Materials Data on VCrO3 by Materials Project

Abstract

V(CrO3) is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are three shorter (2.02 Å) and three longer (2.10 Å) V–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent CrO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.01 Å) and three longer (2.08 Å) Cr–O bond lengths. O2- is bonded to two equivalent V3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids.