Materials Data on CsY(SeO3)2 by Materials Project

Abstract

CsY(SeO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and edges with six equivalent YO6 octahedra. There are six shorter (3.30 Å) and six longer (3.52 Å) Cs–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share edges with six equivalent CsO12 cuboctahedra. All Y–O bond lengths are 2.28 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Y3+, and one Se4+ atom.