Materials Data on Li2VF5 by Materials Project

Abstract

Li2VF5 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 four F1- atoms. There are three shorter (1.94 Å) and one longer (2.40 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.16 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.91–2.00 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom.