Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Li–F bond distances ranging from 1.88–1.98 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 27°. There are a spread of V–F bond distances ranging from 1.83–1.97 Å. There are five 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 bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.