Materials Data on ZnCu(WO4)2 by Materials Project

Abstract

CuZn(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.82–2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–O bond distances ranging from 1.97–2.39 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Zn–O bond distances ranging from 2.02–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom.