Materials Data on LiV4O5F7 by Materials Project

Abstract

LiV4O5F7 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 three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. There are a spread of Li–F bond distances ranging from 2.01–2.39 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 2.01–2.38 Å. There are a spread of Li–F bond distances ranging from 1.97–2.25 Å. There are eight 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 16–39°. There are a spread of V–O bond distances ranging from 1.68–2.13 Å. There are a spread of V–F bond distances ranging from 1.95–2.01 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 28–39°. There are a spread of V–O bond distances ranging from 1.72–2.03 Å. There are a spread of V–F bond distances ranging from 1.97–2.15 Å. In the third 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 25–39°. There is one shorter (1.70 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.04 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 23–45°. There is one shorter (1.72 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.02 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 16–41°. There are a spread of V–O bond distances ranging from 1.69–1.76 Å. There are a spread of V–F bond distances ranging from 2.08–2.19 Å. In the sixth 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 23–37°. There are a spread of V–O bond distances ranging from 1.86–1.96 Å. There are one shorter (2.02 Å) and two longer (2.05 Å) V–F bond lengths. In the seventh 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 28–45°. There is one shorter (1.70 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–2.13 Å. In the eighth 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 24–39°. There is one shorter (1.70 Å) and one longer (2.07 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and 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 3-coordinate geometry to one Li1+ and 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 distorted bent 150 degrees geometry to 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 distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar 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. In the tenth 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 bent 150 degrees geometry to 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 bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one 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. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms.