Materials Data on Li4VF7 by Materials Project

Abstract

Li4VF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five LiF4 tetrahedra and corners with three equivalent VF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.82–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF4 tetrahedra and corners with two equivalent VF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.98 Å. V3+ is bonded to five F1- atoms to form VF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There is three shorter (1.90 Å) and two longer (2.00 Å) V–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom.