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DOE OSTI2020

Materials Data on Sm31(CuSe16)3 by Materials Project

Sm31(CuSe16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.31 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.45 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.29 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.43 Å. In the ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.41 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.34 Å. In the eleventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.40 Å. In the twelfth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the thirteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the fourteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.42 Å. In the fifteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.30 Å. In the sixteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.21 Å. In the seventeenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.30 Å. In the eighteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the nineteenth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.92–3.23 Å. In the twentieth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. In the twenty-first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the twenty-second Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the twenty-third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.35 Å. In the twenty-fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.29 Å. In the twenty-fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.37 Å. In the twenty-sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.36 Å. In the twenty-seventh Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.28 Å. In the twenty-eighth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the twenty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.20 Å. In the thirtieth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.42 Å. In the thirty-first Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.63–2.93 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.62–2.94 Å. In the third Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.67–2.85 Å. There are forty-eight inequivalent Se sites. In the first Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with four SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 46–48°. In the second Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the third Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with six SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the fourth Se site, Se is bonded in a 5-coordinate geometry to five Sm atoms. In the fifth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with four SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with two SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 42–86°. In the sixth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with seven SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and a faceface with one SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the seventh Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with eight SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with five SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm6 octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the eighth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the ninth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 16–48°. In the tenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with five SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 21–87°. In the eleventh Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–89°. In the twelfth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with four SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the thirteenth Se site, Se is bonded to five Sm atoms to form SeSm5 square pyramids that share corners with eight SeSm6 octahedra, corners with five SeSm5 square pyramids, edges with two SeSm6 octahedra, edges with six SeSm5 square pyramids, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fourteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with eight SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the fifteenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with six SeSm5Cu octahedra, corners with two SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the sixteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the seventeenth Se site, Se is bonded to six Sm atoms to form distorted SeSm6 octahedra that share corners with eight SeSm6 octahedra, corners with seven SeSm5 square pyramids, edges with three SeSm6 octahedra, edges with three SeSm5 square pyramids, faces with two SeSm6 octahedra, and faces with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9(WO3)20 by Materials Project

Ca9(WO3)20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.12 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.68 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.89 Å. In the seventh Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.05 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.88 Å. In the ninth Ca site, Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.03 Å. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of W–O bond distances ranging from 1.95–2.04 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 24–52°. There are a spread of W–O bond distances ranging from 1.91–2.12 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 26–47°. There are a spread of W–O bond distances ranging from 1.93–2.02 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 33–47°. There are a spread of W–O bond distances ranging from 1.98–2.04 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 27–48°. There are a spread of W–O bond distances ranging from 1.92–2.12 Å. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two W atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the sixth O site, O is bonded to two Ca and two W atoms to form distorted corner-sharing OCa2W2 trigonal pyramids. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the ninth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Ca and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two W atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two W atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Ca and two equivalent W atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventeenth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent W atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the twenty-first O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the twenty-second O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ca and two equivalent W atoms. In the twenty-fifth O site, O is bonded to two Ca and two W atoms to form a mixture of edge and corner-sharing OCa2W2 tetrahedra. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two W atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two equivalent W atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two W atoms. In the thirtieth O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent W atoms. In the thirty-third O site, O is bonded to two Ca and two W atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent W atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca and two W atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms. In the fortieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2(PO4)3 by Materials Project

Li5Fe2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are a spread of Li–O bond distances ranging from 1.94–2.57 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.53 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.13 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.94–2.55 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.45 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.46 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.12–2.33 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.12–2.32 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.05–2.50 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.53 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–56°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er20Cu6(Pb3S14)3 by Materials Project

Er20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Er–S bond distances ranging from 2.66–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Er–S bond distances ranging from 2.62–2.82 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Er–S bond distances ranging from 2.62–2.81 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Er–S bond distances ranging from 2.68–2.78 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of Er–S bond distances ranging from 2.69–2.79 Å. In the eighth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. In the ninth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Er–S bond distances ranging from 2.69–2.76 Å. In the tenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. In the eleventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. In the twelfth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Er–S bond distances ranging from 2.69–2.78 Å. In the thirteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Er–S bond distances ranging from 2.65–2.74 Å. In the fourteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Er–S bond distances ranging from 2.67–2.81 Å. In the fifteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the sixteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Er–S bond distances ranging from 2.63–2.79 Å. In the seventeenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the eighteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the nineteenth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.61–3.22 Å. In the twentieth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 22–71°. There are a spread of Er–S bond distances ranging from 2.61–3.18 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.31 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.51 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.40 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.21 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the thirteenth S2- site, S2- is b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Hg(Br8O9)2 by Materials Project

Hg(NbO)6(O2)6(Br)16 crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of sixteen hexaoxane molecules, one hundred and twenty-eight hydrobromic acid molecules, eight mercury molecules, and forty-eight niobium(ii) oxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeB6(CO)4 by Materials Project

(B)6Fe(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of forty-eight boron molecules and eight Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe3+ is bonded in a see-saw-like geometry to four C+3.25- atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. There are four inequivalent C+3.25- sites. In the first C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6MnS10 by Materials Project

Sm6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.25 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.17 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.19 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.17 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.45 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.16 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.24 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.14 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.06 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.11 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.06 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.27 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.15 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.10 Å. In the twenty-first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the twenty-second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.18 Å. In the twenty-third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.19 Å. In the twenty-fourth Sm3+ site, Sm3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.11 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.58–3.14 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.35 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.50–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twentieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-second S2- site, S2- is bonded to four Sm3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SSm4Mn square pyramids. In the twenty-third S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-fourth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the twenty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirtieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with three SSm4Mn square pyramids, edges with four SSm5 square pyramids, and a faceface with one SSm5 square pyramid. In the thirty-second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fortieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnV3(PO4)6 by Materials Project

Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.56 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.76 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.76 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.52 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.73 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.18 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.19 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.11 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.21 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.12 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 PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded to two Li1+, one V+3.33+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP tetrahedra. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Sb23(PbS4)12 by Materials Project

Ag5Sb23(PbS4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.74 Å. In the second Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.79 Å. In the third Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. In the fourth Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.75 Å. In the fifth Ag site, Ag is bonded to six S atoms to form AgS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ag–S bond distances ranging from 2.67–2.98 Å. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.77–3.10 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.10 Å. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.05 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.15 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.24 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.15 Å. In the seventh Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.12 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.13 Å. In the ninth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Pb–S bond distances ranging from 2.88–3.13 Å. In the tenth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.89–3.09 Å. In the eleventh Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one AgS6 octahedra, and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.85–3.06 Å. In the twelfth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Pb–S bond distances ranging from 2.87–3.13 Å. There are twenty-three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.59 Å. In the third Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.57 Å) Sb–S bond lengths. In the fourth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the fifth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.53–2.87 Å. In the sixth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.94 Å. In the seventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.55–2.87 Å. In the eighth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.96 Å. In the ninth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.96 Å. In the tenth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.94 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.93 Å. In the twelfth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.97 Å. In the thirteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.57 Å. In the fourteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Sb–S bond lengths. In the fifteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the sixteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.57 Å. In the seventeenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.54 Å. In the eighteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. In the nineteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.49 Å) and one longer (2.54 Å) Sb–S bond lengths. In the twentieth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. In the twenty-first Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.70–2.89 Å. In the twenty-second Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.69–2.94 Å. In the twenty-third Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Sb–S bond distances ranging from 2.68–2.94 Å. There are forty-eight inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to one Pb and three Sb atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the third S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fifth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the sixth S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the seventh S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the ninth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the tenth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the eleventh S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the twelfth S site, S is bonded in a 4-coordinate geometry to one Ag, two Pb, and one Sb atom. In the thirteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fourteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fifteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the sixteenth S site, S is bonded in a 5-coordinate geometry to two Ag, two Pb, and one Sb atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the nineteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twentieth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-first S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-second S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-third S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fourth S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fifth S site, S is bonded in a distorted see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the twenty-sixth S site, S is bonded in a distorted see-saw-like geometry to two Pb and two Sb atoms. In the twenty-seventh S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the thirtieth S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-second S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-third S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-fourth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-sixth S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-seventh S site, S is bonded in a 3-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-eighth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the fortieth S site, S is bonded in a 4-coordi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VSi2O7 by Materials Project

Li2VSi2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.40 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.87 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.78 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 1.94–2.24 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four LiO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.07 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four LiO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.18 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.11 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V4+, and one Si4+ atom to form distorted edge-sharing OLi2VSi trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one V4+, and one Si4+ atom to form distorted corner-sharing OLi2VSi tetrahedra. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg3(MoO4)4 by Materials Project

Na2Mg3(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.00 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Na–O bond distances ranging from 2.23–2.38 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.26–2.39 Å. There are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–68°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–69°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Hg(Br8O9)2 by Materials Project

Hg(TaO)6(O2)6(Br)16 crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of sixteen hexaoxane molecules, one hundred and twenty-eight hydrobromic acid molecules, eight mercury molecules, and forty-eight oxotantalum molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19V8(BO3)16 by Materials Project

Li19V8(BO3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the ninth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share edges with two VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the tenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the fourteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.48 Å. In the fifteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the sixteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with three VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are eight inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. In the second V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.04 Å. In the third V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. In the fourth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.81–2.01 Å. In the fifth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.21 Å. In the sixth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the seventh V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the eighth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.97–2.45 Å. There are sixteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the fourteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the third O site, O is bonded to two Li, one V, and one B atom to form distorted corner-sharing OLi2VB tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one B atom. In the fifth O site, O is bonded to three Li, one V, and one B atom to form a mixture of distorted edge and corner-sharing OLi3VB trigonal bipyramids. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3F2 by Materials Project

C(CF)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of ninety-six fluoromethane molecules and forty-eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(WO3)20 by Materials Project

Na7(WO3)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.80 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.78 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.81 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.78 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.82 Å. There are twenty 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 faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–1.98 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 faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.04 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 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 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 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 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 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 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 faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.95 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and 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 linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent 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 equivalent W atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to two W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two W atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two W atoms. In the twenty-seventh O site, O is bonded in a linear geometry to two W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a linear geometry to two W atoms. In the thirty-second O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fifth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. 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 to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirty-ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fortieth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C6IF7 by Materials Project

(CF)5CIF2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of forty fluoromethane molecules; four CIF2 clusters; and two CIF2 ribbons oriented in the (1, 0, 0) direction. In each CIF2 cluster, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 2-coordinate geometry to one C+1.33+ and two F1- atoms. There are one shorter (2.00 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one I1- atom. In each CIF2 ribbon, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 4-coordinate geometry to one C+1.33+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.78 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ga2Si3(HO3)4 by Materials Project

Na2Ga2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.70 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two NaO6 pentagonal pyramids, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two NaO6 pentagonal pyramids, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.62 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two NaO6 pentagonal pyramids, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two NaO6 pentagonal pyramids, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two NaO6 pentagonal pyramids, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with three GaO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, and edges with two SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.80–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.90 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two NaO6 pentagonal pyramids and corners with four SiO4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.85 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.81–1.86 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.83 Å) and two longer (1.85 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.83–1.85 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is one shorter (1.83 Å) and three longer (1.85 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.83 Å) and two longer (1.85 Å) Ga–O bond length. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one GaO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, corners with three GaO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three GaO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three GaO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three GaO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three GaO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with two GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the twelfth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr12Ni7O48 by Materials Project

Li9Cr12Ni7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one NiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with six CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two NiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. There are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the fifth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the sixth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Cr–O bond distances ranging from 1.66–1.73 Å. In the seventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three NiO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is one shorter (1.66 Å) and three longer (1.68 Å) Cr–O bond length. In the eighth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the ninth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the tenth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.01–2.35 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 2.03–2.09 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to

36 MATERIALS SCIENCE↗