Materials Data on Zn2CuWO6 by Materials Project

Abstract

WCuZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one W6+, one Cu2+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2CuW trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and two equivalent Zn2+ atoms.