DOI: 10.17188/1307740
title: Materials Data on LiV2OF5 by Materials Project

description: LiV2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.95 Å) and one longer (2.53 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.60 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 2.00 Å. There are a spread of Li–F bond distances ranging from 1.92–2.46 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.93 Å) and one longer (2.58 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.99–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-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 1.95–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.97 Å. There are a spread of Li–F bond distances ranging from 1.94–2.53 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 2.32 Å. There are a spread of Li–F bond distances ranging from 1.93–2.22 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.93 Å) and one longer (2.58 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.98–2.56 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 1.96–2.60 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.40 Å. There are a spread of Li–F bond distances ranging from 1.89–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-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 1.95–2.57 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.44 Å. There are a spread of Li–F bond distances ranging from 1.93–2.18 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.95 Å) and one longer (2.56 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.62 Å. There are twenty-four 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 32–46°. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.98–2.06 Å. In the second 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 34–41°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.94–2.10 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 28–40°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.99–2.10 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 29–44°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.98–2.06 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 32–41°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 2.00–2.08 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 28–42°. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. In the seventh 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 32–43°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.99–2.05 Å. In the eighth 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 30–45°. The V–O bond length is 1.82 Å. There are a spread of V–F bond distances ranging from 1.95–2.20 Å. In the ninth 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 32–43°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.95–2.10 Å. In the tenth 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 26–43°. The V–O bond length is 1.82 Å. There are a spread of V–F bond distances ranging from 1.98–2.09 Å. In the eleventh 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 35–45°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.00–2.10 Å. In the twelfth 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 29–40°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.96–2.10 Å. In the thirteenth 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 28–42°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.98–2.06 Å. In the fourteenth 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 32–44°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.00–2.06 Å. In the fifteenth 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 34–43°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.98–2.16 Å. In the sixteenth 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 33–44°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.99–2.09 Å. In the seventeenth 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 1.97–2.08 Å. In the eighteenth 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 26–42°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.95–2.07 Å. In the nineteenth 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 29–44°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.98–2.07 Å. In the twentieth 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 28–44°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 1.98–2.15 Å. In the twenty-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 33–43°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.93–2.11 Å. In the twenty-second 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 33–44°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.00–2.11 Å. In the twenty-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 26–40°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.97–2.10 Å. In the twenty-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 26–46°. The V–O bond length is 1.83 Å. There are a spread of V–F bond distances ranging from 1.99–2.10 Å. There are twelve 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 distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are sixty 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 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to 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 distorted trigonal planar geometry to one Li1+ and 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 t