Materials Data on LiVOF3 by Materials Project

Abstract

LiVOF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. All Li–F bond lengths are 1.96 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. 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 39–42°. There is one shorter (1.70 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.03 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 Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms.