Materials Data on Li2VOF4 by Materials Project

Abstract

Li2VOF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–1.97 Å. V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both V–O bond lengths are 1.83 Å. There is two shorter (1.92 Å) and two longer (2.01 Å) V–F bond length. O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V4+ atom.