Materials Data on V2ZnCuO7 by Materials Project

Abstract

ZnCuV2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom.