Materials Data on CaV2O5 by Materials Project

Abstract

CaV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. V4+ 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 1.69–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent V4+ atoms to form corner-sharing OCa2V2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one V4+ atom.