DOI: 10.17188/1297595
title: Materials Data on LiV2OF5 by Materials Project

description: LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.01–2.09 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Li–O bond length is 2.06 Å. There are a spread of Li–F bond distances ranging from 2.01–2.07 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six VOF5 octahedra and edges with three VOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.03–2.07 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.02–2.11 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.03–2.06 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.02–2.10 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six VOF5 octahedra, and edges with two LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.00–2.11 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four LiOF5 octahedra, corners with six VOF5 octahedra, and an edgeedge with one LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The V–O bond length is 1.86 Å. There are two shorter (2.04 Å) and three longer (2.06 Å) V–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are fifteen 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 distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. 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 planar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms.