Materials Data on CrMoO4 by Materials Project

Abstract

CrMoO4 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.94 Å) and four longer (2.03 Å) Mo–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Cr2+ atom.