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 in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.43 Å. V3+ is bonded to six F1- atoms to form distorted edge-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.86–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms.