Materials Data on LiVF4 by Materials Project

Abstract

LiVF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four equivalent F1- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Li–F bond length. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–F bond distances ranging from 1.94–2.04 Å. There are two 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 bent 150 degrees geometry to two equivalent V3+ atoms.