DOI: 10.17188/1296444
title: Materials Data on Li3V2(O2F)2 by Materials Project

description: Li3V2(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.34–2.54 Å. There are a spread of Li–F bond distances ranging from 1.86–2.03 Å. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–O bond distances ranging from 2.36–2.46 Å. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. There are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with two equivalent LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with four LiO3F3 octahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with two equivalent LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with five OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three equivalent OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the second O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, a cornercorner with one FLi5 trigonal bipyramid, edges with nine OLi2V3 square pyramids, and edges with two equivalent FLi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with four OLi2V3 square pyramids, corners with three equivalent FLi5 trigonal bipyramids, edges with three equivalent OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with five OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with three equivalent OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share a cornercorner with one OLi3V3 octahedra, corners with six OLi2V3 square pyramids, edges with two equivalent OLi3V3 octahedra, edges with two OLi2V3 square pyramids, and edges with two equivalent FLi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms.