Materials Data on LiVOF3 by Materials Project

Abstract

LiVOF3 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.27 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.71 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.