Materials Data on V2Cu3O11 by Materials Project

Abstract

V2(CuO3)3O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.91 Å) and four longer (2.05 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and two Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Cu atoms. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.