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DOE OSTI2020

Materials Data on CrWO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrWO4 by Materials Project

CrWO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of W–O bond distances ranging from 1.95–2.06 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are three 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 3-coordinate 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrWO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗