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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 Cr2(WO4)3 by Materials Project

Cr2(WO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent WO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent WO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr3WO8 by Materials Project

WCr3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.90 Å) and three longer (2.03 Å) W–O bond length. Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr+3.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrWO6 by Materials Project

WCrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is two shorter (1.82 Å) and four longer (1.83 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrWO3 by Materials Project

WCrO3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three WCrO3 sheets oriented in the (0, 0, 1) direction. W3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All W–O bond lengths are 1.81 Å. Cr3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cr–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to one W3+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr(WO4)3 by Materials Project

Cr(WO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of W–O bond distances ranging from 1.92–1.95 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of W–O bond distances ranging from 1.79–2.20 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of W–O bond distances ranging from 1.78–2.23 Å. Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Cr–O bond distances ranging from 1.65–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cr6+ atom.

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↗

DOE OSTI2020

Materials Data on CrWO4 by Materials Project

CrWO4 is Hydrophilite-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 47–51°. There are two shorter (1.97 Å) and four longer (2.03 Å) W–O bond lengths. 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 47–51°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 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 distorted T-shaped 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 Cr2WO6 by Materials Project

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