Materials Data on VCuO3 by Materials Project

Abstract

CuVO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form distorted VO6 octahedra that share corners with nine equivalent CuO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is three shorter (1.82 Å) and three longer (2.07 Å) V–O bond length. Cu1+ is bonded to six equivalent O2- atoms to form distorted CuO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent CuO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (2.04 Å) and three longer (2.28 Å) Cu–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two equivalent Cu1+ atoms.