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DOE OSTI2020

Materials Data on Ca2YSbO5 by Materials Project

Ca2YSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.69 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent YO4 tetrahedra and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share a cornercorner with one SbO5 square pyramid, corners with two equivalent YO4 tetrahedra, and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one YO4 tetrahedra and corners with two CaO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaY4Sb3O14 by Materials Project

CaY4Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.86 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.80 Å. In the third Y site, Y is bonded to eight O atoms to form YO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.20–2.54 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are four shorter (2.04 Å) and two longer (2.05 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. All Sb–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with two equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the second O site, O is bonded to two Y and two Sb atoms to form distorted OY2Sb2 trigonal pyramids that share corners with six OCaY2Sb tetrahedra, corners with six equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fourth O site, O is bonded to one Ca, two equivalent Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Y and two equivalent Sb atoms.

36 MATERIALS SCIENCE↗