Materials Data on LiV2F9 by Materials Project

Abstract

LiV2F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Li–F bond distances ranging from 2.05–2.14 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Li–F bond distances ranging from 2.05–2.14 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–F bond distances ranging from 1.80–2.00 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three equivalent LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of V–F bond distances ranging from 1.81–2.00 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one 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 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 two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in an L-shaped geometry to two V4+ atoms.