Materials Data on Li4V3O8 by Materials Project

Abstract

Li4V3O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. All Li–O bond lengths are 2.04 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 four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent V4+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve equivalent OLi3V2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with nine equivalent OLi3V2 square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four equivalent OLi3V2 square pyramids.