Materials Data on LiV3OF11 by Materials Project

Abstract

LiV3OF11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiV3OF11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.14 Å. There are a spread of Li–F bond distances ranging from 1.81–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.91 Å. There are a spread of Li–F bond distances ranging from 1.89–2.13 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.85–2.04 Å. In the second V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. The V–O bond length is 2.05 Å. There are a spread of V–F bond distances ranging from 1.75–1.98 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of V–F bond distances ranging from 1.87–2.07 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of V–F bond distances ranging from 1.76–1.95 Å. In the fifth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. The V–O bond length is 1.71 Å. There are a spread of V–F bond distances ranging from 1.75–2.20 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of V–F bond distances ranging from 1.77–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.