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 four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Li–F bond distances ranging from 1.91–1.98 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–F bond distances ranging from 1.85–1.93 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.