Materials Data on V4Zn3Cu3O22 by Materials Project

Abstract

V4Zn3(CuO6)3(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one V4Zn3(CuO6)3 framework. In the V4Zn3(CuO6)3 framework, there are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four ZnO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, corners with four 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 1.73–1.79 Å. There are three 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, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.18 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.15 Å. In the third 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 ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.15 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.21 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one V and two Cu atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms.