Materials Data on Li2VCr3O8 by Materials Project

Abstract

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.