DOI: 10.17188/1653537
title: Materials Data on LiV3O3F7 by Materials Project

description: LiV3O3F7 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 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.13 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 2.25 Å. There are a spread of Li–F bond distances ranging from 1.90–2.08 Å. There are six inequivalent V4+ sites. In the first 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 16–42°. There are a spread of V–O bond distances ranging from 1.68–2.15 Å. There are a spread of V–F bond distances ranging from 1.88–2.02 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. There is one shorter (1.98 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.02 Å. In the third 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 7–48°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.93–2.08 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–41°. There is one shorter (1.68 Å) and one longer (1.73 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.85–2.05 Å. In the fifth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There is one shorter (1.68 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.02 Å. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There is one shorter (1.69 Å) and one longer (1.99 Å) V–O bond length. There are three shorter (1.94 Å) and one longer (2.14 Å) V–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two V4+ atoms. 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 distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a distorted linear 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 a distorted bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to two V4+ atoms.