Materials Data on CeVO4 by Materials Project

Abstract

CeVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.42 Å. V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.74–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one V5+ atom. In the second O2- site, O2- is bonded to three equivalent Ce3+ and one V5+ atom to form a mixture of edge and corner-sharing OCe3V tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce3+ and one V5+ atom.