Materials Data on MnVCuO4 by Materials Project

Abstract

VMnCuO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent CuO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.74 Å) and two longer (1.80 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent CuO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are two shorter (2.20 Å) and four longer (2.21 Å) Mn–O bond lengths. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–74°. There are two shorter (1.93 Å) and two longer (2.27 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Cu1+ atom. In the second O2- site, O2- is bonded to one V5+, two equivalent Mn2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OMn2VCu tetrahedra.