Materials Data on Li5V6O5F19 by Materials Project

Abstract

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 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 1.89–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.11 Å. There are a spread of Li–F bond distances ranging from 1.92–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.25 Å. There are a spread of Li–F bond distances ranging from 1.86–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with three VOF5 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. The Li–O bond length is 2.13 Å. There is two shorter (1.87 Å) and one longer (1.89 Å) Li–F bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.24 Å. There are a spread of Li–F bond distances ranging from 1.85–2.69 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 VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra and an edgeedge with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There is one shorter (1.70 Å) and one longer (2.19 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–1.99 Å. In the second 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 21–34°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.74–1.95 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 23–26°. There is one shorter (1.71 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.89–2.07 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 23–26°. There is one shorter (1.72 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. In the fifth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 21–34°. The V–O bond length is 1.73 Å. There are a spread of V–F bond distances ranging from 1.83–2.08 Å. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There is one shorter (1.69 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one 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 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are nineteen 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 water-like geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. 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 bent 150 degrees geometry to 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 distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.