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 3-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are one shorter (2.50 Å) and one longer (2.60 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. The Li–F bond length is 2.51 Å. There are eight inequivalent V4+ sites. In the first 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 18–35°. There are a spread of V–O bond distances ranging from 1.68–1.99 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 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 18–35°. There are a spread of V–O bond distances ranging from 1.69–1.99 Å. There are two shorter (1.96 Å) and one longer (2.07 Å) V–F bond lengths. 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 29–44°. There is one shorter (1.73 Å) and one longer (1.86 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.11 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 29–44°. There is one shorter (1.73 Å) and one longer (1.86 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.10 Å. In the fifth 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 18–35°. There are a spread of V–O bond distances ranging from 1.69–1.99 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the sixth 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 29–44°. There is one shorter (1.74 Å) and one longer (1.86 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.09 Å. In the seventh 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 29–44°. There is one shorter (1.73 Å) and one longer (1.86 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.11 Å. In the eighth 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 18–35°. There are a spread of V–O bond distances ranging from 1.69–1.99 Å. There are two shorter (1.96 Å) and one longer (2.07 Å) V–F bond lengths. There are ten 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 distorted 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 trigonal planar geometry to one Li1+ and 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 3-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a distorted 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 bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to 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 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 bent 150 degrees geometry to two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms.