Materials Data on LiV2(OF)3 by Materials Project

Abstract

LiV2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. There are a spread of Li–F bond distances ranging from 2.01–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. There are a spread of Li–F bond distances ranging from 2.01–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.55 Å. There are a spread of Li–F bond distances ranging from 2.00–2.24 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of V–O bond distances ranging from 1.73–1.95 Å. There are a spread of V–F bond distances ranging from 1.95–2.02 Å. In the second V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. There are a spread of V–F bond distances ranging from 1.98–2.06 Å. In the third V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of V–O bond distances ranging from 1.72–1.99 Å. There are a spread of V–F bond distances ranging from 1.99–2.02 Å. In the fourth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of V–O bond distances ranging from 1.71–2.02 Å. There are a spread of V–F bond distances ranging from 2.02–2.25 Å. In the fifth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are a spread of V–F bond distances ranging from 2.04–2.21 Å. In the sixth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. There are a spread of V–F bond distances ranging from 2.01–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and 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 4-coordinate geometry to two Li1+ and two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the seventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms.