Materials Data on Li2VOF4 by Materials Project

Abstract

Li2VOF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.35 Å. There are a spread of Li–F bond distances ranging from 1.92–2.47 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both V–O bond lengths are 1.87 Å. There is two shorter (1.94 Å) and two longer (1.95 Å) V–F bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom.