Materials Data on CrWO4 by Materials Project

Abstract

CrWO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Fmmm 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 WO6 octahedra that share corners with eight CrO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.95 Å) and four longer (2.04 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight CrO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.95 Å) and four longer (2.04 Å) W–O bond length. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.02 Å) and four longer (2.04 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.02 Å) and four longer (2.04 Å) Cr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr2+ atoms.