Materials Data on LiV4OF11 by Materials Project

Abstract

LiV4OF11 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 in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.92 Å) and one longer (2.55 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.94–2.52 Å. There are eight 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 31–43°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 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 32–37°. There are a spread of V–F bond distances ranging from 1.94–2.05 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 34–46°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.95–2.09 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of V–F bond distances ranging from 1.95–2.01 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 1.86 Å. There are a spread of V–F bond distances ranging from 1.98–2.07 Å. In the sixth 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 34–46°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 1.93–2.15 Å. In the seventh V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. In the eighth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of V–F bond distances ranging from 1.93–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 3-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 bent 150 degrees geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to 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 in a bent 150 degrees geometry to two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms.