Materials Data on Li3VCr3O8 by Materials Project

Abstract

Li3VCr3O8 crystallizes in the trigonal R-3m 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 VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.16 Å) and four longer (2.17 Å) Li–O bond lengths. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent CrO6 octahedra. All V–O bond lengths are 1.95 Å. Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.03 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 three equivalent Li1+ and three equivalent Cr+2.67+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve equivalent OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+, one V5+, and two equivalent Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with nine equivalent OLi2VCr2 square pyramids, edges with four equivalent OLi3Cr3 octahedra, and edges with four equivalent OLi2VCr2 square pyramids.