Materials Data on Li3VF6 by Materials Project

Abstract

Li3VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.96–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom.