Materials Data on Li4V3OF11 by Materials Project

Abstract

Li4V3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.95–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.49 Å. There are a spread of Li–F bond distances ranging from 1.93–2.29 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.42 Å. In the fifth 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 1.92–2.07 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.50 Å. There are a spread of Li–F bond distances ranging from 1.93–2.28 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.95–2.36 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.41 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.08 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of V–F bond distances ranging from 1.90–2.04 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.08 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.93–2.11 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.93–2.11 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted edge-sharing FLi3V trigonal pyramids. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V3+ atoms.