Materials Data on Li2VF5 by Materials Project
Li2VF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent VF6 octahedra and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Li–F bond distances ranging from 1.82–2.02 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent VF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, edges with two equivalent VF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Li–F bond distances ranging from 1.93–2.06 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, corners with four equivalent LiF4 trigonal pyramids, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–F bond distances ranging from 1.88–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom.