Materials Data on Li2VO2F3 by Materials Project

Abstract

Li2VO2F3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Li–O bond lengths are 2.09 Å. There are one shorter (1.98 Å) and one longer (2.12 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four equivalent O2- and one F1- atom. There are two shorter (2.00 Å) and two longer (2.44 Å) Li–O bond lengths. The Li–F bond length is 1.88 Å. V5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–O bond lengths are 1.68 Å. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. O2- is bonded in a 4-coordinate geometry to three Li1+ and one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V5+ atom.