Materials Data on ZnMoO4 by Materials Project

Abstract

ZnMoO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Mo–O bond distances ranging from 1.81–2.18 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Zn–O bond distances ranging from 2.04–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms.