Materials Data on Li3VF6 by Materials Project

Abstract

Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.41 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with three equivalent VF6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.41 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with three equivalent LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom.