Materials Data on Li2V3CrO8 by Materials Project

Abstract

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.