Materials Data on VCuO3 by Materials Project

Abstract

CuVO3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Cu–O bond lengths are 2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and two Cu1+ atoms.