Materials Data on LiV2OF7 by Materials Project

Abstract

LiV2OF7 crystallizes in the monoclinic Pc 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 1.93–2.34 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and four F1- atoms to form corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.81 Å. There are a spread of V–F bond distances ranging from 1.81–1.91 Å. In the second V4+ site, V4+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.80 Å. There are a spread of V–F bond distances ranging from 1.79–2.06 Å. O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom.