DOI: 10.17188/1294873
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 five 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 2.46–2.55 Å. There is two shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.03–2.16 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 2.46–2.56 Å. There is two shorter (1.89 Å) and one longer (1.91 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.13 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 two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of V–O bond distances ranging from 1.88–2.06 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 LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 2.00–2.09 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 two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. 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 four FLi5 square pyramids, corners with five OLi2V3 square pyramids, an edgeedge with one FLi5 square pyramid, and edges with seven OLi2V3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fourth 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 FLi5 square pyramids, corners with five OLi2V3 square pyramids, an edgeedge with one FLi5 square pyramid, and edges with seven OLi2V3 square pyramids. In the fifth 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 FLi5 square pyramids, corners with five OLi2V3 square pyramids, an edgeedge with one FLi5 square pyramid, and edges with seven OLi2V3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with four OLi2V3 square pyramids, corners with five FLi5 square pyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven FLi5 square pyramids. In the second F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with four OLi2V3 square pyramids, corners with five FLi5 square pyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven FLi5 square pyramids. In the third F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with four OLi2V3 square pyramids, corners with five FLi5 square pyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven FLi5 square pyramids.