Materials Data on CsV3O8 by Materials Project

Abstract

CsV3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.99 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two V5+ atoms. 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 single-bond geometry to one Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.