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DOE OSTI2020

Materials Data on Li2V3CrO8 by Materials Project

Li2V3CrO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are two shorter (2.13 Å) and four longer (2.24 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three VO6 octahedra, and edges with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of V–O bond distances ranging from 1.91–2.09 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V4+, and two equivalent Cr2+ atoms to form OLi2VCr2 square pyramids that share corners with two equivalent OLi2VCr2 square pyramids, corners with three OLiV2Cr trigonal pyramids, edges with five OLi2V2Cr square pyramids, and edges with two equivalent OLiV2Cr trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three V4+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with five OLiV2Cr trigonal pyramids, edges with five OLi2V3 square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, two equivalent V4+, and one Cr2+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, corners with four OLiV2Cr trigonal pyramids, edges with five OLi2V2Cr square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Cr2+ atom to form OLiV2Cr trigonal pyramids that share corners with seven OLi2VCr2 square pyramids, a cornercorner with one OLiV2Cr trigonal pyramid, edges with three OLi2V2Cr square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V4+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two OLiV2Cr trigonal pyramids, edges with five OLi2V3 square pyramids, and edges with two equivalent OLiV2Cr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Cr2+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with seven OLi2VCr2 square pyramids, edges with three OLi2V3 square pyramids, and an edgeedge with one OLiV2Cr trigonal pyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3CrO8 by Materials Project

Li2V3CrO8 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 CrO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.97 Å) Li–O bond length. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.04–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom. In the third O2- site, O2- is bonded to one Li1+, two V4+, and one Cr2+ atom to form distorted OLiV2Cr tetrahedra that share corners with three OLiV3 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, an edgeedge with one OLiV2Cr tetrahedra, and an edgeedge with one OLiV2Cr trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Cr tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Cr trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3CrO8 by Materials Project

Li2V3CrO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.21–2.29 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four LiO6 octahedra and edges with six VO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V4+ atoms to form OLi2V3 square pyramids that share corners with five equivalent OLi2V3 square pyramids and edges with four equivalent OLi2V2Cr square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom. In the third O2- site, O2- is bonded to two Li1+, two V4+, and one Cr2+ atom to form OLi2V2Cr square pyramids that share corners with five equivalent OLi2V2Cr square pyramids and edges with four equivalent OLi2V3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3CrO8 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