Materials Data on Li2VO2F by Materials Project

Abstract

Li2VO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four equivalent LiO4F2 octahedra, edges with five equivalent VO4F2 octahedra, and edges with seven equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. Both Li–F bond lengths are 2.28 Å. V3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four equivalent LiO4F2 octahedra, edges with two equivalent VO4F2 octahedra, and edges with ten equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All V–O bond lengths are 2.01 Å. Both V–F bond lengths are 2.10 Å. O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with two equivalent FLi4V2 octahedra, corners with four equivalent OLi4V2 octahedra, edges with five equivalent FLi4V2 octahedra, and edges with seven equivalent OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. F1- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form FLi4V2 octahedra that share corners with two equivalent FLi4V2 octahedra, corners with four equivalent OLi4V2 octahedra, edges with two equivalent FLi4V2 octahedra, and edges with ten equivalent OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.