Materials Data on CsVSO6 by Materials Project

Abstract

CsVSO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.60 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom.