DOI: 10.17188/1306312
title: Materials Data on Li5V6O5F19 by Materials Project

description: Li5V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.32 Å. There are a spread of Li–F bond distances ranging from 1.86–2.59 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and three F1- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.84–1.94 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.87–2.51 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Li–O bond lengths. There is one shorter (1.90 Å) and two longer (1.92 Å) Li–F bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.87–2.55 Å. There are six inequivalent V4+ sites. In the first 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 33–37°. There is one shorter (1.71 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.86–2.12 Å. In the second 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 33–38°. There is one shorter (1.72 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.13 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 26–35°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.76–1.95 Å. In the fourth 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 33–37°. There is one shorter (1.71 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.86–2.13 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 33–38°. There is one shorter (1.71 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the sixth 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 26–35°. The V–O bond length is 1.72 Å. There are a spread of V–F bond distances ranging from 1.86–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and 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 two Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V4+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and 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 bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. 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 bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms.