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DOE OSTI2020

Materials Data on Li6Fe3Sb3O16 by Materials Project

Li6Fe3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Li–O bond distances ranging from 2.19–2.39 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.79–2.03 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.82–1.96 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb trigonal pyramids that share corners with seven OLi2FeSb tetrahedra, corners with two OLi2Fe2 trigonal pyramids, and edges with two OLi2FeSb trigonal pyramids. In the second O site, O is bonded to two Li and two equivalent Sb atoms to form distorted OLi2Sb2 tetrahedra that share corners with two equivalent OLi2FeSb tetrahedra, corners with three OLi2Fe2 trigonal pyramids, and edges with two equivalent OLi2FeSb tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sb atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sb atom. In the sixth O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with three OLi2Fe2 trigonal pyramids, and edges with two OLi2Sb2 tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Sb atoms. In the eighth O site, O is bonded to two Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi2Fe2 trigonal pyramids. In the ninth O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb tetrahedra that share corners with two OLi2FeSb tetrahedra, corners with four OLi2Fe2 trigonal pyramids, and edges with two OLi2FeSb tetrahedra. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sb atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Li and two equivalent Fe atoms to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent OLi2FeSb tetrahedra, corners with four OLi2Fe2 trigonal pyramids, and edges with two equivalent OLi2FeSb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Sn2O3)2 by Materials Project

Ca(Sn2O3)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with four equivalent SnO6 octahedra, corners with two equivalent SnO5 square pyramids, edges with three equivalent SnO6 octahedra, and edges with three equivalent SnO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–84°. There are a spread of Sn–O bond distances ranging from 2.21–2.54 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent SnO5 square pyramids, edges with two equivalent SnO6 octahedra, and edges with three equivalent SnO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Sn–O bond distances ranging from 2.09–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sn+2.50+ atoms to form OSn6 octahedra that share corners with eight equivalent OCaSn4 square pyramids, corners with two equivalent OCa2Sn2 trigonal pyramids, edges with two equivalent OSn6 octahedra, edges with two equivalent OCaSn4 square pyramids, and edges with four equivalent OCa2Sn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Sn+2.50+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with four equivalent OCaSn4 square pyramids, corners with two equivalent OCa2Sn3 trigonal bipyramids, corners with four equivalent OCa2Sn2 trigonal pyramids, edges with two equivalent OSn6 octahedra, edges with three equivalent OCaSn4 square pyramids, edges with three equivalent OCa2Sn3 trigonal bipyramids, and an edgeedge with one OCa2Sn2 trigonal pyramid. In the third O2- site, O2- is bonded to one Ca2+ and four Sn+2.50+ atoms to form distorted OCaSn4 square pyramids that share corners with four equivalent OSn6 octahedra, a cornercorner with one OCaSn4 square pyramid, corners with four equivalent OCa2Sn3 trigonal bipyramids, an edgeedge with one OSn6 octahedra, edges with two equivalent OCaSn4 square pyramids, edges with three equivalent OCa2Sn3 trigonal bipyramids, and edges with two equivalent OCa2Sn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–81°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+2.50+ atoms to form distorted OCa2Sn2 trigonal pyramids that share corners with two equivalent OSn6 octahedra, corners with eight equivalent OCa2Sn3 trigonal bipyramids, corners with two equivalent OCa2Sn2 trigonal pyramids, edges with four equivalent OCaSn4 square pyramids, and edges with two equivalent OCa2Sn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SmCr2(FeO6)2 by Materials Project

SmLa3Cr2(FeO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.77 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SmV2Cr2O12 by Materials Project

SmLa3V2Cr2O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.82 Å. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Cr+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.50+, and one Cr+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.50+, and one Cr+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Fe(CoO4)3 by Materials Project

Sr2Ca2Fe(CoO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.77 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.79 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.78 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.79 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–2.80 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.80–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. In the eighth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the ninth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the twelfth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the thirteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYMg6 by Materials Project

BaMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Y atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaY2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent YBa2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.54 Å. Both Ba–Y bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.46 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YBa2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent BaY2Mg10 cuboctahedra. There are four shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are two shorter (3.41 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaY2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YBa2Mg10 cuboctahedra. Y is bonded to two equivalent Ba and ten Mg atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YBa2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent BaY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CdSn by Materials Project

Mg6CdSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent SnMg10Cd2 cuboctahedra, corners with ten equivalent MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with ten MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. Both Mg–Cd bond lengths are 3.13 Å. There are one shorter (3.18 Å) and one longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Sn atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with eight MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Mg–Cd bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Mg–Cd bond lengths are 3.13 Å. Cd is bonded to ten Mg and two equivalent Sn atoms to form CdMg10Sn2 cuboctahedra that share corners with six equivalent CdMg10Sn2 cuboctahedra, corners with twelve MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Cd–Sn bond lengths are 3.31 Å. Sn is bonded to ten Mg and two equivalent Cd atoms to form SnMg10Cd2 cuboctahedra that share corners with six equivalent SnMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(W18O49)2 by Materials Project

Zn(W18O49)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. There are a spread of W–O bond distances ranging from 1.93–2.22 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of W–O bond distances ranging from 1.93–2.23 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the ninth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.13 Å. In the tenth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the thirteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the fourteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of W–O bond distances ranging from 1.83–2.11 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of W–O bond distances ranging from 1.85–2.07 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of W–O bond distances ranging from 1.84–2.10 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.08 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.26 Å. There are sixty-one inequivalent O sites. In the first O site, O is bonded in a linear geometry to two W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to two W atoms. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the eighteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the nineteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twentieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-sixth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirtieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-fourth O site, O is bonded in a linear geometry to two W atoms. In the thirty-fifth O site, O is bonded in a linear geometry to two W atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded in a distorted T-shaped geometry to two W and one Zn atom. In the thirty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fortieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-third O site, O is bonded in a linear geometry to two W atoms. In the forty-fourth O site, O is bonded in a linear geometry to two W atoms. In the forty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fiftieth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-first O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-seventh O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixtieth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the sixty-first O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTmS3 by Materials Project

TmNdS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Tm–S bond distances ranging from 2.61–2.77 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Tm–S bond distances ranging from 2.64–2.79 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.96 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.93 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.02 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–2.97 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Nd3+ atoms to form distorted SNd3Tm2 trigonal bipyramids that share corners with six SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with four SNd4Tm square pyramids, edges with four equivalent SNd3Tm2 trigonal bipyramids, and an edgeedge with one SNd2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two Nd3+ atoms to form distorted SNd2Tm2 trigonal pyramids that share corners with two equivalent SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with six SNd3Tm2 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two equivalent SNd4Tm square pyramids, and an edgeedge with one SNd3Tm2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Nd3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Nd3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 trigonal bipyramids that share corners with four equivalent SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with four equivalent SNd2Tm3 trigonal bipyramids, and a faceface with one SNd4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm square pyramids that share corners with two equivalent SNd2Tm3 square pyramids, a cornercorner with one SNd2Tm2 tetrahedra, corners with four SNd3Tm2 trigonal bipyramids, edges with three SNd4Tm square pyramids, edges with four SNd3Tm2 trigonal bipyramids, and edges with two equivalent SNd2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm2 tetrahedra that share corners with six SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with four SNd3Tm2 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, an edgeedge with one SNd4Tm square pyramid, and an edgeedge with one SNd4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Nd3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm trigonal bipyramids that share corners with four SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two SNd4Tm square pyramids, an edgeedge with one SNd2Tm2 tetrahedra, and edges with two equivalent SNd4Tm trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four Nd3+ atoms. In the eleventh S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm square pyramids that share corners with two equivalent SNd2Tm2 tetrahedra, corners with six SNd2Tm3 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two equivalent SNd4Tm square pyramids, an edgeedge with one SNd2Tm2 tetrahedra, an edgeedge with one SNd4Tm trigonal bipyramid, and a faceface with one SNd2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 square pyramids that share corners with two equivalent SNd4Tm square pyramids, corners with three equivalent SNd2Tm2 tetrahedra, corners with four equivalent SNd3Tm2 trigonal bipyramids, edges with five SNd4Tm square pyramids, and an edgeedge with one SNd3Tm2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.08 Å) and two longer (2.14 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.99–2.08 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Co–O bond distances ranging from 2.01–2.08 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.02 Å) and two longer (2.07 Å) Co–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Fe by Materials Project

LiMg6Fe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Fe atoms to form LiMg10Fe2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Fe2 cuboctahedra, edges with two equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent FeLi2Mg10 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.86–3.20 Å. Both Li–Fe bond lengths are 3.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, six Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.12 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form MgMg10Fe2 cuboctahedra that share corners with four equivalent FeLi2Mg10 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeLi2Mg10 cuboctahedra, edges with four equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent LiMg10Fe2 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.33 Å. Both Mg–Fe bond lengths are 2.93 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Fe2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Fe2 cuboctahedra, edges with four equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent FeLi2Mg10 cuboctahedra. Fe is bonded to two equivalent Li and ten Mg atoms to form FeLi2Mg10 cuboctahedra that share corners with four equivalent MgMg10Fe2 cuboctahedra, corners with six equivalent FeLi2Mg10 cuboctahedra, edges with two equivalent MgMg10Fe2 cuboctahedra, edges with four equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMg6 by Materials Project

SrMg6La crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent La atoms to form SrLa2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrLa2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent LaSr2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.33–3.59 Å. Both Sr–La bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. There are one shorter (3.27 Å) and one longer (3.58 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent LaSr2Mg10 cuboctahedra, corners with six equivalent MgLa2Mg10 cuboctahedra, edges with two equivalent LaSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent SrLa2Mg10 cuboctahedra. There are four shorter (3.38 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.59 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Sr, six Mg, and two equivalent La atoms. There are one shorter (3.38 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrLa2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with four MgLa2Mg10 cuboctahedra, and faces with six equivalent LaSr2Mg10 cuboctahedra. La is bonded to two equivalent Sr and ten Mg atoms to form LaSr2Mg10 cuboctahedra that share corners with four equivalent MgLa2Mg10 cuboctahedra, corners with six equivalent LaSr2Mg10 cuboctahedra, edges with two equivalent MgLa2Mg10 cuboctahedra, edges with four equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent SrLa2Mg10 cuboctahedra, faces with two equivalent LaSr2Mg10 cuboctahedra, and faces with eight MgLa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYMg6 by Materials Project

RbMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Y atoms to form distorted RbY2Mg10 cuboctahedra that share corners with four equivalent MgRb2Mg10 cuboctahedra, corners with six equivalent RbY2Mg10 cuboctahedra, edges with two equivalent MgRb2Mg10 cuboctahedra, edges with four equivalent YRb2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.53 Å. Both Rb–Y bond lengths are 3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.43 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YRb2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YRb2Mg10 cuboctahedra, edges with four equivalent MgRb2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent RbY2Mg10 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.44 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.53 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.44 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent RbY2Mg10 cuboctahedra, corners with six equivalent MgRb2Mg10 cuboctahedra, edges with two equivalent RbY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YRb2Mg10 cuboctahedra. Y is bonded to two equivalent Rb and ten Mg atoms to form YRb2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YRb2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent RbY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfO31B crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one boron molecule and one Mg30HfO31 framework. In the Mg30HfO31 framework, there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.10–2.19 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eight OMg6 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OMg6 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with seven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OHfMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3ScS6 by Materials Project

Er3ScS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.64–2.75 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Er–S bond distances ranging from 2.65–2.95 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.66–2.74 Å. Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.68–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Sc3+ atoms to form distorted SEr3Sc2 square pyramids that share corners with two equivalent SEr3Sc tetrahedra, corners with two equivalent SEr3Sc2 trigonal bipyramids, corners with three equivalent SEr4 trigonal pyramids, edges with four equivalent SEr3Sc2 square pyramids, edges with three equivalent SEr3Sc tetrahedra, and an edgeedge with one SEr3Sc2 trigonal bipyramid. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent SEr3Sc2 square pyramids, corners with two equivalent SEr3Sc tetrahedra, corners with four equivalent SEr3Sc2 trigonal bipyramids, corners with two equivalent SEr4 trigonal pyramids, an edgeedge with one SEr3Sc2 trigonal bipyramid, and edges with two equivalent SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent Sc3+ atoms to form distorted SEr3Sc2 trigonal bipyramids that share corners with two equivalent SEr3Sc2 square pyramids, corners with three equivalent SEr3Sc tetrahedra, corners with four equivalent SEr4 trigonal pyramids, an edgeedge with one SEr3Sc2 square pyramid, edges with two equivalent SEr3Sc2 trigonal bipyramids, and an edgeedge with one SEr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three equivalent Sc3+ atoms. In the sixth S2- site, S2- is bonded to three Er3+ and one Sc3+ atom to form distorted SEr3Sc tetrahedra that share corners with two equivalent SEr3Sc2 square pyramids, corners with two equivalent SEr3Sc tetrahedra, corners with three equivalent SEr3Sc2 trigonal bipyramids, corners with two equivalent SEr4 trigonal pyramids, and edges with three equivalent SEr3Sc2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6Ti by Materials Project

BaMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ti atoms to form BaMg10Ti2 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaMg10Ti2 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent TiBa2Mg10 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.26–3.45 Å. Both Ba–Ti bond lengths are 3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.39 Å. There are one shorter (3.12 Å) and one longer (3.59 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with four equivalent TiBa2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent BaMg10Ti2 cuboctahedra. There are two shorter (3.30 Å) and four longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaMg10Ti2 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiBa2Mg10 cuboctahedra. Ti is bonded to two equivalent Ba and ten Mg atoms to form TiBa2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiBa2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.01–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.83–2.03 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.91–2.20 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.94–2.11 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.74–2.24 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the seventh O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form distorted OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–16°.

36 MATERIALS SCIENCE↗