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DOE OSTI2020

Materials Data on Li2Cr3WO8 by Materials Project

Li2WCr3O8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with three CrO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.78–2.01 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CrO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of W–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one W6+, and two Cr+2.67+ atoms to form distorted OLiCr2W tetrahedra that share corners with three OLiCr3 tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, an edgeedge with one OLiCr2W tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+2.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with four OLiCr2W tetrahedra and corners with three equivalent OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one W6+, and two Cr+2.67+ atoms to form distorted OLiCr2W tetrahedra that share corners with three OLiCr2W tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, an edgeedge with one OLiCr2W tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li9Cr3(WO4)7 by Materials Project

Li9Cr3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. There are three inequivalent W+5.43+ sites. In the first W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (1.84 Å) and three longer (2.20 Å) W–O bond lengths. In the second W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the third W+5.43+ site, W+5.43+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with two equivalent WO4 tetrahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.43+, and one Cr3+ atom to form edge-sharing OLi2CrW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W+5.43+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.43+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.43+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.43+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one W+5.43+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Cr(WO4)3 by Materials Project

Li4Cr(WO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. 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 37–40°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form 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 33–39°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form 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 35–40°. There are a spread of W–O bond distances ranging from 1.90–2.08 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W6+, and one Cr2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two W6+ atoms to form a mixture of distorted corner and edge-sharing OLi2W2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one W6+, and one Cr2+ atom to form a mixture of distorted corner and edge-sharing OLi2CrW tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W6+ atoms. In the ninth O2- site, O2- is bonded to two Li1+, one W6+, and one Cr2+ atom to form distorted OLi2CrW trigonal pyramids that share corners with two equivalent OLi2CrW tetrahedra and a cornercorner with one OLi2W2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Cr(WO4)3 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 Li4Cr5WO12 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Cr3WO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li7Cr3(WO8)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCr(WO4)2 by Materials Project

LiCr(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Li–O bond distances ranging from 2.14–2.26 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W6+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CrWO6 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Cr3WO8 by Materials Project

Li2WCr3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.01 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All W–O bond lengths are 2.02 Å. Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr+2.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2W trigonal pyramids, and edges with three equivalent OLiCr2W trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two equivalent Cr+2.67+ atoms to form distorted OLiCr2W trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2W trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2W trigonal pyramids.

36 MATERIALS SCIENCE↗