Materials Data on LiVOF3 by Materials Project

Abstract

LiVOF3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 2.07 Å. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–F bond length. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There is one shorter (1.67 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.98–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom.