Materials Data on VCr(CuO2)2 by Materials Project

Abstract

VCr(CuO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent VO6 octahedra and edges with four equivalent CrO6 octahedra. There are four shorter (2.04 Å) and two longer (2.09 Å) V–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with four equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, two equivalent Cr3+, and one Cu1+ atom to form distorted OVCr2Cu trigonal pyramids that share corners with five equivalent OV2CrCu tetrahedra, corners with five equivalent OVCr2Cu trigonal pyramids, edges with two equivalent OV2CrCu tetrahedra, and an edgeedge with one OVCr2Cu trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent V3+, one Cr3+, and one Cu1+ atom to form distorted OV2CrCu tetrahedra that share corners with five equivalent OV2CrCu tetrahedra, corners with five equivalent OVCr2Cu trigonal pyramids, an edgeedge with one OV2CrCu tetrahedra, and edges with two equivalent OVCr2Cu trigonal pyramids.