DOI: 10.17188/1295594
title: Materials Data on Li4V2OF7 by Materials Project

description: Li4V2OF7 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four VOF5 octahedra. There are a spread of Li–F bond distances ranging from 2.06–2.11 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 LiOF3 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four VOF5 octahedra. The Li–O bond length is 2.04 Å. There are a spread of Li–F bond distances ranging from 2.05–2.17 Å. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with six LiF6 octahedra and corners with six VOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. The Li–O bond length is 1.93 Å. There are a spread of Li–F bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six LiF6 octahedra and corners with six VOF5 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–F bond distances ranging from 1.94–2.01 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six LiOF3 tetrahedra, edges with two equivalent VOF5 octahedra, and edges with four LiF6 octahedra. The V–O bond length is 2.02 Å. There are a spread of V–F bond distances ranging from 2.09–2.16 Å. In the second V+2.50+ site, V+2.50+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six LiOF3 tetrahedra, edges with two equivalent VOF5 octahedra, and edges with four LiF6 octahedra. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 2.02–2.13 Å. O2- is bonded to two Li1+ and two V+2.50+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with seven FLi3V trigonal pyramids. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V+2.50+ atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent OLi2V2 trigonal pyramids, corners with two FLi2V2 trigonal pyramids, and edges with two FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+2.50+ atom. In the third F1- site, F1- is bonded to two Li1+ and two V+2.50+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with two FLi3V trigonal pyramids, corners with three equivalent OLi2V2 trigonal pyramids, and edges with two FLi2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded to two Li1+ and two V+2.50+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with two equivalent OLi2V2 trigonal pyramids, corners with two FLi3V trigonal pyramids, and edges with two FLi2V2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+2.50+ atom. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+2.50+ atom.