Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with five equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–F bond distances ranging from 1.82–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom.