Materials Data on LiVOF3 by Materials Project

Abstract

LiVOF3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.93–2.70 Å. V4+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.89–2.01 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one V4+ atom. 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 distorted bent 120 degrees geometry to two equivalent Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent V4+ atoms.