Materials Data on Li2VF6 by Materials Project

Abstract

Li2VF6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.12 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Li–F bond distances ranging from 1.89–1.94 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.83–1.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.