DOI: 10.17188/1749827
title: Materials Data on Li4V3OF11 by Materials Project

description: Li4V3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–F bond distances ranging from 1.86–2.04 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 (2.14 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Li–F bond distances ranging from 1.90–1.94 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 (1.99 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.54 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.53 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.85 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.15 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.91–2.03 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.86 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.17 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. There are two 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 see-saw-like geometry to two Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.