Materials Data on VCdO3 by Materials Project

Abstract

CdVO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent CdO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent CdO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of V–O bond distances ranging from 1.71–2.01 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with four equivalent VO5 trigonal bipyramids, edges with two equivalent CdO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cd–O bond distances ranging from 2.25–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one V4+ and three equivalent Cd2+ atoms to form corner-sharing OVCd3 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V4+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V4+ and one Cd2+ atom.