Materials Data on Li2VO2F by Materials Project

Abstract

Li2VO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Li–O bond lengths are 2.18 Å. All Li–F bond lengths are 2.07 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO3F3 octahedra, edges with six equivalent LiO3F3 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share corners with three equivalent OLi3V3 octahedra, corners with three equivalent FLi6 octahedra, edges with three equivalent FLi6 octahedra, and edges with nine equivalent OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent OLi3V3 octahedra, edges with six equivalent OLi3V3 octahedra, and edges with six equivalent FLi6 octahedra. The corner-sharing octahedral tilt angles are 4°.