Materials Data on LiV(OF)2 by Materials Project

Abstract

LiV(OF)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form edge-sharing LiOF5 octahedra. The Li–O bond length is 2.09 Å. There are a spread of Li–F bond distances ranging from 2.07–2.37 Å. V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.62–1.86 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one V5+ atom.