Materials Data on LiVCrO4 by Materials Project

Abstract

LiVCrO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.05 Å) and four longer (2.12 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.79 Å) and two longer (1.90 Å) V–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (2.02 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 in a rectangular see-saw-like geometry to two equivalent Li1+, one V5+, and one Cr2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Cr2+ atoms.