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DOE OSTI2020

Materials Data on Y2Si2O7 by Materials Project

Y2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.21–2.43 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.75 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.80 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.60 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.44 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.76 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.47 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.81 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.63 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Y3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al19Ni5 by Materials Project

Al19Ni5Y3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.11–3.35 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.34 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.41 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.43 Å. In the sixth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.41 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.78 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. In the tenth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. There are thirty-eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. The Al–Al bond length is 3.16 Å. In the seventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.20 Å. In the ninth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.90 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.17 Å. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the thirteenth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.09 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the sixteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.78 Å. In the eighteenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are two shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.69 Å. In the twenty-second Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.76 Å. In the twenty-fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. The Al–Al bond length is 2.88 Å. In the twenty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. The Al–Al bond length is 3.05 Å. In the twenty-sixth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. The Al–Al bond length is 3.18 Å. In the twenty-eighth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.83 Å. In the twenty-ninth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the thirtieth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-third Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the thirty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. In the thirty-sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-eighth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Au2 by Materials Project

Au2Te3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with three AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Au–Te bond distances ranging from 2.70–3.33 Å. In the second Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.67–3.30 Å. In the third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Au–Te bond distances ranging from 2.72–3.38 Å. In the fourth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Au–Te bond distances ranging from 2.74–3.21 Å. In the fifth Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Au–Te bond distances ranging from 2.72–3.26 Å. In the sixth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Au–Te bond distances ranging from 2.71–3.25 Å. In the seventh Au3+ site, Au3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.88–3.10 Å. In the eighth Au3+ site, Au3+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.86–3.24 Å. In the ninth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Au–Te bond distances ranging from 2.78–2.96 Å. In the tenth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.67–3.21 Å. In the eleventh Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Au–Te bond distances ranging from 2.79–2.91 Å. In the twelfth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with three AuTe5 square pyramids. There are a spread of Au–Te bond distances ranging from 2.74–3.22 Å. In the thirteenth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, and edges with six AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Au–Te bond distances ranging from 2.73–3.21 Å. In the fourteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.73–3.06 Å. In the fifteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Au–Te bond distances ranging from 2.72–3.28 Å. In the sixteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with eight AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.73–3.14 Å. In the seventeenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Au–Te bond distances ranging from 2.73–3.18 Å. In the eighteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe5 square pyramids and edges with six AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.17 Å. In the nineteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Au–Te bond distances ranging from 2.73–3.10 Å. In the twentieth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Au–Te bond distances ranging from 2.72–3.22 Å. In the twenty-first Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Au–Te bond distances ranging from 2.77–3.17 Å. In the twenty-second Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Au–Te bond distances ranging from 2.75–3.01 Å. In the twenty-third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.75–3.07 Å. In the twenty-fourth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.81–3.19 Å. There are thirty-six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.09 Å. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the twelfth Te2- site, Te2- is bonded to six Au3+ atoms to form distorted TeAu6 octahedra that share edges with two TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Au3+ atoms. In the sixteenth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share a cornercorner with one TeAu5 square pyramid and edges with two TeAu6 octahedra. In the seventeenth Te2- site, Te2- is bonded in a distorted water-like geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.01 Å. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twentieth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with two TeAu6 octahedra and edges with two TeAu5 square pyramids. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ and one Te2- atom. The Te–Te bond length is 3.34 Å. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twenty-fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Au3+ and four Te2- atoms. The Te–Te bond length is 2.84 Å. In the twenty-fifth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the twenty-sixth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share corners with two TeAu5 square pyramids and edges with two TeAu6 octahedra. In the twenty-seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au3+ and one Te2- atom. In the twenty-eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the twenty-ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Au3+ and two Te2- atoms. In the thirtieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the thirty-first Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirty-second Te2- site, Te2- is bonded in a 2-coordin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6U2W4O21 by Materials Project

Rb6U2W4O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.30 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.57 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.08 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.35 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.54 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.48 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.31 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.55 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.50 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.78–1.84 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. In the seventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share edges with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–2.05 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Cd4Bi7)2 by Materials Project

Ba11(Cd4Bi7)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.17 Å. In the second Ba site, Ba is bonded to two equivalent Cd and six Bi atoms to form distorted BaCd2Bi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra and faces with three BaCd2Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (4.06 Å) and one longer (4.10 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.50–3.78 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.02 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to five Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–4.20 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.05 Å. There are a spread of Ba–Bi bond distances ranging from 3.68–3.86 Å. In the sixth Ba site, Ba is bonded to four Cd and six Bi atoms to form a mixture of distorted face and corner-sharing BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Cd bond distances ranging from 4.10–4.13 Å. There are a spread of Ba–Bi bond distances ranging from 3.61–3.70 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.17 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–3.84 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.04 Å. In the tenth Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Bi bond distances ranging from 3.49–3.77 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.06 Å. There are a spread of Ba–Bi bond distances ranging from 3.71–3.87 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.17 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.15 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.19 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.10 Å. In the fifth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.17 Å. In the sixth Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.16 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.03–3.16 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.11 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. The Bi–Bi bond length is 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the thirteenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the fourteenth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.38 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.47 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.49 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.82 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.42 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.47 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.10–2.32 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Lu–O bond distances ranging from 2.20–2.27 Å. In the ninth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.12–2.40 Å. In the tenth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two TiO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Lu–O bond distances ranging from 2.19–2.51 Å. In the eleventh Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.57 Å. In the twelfth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.51 Å. In the thirteenth Lu3+ site, Lu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.09–2.44 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.13–2.47 Å. In the fifteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.55 Å. In the sixteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.78 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.30 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LuO6 octahedra, corners with two TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.08 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form OLu2Ti2 tetrahedra that share corners with three OLu4 tetrahedra and an edgeedge with one OLu2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with seven OLu3Ti tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with three OLu2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti trigonal pyramids that share corners with eight OLu4 tetrahedra and edges with three OLu2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLu2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the tenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with seven OLu4 tetrahedra and edges with three OLu2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with seven OLu3Ti tetrahedra, a cornercorner with one OLu3Ti trigonal pyramid, and edges with two OLu2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Lu3+ atoms. In the twenty-first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded to two Lu3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLu3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 tetrahedra that share corners with four OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with five OLu3Ti tetrahedra, edges with three OLu4 tetrahedra, and an edgeedge with one OLu3Ti trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLu3Ti tetrahedra. In the thirty-third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with four OLu3Ti tetrahedra and an edgeedge with one OLu4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Lu3+ atoms to form corner-sharing OLu4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ti4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy10Ti6O27 by Materials Project

Dy10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.51 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO7 hexagonal pyramid, edges with two TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.24–2.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.63 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.72 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Dy–O bond distances ranging from 2.22–2.50 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.56 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted edge-sharing DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.19–2.35 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.34 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.38 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Dy–O bond distances ranging from 2.23–2.33 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.63 Å. In the twelfth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO8 hexagonal bipyramid, corners with two equivalent TiO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.65 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.64 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.93 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.43 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.30 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, and edges with two equivalent ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four ODy3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with three ODy2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 trigonal pyramids that share corners with three ODy4 tetrahedra and edges with five ODy3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with three ODy2Ti2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, edges with two equivalent ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with four ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra, an edgeedge with one ODy3Ti tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with six ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with five ODy2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with fourteen ODy4 tetrahedra and edges with two equivalent ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eleven ODy3Ti tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and edges with four ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiO3 by Materials Project

Li2TiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.24 Å. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the second Li1+ site, Li1+ is bonded to two Ti4+ and six O2- atoms to form distorted LiTi2O6 hexagonal bipyramids that share corners with four equivalent TiLi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are one shorter (2.25 Å) and one longer (2.26 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.09–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.22 Å. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.10 Å) and one longer (2.20 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. In the fifth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.15 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.23 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.08 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.14 Å) and one longer (2.24 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.34 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share edges with two equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.39 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.28 Å. In the seventh Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share corners with four equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.96–2.37 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.35 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa11Mg3Ga9O34 by Materials Project

SrMg3La11Ga9O34 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.95 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.08 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.48 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.54 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.59 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.61 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.59 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.59 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.59 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.60 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.56 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.82–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ga–O bond distances ranging from 1.90–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.94–2.06 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNd2Ti2ZnO9 by Materials Project

CaNd2Ti2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.83 Å. There are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.78 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.77 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ti–O bond distances ranging from 1.89–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Ti–O bond distances ranging from 1.89–2.24 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Zn–O bond distances ranging from 2.10–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Zn–O bond distances ranging from 2.09–2.23 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Zn–O bond distances ranging from 2.11–2.14 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OCaNdTiZn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5ZrTe8 by Materials Project

Hf5ZrTe8 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the second Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the third Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the fifth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–3.00 Å. In the sixth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the eighth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the ninth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.99 Å. In the tenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.98 Å. In the eleventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the twelfth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the thirteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.86–3.00 Å. In the fifteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the sixteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventeenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the eighteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the nineteenth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the twentieth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the second Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.00 Å. In the third Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the fourth Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.02 Å. There are thirty-two inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to three Hf and one Zr atom. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two Hf and two Zr atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the fifth Te site, Te is bonded to four Hf atoms to form distorted TeHf4 trigonal pyramids that share corners with two TeHf4Zr2 pentagonal pyramids, edges with three TeHf5Zr pentagonal pyramids, and an edgeedge with one TeHf4 trigonal pyramid. In the sixth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the seventh Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the eighth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the ninth Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid, an edgeedge with one TeHf4 trigonal pyramid, and faces with two TeHf4Zr2 pentagonal pyramids. In the tenth Te site, Te is bonded to four Hf and two Zr atoms to form distorted face-sharing TeHf4Zr2 pentagonal pyramids. In the eleventh Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid and faces with two TeHf4Zr2 pentagonal pyramids. In the twelfth Te site, Te is bonded to six Hf atoms to form distorted TeHf6 pentagonal pyramids that share edges with two TeHf4 trigonal pyramids and faces with two TeHf5Zr pentagonal pyramids. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTlGeSe4 by Materials Project

LaTlGeSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.39 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.37 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.39 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.37 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.38 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.38 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.39 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.12–3.35 Å. There are eight inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.92 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.92 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.55 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.55 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.53 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.53 Å. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.42 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two Tl1+, and one Ge4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, three Tl1+, and one Ge4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the twenty-eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to two La3+, two Tl1+, and one Ge4+ atom. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPO4 by Materials Project

AlPO4 is Low Tridymite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three PO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.65–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.67–1.91 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.67–1.92 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.69–2.08 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.69–1.99 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.68–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.67–1.94 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.70–1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.70–1.96 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three PO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.46–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10Ti6O27 by Materials Project

Tm10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted edge-sharing TmO7 hexagonal pyramids. There are a spread of Tm–O bond distances ranging from 2.17–2.48 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.71 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.39 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.52 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.84 Å. In the seventh Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra and an edgeedge with one TmO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. In the eighth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.12–2.33 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.14–2.81 Å. In the tenth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.43 Å. In the eleventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.58 Å. In the thirteenth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.62 Å. In the fourteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.80 Å. In the fifteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.56 Å. In the sixteenth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.14–2.41 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and a cornercorner with one TmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.37 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with fourteen OTm3Ti tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OTm3Ti tetrahedra. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with nine OTm4 tetrahedra and edges with two OTm2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OTm3Ti tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with seven OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with five OTm4 tetrahedra and edges with five OTm3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with nine OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twentieth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with eight OTm4 tetrahedra and a cornercorner with one OTm2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with six OTm4 tetrahedra and an edgeedge with one OTm3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with four OTm4 tetrahedra and edges with three OTm2Ti2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share a cornercorner with one VS6 octahedra, corners with three MoS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–88°. There are a spread of V–S bond distances ranging from 2.32–2.44 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the third V4+ site, V4+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with two MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of V–S bond distances ranging from 2.30–2.38 Å. In the fourth V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.27–2.77 Å. In the fifth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two VS5 trigonal bipyramids, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one MoS6 octahedra, edges with two MoS5 square pyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of V–S bond distances ranging from 2.38–2.68 Å. In the sixth V4+ site, V4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.80 Å. In the seventh V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.84 Å. In the eighth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent MoS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. There are sixteen inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one MoS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Mo–S bond distances ranging from 2.33–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two equivalent VS5 trigonal bipyramids, edges with two MoS6 octahedra, and edges with two MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Mo–S bond distances ranging from 2.29–2.59 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, and edges with three MoS6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Mo–S bond distances ranging from 2.31–2.58 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 31–77°. There are a spread of Mo–S bond distances ranging from 2.33–2.52 Å. In the fifth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two MoS5 square pyramids, corners with two equivalent VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, an edgeedge with one MoS5 trigonal bipyramid, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Mo–S bond distances ranging from 2.34–2.52 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.99 Å. In the seventh Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. In the eighth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.85 Å. In the ninth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mo–S bond distances ranging from 2.36–2.64 Å. In the tenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.93 Å. In the eleventh Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.67 Å. In the twelfth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the thirteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS6 octahedra, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–S bond distances ranging from 2.37–2.70 Å. In the fourteenth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Mo–S bond distances ranging from 2.38–2.72 Å. In the fifteenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.32–2.93 Å. In the sixteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.68 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the third S2- site, S2- is bonded to one V4+ and three Mo2+ atoms to form distorted edge-sharing SVMo3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth S2- site, S2- is bonded to four Mo2+ atoms to form distorted edge-sharing SMo4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V4+ and two Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three V4+ and three Mo2+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-sixth S2- site, S2- is bonded to two V4+ and three Mo2+ atoms to form distorted edge-sharing SV2Mo3 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the twenty-eighth S2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Bi2O7 by Materials Project

Cd4Bi2O7 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, corners with two BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cd–O bond distances ranging from 2.28–2.37 Å. In the third Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.53 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.98 Å. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with three BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.16–2.38 Å. In the seventh Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO6 octahedra, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cd–O bond distances ranging from 2.25–2.52 Å. In the eighth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share a cornercorner with one CdO5 square pyramid, corners with two BiO5 square pyramids, an edgeedge with one BiO6 octahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.26–2.54 Å. In the ninth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the tenth Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.37 Å. In the eleventh Cd2+ site, Cd2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.36 Å. In the twelfth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.09–2.35 Å. In the thirteenth Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.15–2.41 Å. In the fourteenth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.84 Å. In the fifteenth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.53 Å. In the sixteenth Cd2+ site, Cd2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.39 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with two BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.21–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, and a cornercorner with one CdO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one BiO6 pentagonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO5 trigonal bipyramid, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Bi–O bond distances ranging from 2.17–2.56 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO5 trigonal bipyramid, an edgeedge with one CdO4 trigonal pyramid, and a faceface with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with five OCd3Bi tetrahedra, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with two OCd3Bi tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the third O2- site, O2- is bonded to four Cd2+ atoms to form OCd4 tetrahedra that share corners with five OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, a cornercorner with one OCd3Bi trigonal pyramid, and edges with two OCd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with two OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi trigonal pyramids that share corners with five OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 trigonal pyramids that share corners with six OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd3Bi trigonal pyramids, and an edgeedge with one OCd4Bi trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with three OCd2Bi2 tetrahedra, corners with three OCd2Bi2 trigonal pyramids, an edgeedge with one OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi tetrahedra that share corners with four OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with three OCd3Bi trigonal pyramids, an edgeedge with one OCdBi3 tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form distorted OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd2Bi2 trigonal pyramids, an edgeedge with one OCd4Bi trigonal bipyramid, and an edgeedge with one OCd3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd3Bi trigonal pyramids, an edgeedge with one OCd2Bi2 tetrahedra, edges with two OCd4Bi trigonal bipyramids, and an edgeedge with one OCd2Bi2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal pyramids that share corners with four OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with three OCd3Bi tetrahedra, a cornercorner with one OCd3Bi2 trigonal bipyramid, and a cornercorner with one OCd2Bi2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Cd2+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er18Ti14O55 by Materials Project

Er18Ti14O55 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Er sites. In the first Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Er–O bond distances ranging from 2.17–2.29 Å. In the second Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.28 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.19–2.65 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.12–2.36 Å. In the fifth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.68 Å. In the sixth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.66 Å. In the seventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with three ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.61 Å. In the eighth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.11–2.41 Å. In the ninth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.51 Å. In the tenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.50 Å. In the eleventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.21–2.51 Å. In the twelfth Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the thirteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with four ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.51 Å. In the fourteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.17–2.58 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two Er and two Ti atoms. In the sixth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two equivalent Ti atoms. In the eighth O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two Ti atoms. In the tenth O site, O is bonded to three Er and one Ti atom to form a mixture of distorted corner and edge-sharing OEr3Ti tetrahedra. In the eleventh O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twelfth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fourteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the sixteenth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the seventeenth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Er and two equivalent Ti atoms. In the nineteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-first O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the twenty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Er and two Ti atoms. In the twenty-fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with eleven OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-eighth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the thirtieth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-first O site, O is bonded to four Er atoms to form OEr4 tetrahedra that share corners with fifteen OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirty-third O site, O is bonded to three Er and one Ti atom to form distorted OEr3Ti tetrahedra that share corners with eleven OEr3Ti tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-fourth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with three OEr4 tetrahedra. In the thirty-fifth O site, O is bonded to three Er and one Ti atom to form OEr3Ti tetrahedra that share corners with ten OEr3Ti tetrahedra and edges with five OEr4 tetrahedra. In the thirty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-seventh O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with ten OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-eighth O

36 MATERIALS SCIENCE↗