DOI: 10.17188/1294868
title: Materials Data on Li3V2(O2F)2 by Materials Project

description: Li3V2(O2F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.32–2.51 Å. There are a spread of Li–F bond distances ranging from 1.90–1.99 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 LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.34–2.49 Å. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the third 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 2.22–2.54 Å. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.57 Å. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.31 Å) and one longer (2.41 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.29–2.36 Å. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the seventh 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 five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.22–2.46 Å. There are a spread of Li–F bond distances ranging from 1.90–2.02 Å. In the eighth 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 2.28–2.56 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three LiO3F3 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–O bond distances ranging from 2.25–2.38 Å. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. There are six 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 three LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of V–O bond distances ranging from 1.92–2.01 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 four LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with five OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with three OLi2V3 square pyramids, edges with four OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with two OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. 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 FLi5 square pyramid, corners with five OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with two equivalent FLi5 trigonal bipyramids, corners with two equivalent OLiV3 trigonal pyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with six OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to one Li1+ and three V+3.50+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with five OLi2V3 square pyramids, edges with three OLi3V3 octahedra, and edges with two OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with three OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, corners with two equivalent FLi5 trigonal bipyramids, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh 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 FLi5 square pyramids, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with three OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the ninth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share a cornercorner with one FLi5 square pyramid, corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two equivalent OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with seven OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with two OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with three OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. In the twelfth 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, a cornercorner with one FLi5 square pyramid, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with three OLi3V3 octahedra, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with two OLi3V3 octahedra, edges with two OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–28°. In the second F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the third F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share corners with five OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with two equi