5 square pyramids that share corners with three equivalent Ca(1)O6 octahedra, a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, an edgeedge with one Ca(1)O6 octahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Na(1)O5 square pyramid, and an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-77°. The Na(1)-O(1) bond length is 2.41 Å. The Na(1)-O(2) bond length is 2.42 Å. The Na(1)-O(4) bond length is 2.59 Å. There is one shorter (2.35 Å) and one longer (2.36 Å) Na(1)-O(3) bond length. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form distorted CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with three equivalent Na(1)O5 square pyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, an edgeedge with one Ca(2)O6 octahedra, an edgeedge with one Na(1)O5 square pyramid, and an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-69°. The Ca(1)-O(1) bond length is 2.43 Å. The Ca(1)-O(2) bond length is 2.32 Å. The Ca(1)-O(3) bond length is 2.34 Å. The Ca(1)-O(4) bond length is 2.64 Å. There is one shorter (2.33 Å) and one longer (2.45 Å) Ca(1)-O(5) bond length. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Na(1)O5 square pyramids, and edges with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. Both Ca(2)-O(1) bond lengths are 2.33 Å. Both Ca(2)-O(2) bond lengths are 2.45 Å. Both Ca(2)-O(5) bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form SiO4 tetrahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with six equivalent Na(1)O5 square pyramids, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. Both Si(1)-O(3) bond lengths are 1.62 Å. Both Si(1)-O(4) bond lengths are 1.70 Å. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Ca(2)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra, a cornercorner with one Na(1)O5 square pyramid, a cornercorner with one Si(1)O4 tetrahedra, an edgeedge with one Ca(1)O6 octahedra, an edgeedge with one Ca(2)O6 octahedra, and an edgeedge with one Na(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 52-57°. The Si(2)-O(1) bond length is 1.62 Å. The Si(2)-O(2) bond length is 1.64 Å. The Si(2)-O(4) bond length is 1.71 Å. The Si(2)-O(5) bond length is 1.65 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Ca(2), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Ca(2), and one Si(2) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Ca(1), and one Si(1) atom to form distorted ONa2CaSi tetrahedra that share a cornercorner with one O(3)Na2CaSi tetrahedra, corners with two equivalent O(5)Ca3Si trigonal pyramids, and an edgeedge with one O(3)Na2CaSi tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ca(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Ca(2), two equivalent Ca(1), and one Si(2) atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent O(3)Na2CaSi tetrahedra and corners with three equivalent O(5)Ca3Si trigonal pyramids.

[CIF] data_Na2Ca3Si3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.631 _cell_length_b 8.631 _cell_length_c 11.454 _cell_angle_alpha 86.800 _cell_angle_beta 86.800 _cell_angle_gamma 35.049 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ca3Si3O10 _chemical_formula_sum 'Na4 Ca6 Si6 O20' _cell_volume 489.188 _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 0.813 0.275 0.034 1.0 Na Na1 1 0.275 0.813 0.534 1.0 Na Na2 1 0.725 0.187 0.466 1.0 Na Na3 1 0.187 0.725 0.966 1.0 Ca Ca4 1 0.388 0.917 0.793 1.0 Ca Ca5 1 0.917 0.388 0.293 1.0 Ca Ca6 1 0.500 0.000 0.500 1.0 Ca Ca7 1 0.083 0.612 0.707 1.0 Ca Ca8 1 0.612 0.083 0.207 1.0 Ca Ca9 1 0.000 0.500 0.000 1.0 Si Si10 1 0.203 0.797 0.250 1.0 Si Si11 1 0.797 0.203 0.750 1.0 Si Si12 1 0.463 0.840 0.104 1.0 Si Si13 1 0.840 0.463 0.604 1.0 Si Si14 1 0.537 0.160 0.896 1.0 Si Si15 1 0.160 0.537 0.396 1.0 O O16 1 0.844 0.844 0.891 1.0 O O17 1 0.297 0.421 0.526 1.0 O O18 1 0.007 0.079 0.849 1.0 O O19 1 0.921 0.993 0.651 1.0 O O20 1 0.345 0.519 0.313 1.0 O O21 1 0.703 0.579 0.474 1.0 O O22 1 0.655 0.481 0.687 1.0 O O23 1 0.421 0.297 0.026 1.0 O O24 1 0.579 0.703 0.974 1.0 O O25 1 0.156 0.156 0.609 1.0 O O26 1 0.079 0.007 0.349 1.0 O O27 1 0.762 0.692 0.662 1.0 O O28 1 0.156 0.156 0.109 1.0 O O29 1 0.844 0.844 0.391 1.0 O O30 1 0.481 0.655 0.187 1.0 O O31 1 0.308 0.238 0.838 1.0 O O32 1 0.692 0.762 0.162 1.0 O O33 1 0.993 0.921 0.151 1.0 O O34 1 0.519 0.345 0.813 1.0 O O35 1 0.238 0.308 0.338 1.0 [/CIF]

Al2Sc

Fd-3m

cubic

Al2Sc is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1) and twelve equivalent Al(1) atoms. Al(1) is bonded to six equivalent Sc(1) and six equivalent Al(1) atoms to form a mixture of edge, corner, and face-sharing AlSc6Al6 cuboctahedra.

Al2Sc is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1) and twelve equivalent Al(1) atoms. All Sc(1)-Sc(1) bond lengths are 3.27 Å. All Sc(1)-Al(1) bond lengths are 3.13 Å. Al(1) is bonded to six equivalent Sc(1) and six equivalent Al(1) atoms to form a mixture of edge, corner, and face-sharing AlSc6Al6 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.67 Å.

[CIF] data_ScAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.342 _cell_length_b 5.342 _cell_length_c 5.342 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2 _chemical_formula_sum 'Sc2 Al4' _cell_volume 107.819 _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 0.875 0.875 0.875 1.0 Sc Sc1 1 0.125 0.125 0.125 1.0 Al Al2 1 0.500 0.500 0.500 1.0 Al Al3 1 0.500 0.500 0.000 1.0 Al Al4 1 0.000 0.500 0.500 1.0 Al Al5 1 0.500 0.000 0.500 1.0 [/CIF]