Materials Data on CaY4Sb3O14 by Materials Project

Abstract

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.