Materials Data on Zn2MoWO6 by Materials Project

Abstract

WMoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of W–O bond distances ranging from 1.98–2.09 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–83°. There are a spread of Zn–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W2+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W2+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded to one W2+, one Mo6+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2MoW tetrahedra.