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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2VCr3O8 by Materials Project

Li2VCr3O8 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 to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.13–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with two LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr3+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with three OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with three OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two V5+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, two V5+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two OLi2Cr3 square pyramids, edges with five OLi2VCr2 square pyramids, and edges with two OLiCr3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCr3O8 by Materials Project

Li2VCr3O8 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 VO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.95 Å) and three longer (2.03 Å) Li–O bond length. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All V–O bond lengths are 1.92 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 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 Cr3+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCr3O8 by Materials Project

Li2VCr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. There is four shorter (1.89 Å) and two longer (1.93 Å) V–O bond length. 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 LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.01 Å) and four longer (2.05 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and two equivalent Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with five equivalent OLi2VCr2 square pyramids and edges with four equivalent OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with five equivalent OLi2Cr3 square pyramids and edges with four equivalent OLi2VCr2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCr3O8 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↗