Materials Data on ZnMoO3 by Materials Project

Abstract

ZnMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mo4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom.