Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Li–F bond distances ranging from 1.89–2.20 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.81–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.