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DOE OSTI2020

Materials Data on Na15Re7N19 by Materials Project

Na15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.86 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four ReN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.55–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.41–2.83 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.37–3.08 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.53 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.85 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.80 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.72 Å. In the twelfth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.66 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.99 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.89 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to four N3- atoms. There are two shorter (2.34 Å) and two longer (3.00 Å) Na–N bond lengths. In the sixteenth Na1+ site, Na1+ is bonded to six N3- atoms to form distorted NaN6 octahedra that share corners with six ReN4 tetrahedra and edges with two equivalent ReN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.73–3.00 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, a cornercorner with one NaN4 tetrahedra, and corners with three ReN4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.97 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.89 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, corners with three ReN4 tetrahedra, and an edgeedge with one NaN6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Re–N bond distances ranging from 1.78–1.92 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–2.00 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one NaN6 octahedra, a cornercorner with one NaN4 tetrahedra, and corners with two ReN4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There is two shorter (1.80 Å) and two longer (1.91 Å) Re–N bond length. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Re6+ atom to form distorted corner-sharing NNa5Re octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two Re6+ atoms to form distorted NNa3Re2 trigonal bipyramids that share a cornercorner with one NNa3Re2 trigonal bipyramid and an edgeedge with one NNa5Re octahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Na1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded to five Na1+ and one Re6+ atom to form distorted edge-sharing NNa5Re octahedra. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Na1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded to four Na1+ and one Re6+ atom to form distorted NNa4Re trigonal bipyramids that share corners with two equivalent NNa5Re octahedra, a cornercorner with one NNa4Re trigonal bipyramid, and an edgeedge with one NNa4Re trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–73°. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Na1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to five Na1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb12Ga19Au25 by Materials Project

Yb12Au25Ga19 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to nine Au and seven Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.15–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.19–3.57 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.14–3.66 Å. There are two shorter (3.27 Å) and four longer (3.42 Å) Yb–Ga bond lengths. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Yb–Au bond distances ranging from 3.18–3.30 Å. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to eight Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.59 Å. There are two shorter (3.38 Å) and four longer (3.47 Å) Yb–Ga bond lengths. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.08–3.56 Å. There are a spread of Yb–Ga bond distances ranging from 3.21–3.57 Å. In the sixth Yb site, Yb is bonded in a 12-coordinate geometry to seven Au and nine Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.25–3.53 Å. There are a spread of Yb–Ga bond distances ranging from 3.07–3.31 Å. In the seventh Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ga atoms. There are two shorter (3.07 Å) and four longer (3.29 Å) Yb–Au bond lengths. There are two shorter (3.33 Å) and four longer (3.45 Å) Yb–Ga bond lengths. In the eighth Yb site, Yb is bonded in a 12-coordinate geometry to ten Au and six Ga atoms. There are a spread of Yb–Au bond distances ranging from 3.07–3.61 Å. There are a spread of Yb–Ga bond distances ranging from 3.14–3.42 Å. There are sixteen inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.57–2.74 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to five Yb, one Au, and four Ga atoms. The Au–Au bond length is 3.05 Å. There are a spread of Au–Ga bond distances ranging from 2.56–2.70 Å. In the third Au site, Au is bonded in a 5-coordinate geometry to five Yb and five Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.59–2.71 Å. In the fourth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.63–2.71 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to four Yb, three Au, and three Ga atoms. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.64 Å) and one longer (2.69 Å) Au–Ga bond lengths. In the sixth Au site, Au is bonded in a 6-coordinate geometry to four Yb, four equivalent Au, and four Ga atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Au–Ga bond lengths. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four equivalent Yb, two equivalent Au, and four Ga atoms. Both Au–Au bond lengths are 2.90 Å. There are two shorter (2.63 Å) and two longer (2.69 Å) Au–Ga bond lengths. In the eighth Au site, Au is bonded in a 1-coordinate geometry to four Yb, five Au, and one Ga atom. There are two shorter (2.84 Å) and two longer (2.93 Å) Au–Au bond lengths. The Au–Ga bond length is 2.70 Å. In the ninth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Au–Ga bond lengths. In the tenth Au site, Au is bonded in a 4-coordinate geometry to four Yb and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.87 Å) Au–Ga bond lengths. In the eleventh Au site, Au is bonded in a 7-coordinate geometry to four Yb and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.64–2.70 Å. In the twelfth Au site, Au is bonded in a 10-coordinate geometry to four Yb and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.72 Å) Au–Ga bond lengths. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to five Yb, two equivalent Au, and one Ga atom. The Au–Ga bond length is 2.52 Å. In the fourteenth Au site, Au is bonded in a distorted bent 120 degrees geometry to two equivalent Yb and four equivalent Au atoms. In the fifteenth Au site, Au is bonded in a 8-coordinate geometry to four equivalent Yb and eight Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.76–2.81 Å. In the sixteenth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Au–Ga bond lengths. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Yb, four Au, and one Ga atom. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to five Yb and five Au atoms. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to four Yb, three Au, and one Ga atom. In the ninth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Yb and eight Au atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Au atoms. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb and four Au atoms. In the twelfth Ga site, Ga is bonded in a 5-coordinate geometry to three Yb and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Fe5O18 by Materials Project

Li4Ti4Fe5O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–75°. There are a spread of Li–O bond distances ranging from 2.12–2.45 Å. In the second 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 2.14–2.51 Å. In the third 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 2.13–2.18 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–73°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–79°. There are a spread of Li–O bond distances ranging from 2.09–2.32 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 2.14–2.47 Å. In the seventh 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 2.15–2.47 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–75°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.59 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the tenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe atoms. In the third O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the fourth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2TiFe2 trigonal bipyramids. In the fifth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded to two Li, one Ti, and two equivalent Fe atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 trigonal bipyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two equivalent Fe atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with two equivalent OLi2Fe3 square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, edges with three OLi2Fe3 square pyramids, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the sixteenth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with five OLi2TiFe2 trigonal bipyramids. In the seventeenth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twenty-first O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the twenty-second O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2Ti3 trigonal bipyramids. In the twenty-third O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 tr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5(Fe2O9)2 by Materials Project

Li4Mn5(Fe2O9)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.47 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–74°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–74°. There are a spread of Li–O bond distances ranging from 2.17–2.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.60 Å. In the seventh Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.53 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–74°. There are three shorter (2.17 Å) and two longer (2.24 Å) Li–O bond lengths. There are ten inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There is five shorter (1.93 Å) and one longer (1.96 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–67°. There is one shorter (1.99 Å) and four longer (2.00 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–68°. There is one shorter (1.99 Å) and four longer (2.00 Å) Fe–O bond length. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–67°. There is one shorter (1.98 Å) and four longer (2.00 Å) Fe–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent OLiMn2Fe tetrahedra, corners with two equivalent OLiMn2Fe trigonal pyramids, and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Mn2Fe square pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with four OLiMn2Fe trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two equivalent Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+ and two equivalent Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiMg30O31 by Materials Project

CsLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Cs–O bond distances ranging from 2.44–2.62 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Li–O bond distances ranging from 2.12–2.40 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent LiO6 octahedra, corners with five MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Mg–O bond distances ranging from 1.88–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 1.90–2.32 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.85–2.25 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, an edgeedge with one CsO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mg–O bond distances ranging from 2.09–2.29 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mg–O bond distances ranging from 1.97–2.26 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with seven MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.30 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mg–O bond distances ranging from 2.12–2.42 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 1.95–2.21 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one CsO6 octahedra, corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, edges with seven MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–97°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OLiMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with ten OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OCsMg5 octahedra and edges with nine OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the eleventh O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mg2+ atoms. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg14O15 by Materials Project

CsMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.02 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.06 Å) and four longer (2.07 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.26 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with six MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.04–2.28 Å. In the fifth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. In the sixth Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both Mg–O bond lengths are 2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.08–2.35 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. In the ninth Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. Hf is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent OCs2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OHf2Mg3 trigonal bipyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, and edges with five OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and edges with two OCs2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share corners with three OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the seventh O site, O is bonded to three Mg and two equivalent Hf atoms to form OHf2Mg3 trigonal bipyramids that share corners with three OMg5 square pyramids, corners with four OHf2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with eight OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with four OMg5 square pyramids, a cornercorner with one OHf2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Cs, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with five OCsMg5 octahedra, and edges with six OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. There are two shorter (2.02 Å) and one longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 1.87–2.32 Å. There are a spread of Li–F bond distances ranging from 2.14–2.38 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Li–O bond distances ranging from 1.87–2.42 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. There are a spread of Li–F bond distances ranging from 2.04–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with eight LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. The Li–F bond length is 2.23 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO5F octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. There are one shorter (1.99 Å) and two longer (2.07 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. The Li–F bond length is 2.27 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.97–2.35 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. The V–F bond length is 2.21 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with five LiO5F octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are one shorter (2.21 Å) and one longer (2.22 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5F octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi3V3 octahedra, corners with four FLi6 octahedra, edges with four FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two FLi6 octahedra, corners with four OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with four OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form distorted FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.87 Å) and one longer (2.44 Å) Li–O bond lengths. There are two shorter (2.03 Å) and two longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.17 Å) and two longer (2.22 Å) Li–O bond lengths. There are one shorter (2.02 Å) and two longer (2.08 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.22–2.27 Å. There are two shorter (2.03 Å) and one longer (2.10 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO4F2 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.92–2.42 Å. Both Li–F bond lengths are 2.11 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. There are one shorter (2.03 Å) and two longer (2.09 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.17–2.22 Å. All Li–F bond lengths are 2.07 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are two shorter (1.93 Å) and two longer (2.44 Å) Li–O bond lengths. There are one shorter (2.11 Å) and one longer (2.28 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. The Li–F bond length is 2.24 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.21 Å) and one longer (2.34 Å) Li–O bond lengths. All Li–F bond lengths are 2.05 Å. In the tenth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. All Li–O bond lengths are 2.20 Å. There are one shorter (2.00 Å) and two longer (2.11 Å) Li–F bond lengths. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. The V–F bond length is 2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with four LiO3F3 octahedra, an edgeedge with one LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 1.97–2.02 Å. Both V–F bond lengths are 2.18 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi3V3 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the ninth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi6 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fifth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16(Mo3Ru)3 by Materials Project

Te16(Mo3Ru)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo+2.89+ sites. In the first Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the second Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.84 Å. In the third Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.76–2.88 Å. In the fourth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.85 Å. In the fifth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.88 Å. In the sixth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.84 Å. In the seventh Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.86 Å. In the eighth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the ninth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.88 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.66–2.83 Å. In the second Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share corners with four MoTe5 square pyramids and edges with five MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.68–2.81 Å. In the third Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.65–2.82 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.89+ and two Ru2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two Mo+2.89+ and one Ru2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Mo+2.89+ and two Ru2+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the seventh Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.89+ and two Ru2+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.33–2.77 Å. The Li–Cl bond length is 2.43 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.18 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.72 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.73 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.59–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.83 Å. The Li–Cl bond length is 2.91 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.71 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.09 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.99 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.15 Å) and two longer (2.17 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi3P trigonal pyramids. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Si4+ atom. Cl1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Te8 by Materials Project

V9Te8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded in a 11-coordinate geometry to seven V and four Te atoms. There are a spread of V–V bond distances ranging from 2.47–2.97 Å. There are a spread of V–Te bond distances ranging from 2.73–2.83 Å. In the second V site, V is bonded in a 9-coordinate geometry to five V and four Te atoms. There are a spread of V–V bond distances ranging from 2.46–2.74 Å. There are a spread of V–Te bond distances ranging from 2.74–2.80 Å. In the third V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. The V–V bond length is 2.61 Å. There are a spread of V–Te bond distances ranging from 2.72–2.82 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) V–V bond lengths. There are a spread of V–Te bond distances ranging from 2.71–2.79 Å. In the fifth V site, V is bonded in a distorted square pyramidal geometry to three V and five Te atoms. The V–V bond length is 2.82 Å. There are a spread of V–Te bond distances ranging from 2.70–2.76 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) V–V bond lengths. There are a spread of V–Te bond distances ranging from 2.77–2.85 Å. In the seventh V site, V is bonded in a 9-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.77–3.00 Å. In the eighth V site, V is bonded in a 5-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.72–2.87 Å. In the ninth V site, V is bonded in a 5-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.74–3.04 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the second Te site, Te is bonded in a 6-coordinate geometry to six V atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the fourth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the fifth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the seventh Te site, Te is bonded in a 6-coordinate geometry to six V atoms. In the eighth Te site, Te is bonded in a 6-coordinate geometry to six V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr14As9 by Materials Project

Zr14As9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.85 Å) and two longer (2.90 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent As atoms. All Zr–As bond lengths are 2.78 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.64–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are two shorter (2.78 Å) and three longer (2.79 Å) Zr–As bond lengths. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.80–3.12 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.67–2.86 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.78–3.02 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.84 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.65–2.81 Å. In the tenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.95 Å. In the eleventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.80 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.79 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.75–3.21 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.82 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are three shorter (2.67 Å) and two longer (2.81 Å) Zr–As bond lengths. There are nine inequivalent As sites. In the first As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth As site, As is bonded to seven Zr atoms to form distorted edge-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the seventh As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Si3Os)4 by Materials Project

Y3(OsSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.00–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to six Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.04–3.11 Å. There are twelve inequivalent Os+0.25- sites. In the first Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the second Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the third Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the fourth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the fifth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the sixth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the seventh Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the eighth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the ninth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the tenth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the eleventh Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the twelfth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. There are seven inequivalent Si+0.67- sites. In the first Si+0.67- site, Si+0.67- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Os+0.25-, and four Si+0.67- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. The Si–Os bond length is 2.37 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fourth Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fifth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. In the seventh Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Si–Y bond lengths. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2FeO4 by Materials Project

FeAl2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.98 Å) and three longer (2.01 Å) Fe–O bond length. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.00 Å) and three longer (2.01 Å) Fe–O bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the sixth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.08 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.11 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.09 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.93 Å) and four longer (1.95 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–2.01 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There is five shorter (1.93 Å) and one longer (1.94 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.99 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is two shorter (1.83 Å) and two longer (1.84 Å) Al–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe trigonal pyramids that share corners with nine OAl3Fe tetrahedra and edges with two OAl2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Fe2+ and two Al3+ atoms to form distorted OAl2Fe2 trigonal pyramids that share corners with four OAl3Fe tetrahedra, corners with two OAl3Fe trigonal pyramids, and edges with two OAl2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the sixth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe tetrahedra that share corners with six OAl3Fe tetrahedra, corners with five OAl2Fe2 trigonal pyramids, and edges with two OAl3Fe tetrahedra. In the seventh O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe tetrahedra that share corners with six OAl3Fe tetrahedra, corners with four OAl2Fe2 trigonal pyramids, and edges with two OAl3Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the twelfth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe tetrahedra that share corners with six OAl3Fe tetrahedra, corners with five OAl2Fe2 trigonal pyramids, and edges with two OAl3Fe tetrahedra. In the thirteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the fourteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the fifteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe trigonal pyramids that share corners with three equivalent OAl3Fe tetrahedra, corners with two OAl2Fe2 trigonal pyramids, and edges with three OAl3Fe tetrahedra. In the seventeenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the eighteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the nineteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the twentieth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form corner-sharing OAl3Fe tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Lu3F17 by Materials Project

Sr4Lu3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.81 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.03 Å. There are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.31 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.47 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.59 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.60 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Sr2+ atoms to form a mixture of distorted corner and face-sharing FSr6 octahedra. In the second F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. In the third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr2Lu2 tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the fourth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the seventh F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the ninth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr2Lu2 tetrahedra, and a faceface with one FSr6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the twenty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr2Lu2 tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-ninth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirtieth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr2Lu2 tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the thirty-second F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the thirty-third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr3Lu tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr4 tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Nd2O7 by Materials Project

Nd2Ce2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.45 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share an edgeedge with one CeO7 hexagonal pyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.47 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.43 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.42 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.56 Å. There are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.59 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.40 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.55 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.54 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.67 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.57 Å. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.54 Å. In the eighth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeNd3 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with four OCeNd3 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the seventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe3Nd tetrahedra. In the ninth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with six OCe3Nd tetrahedra. In the tenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the eleventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Nd tetrahedra. In the twelfth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe2Nd2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the twentieth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with three OCe3Nd tetrahedra. In the twenty-third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form distorted OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ce4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with four OCe2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi3F17 by Materials Project

Ba4Bi3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.04 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.17 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.34–2.45 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.32–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.49 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted face and corner-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa2Bi2 tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa2Bi2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa2Bi2 tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa4 tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Bi tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°.

36 MATERIALS SCIENCE↗