Materials Data on LiVF4 by Materials Project

Abstract

LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent VF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.85–1.96 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with five equivalent LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 1.88–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted 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 one Li1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom.