Materials Data on Li3V2(O2F)2 by Materials Project

Abstract

Li3V2(O2F)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 three equivalent LiO3F3 octahedra, corners with three equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 2.33–2.44 Å. There is one shorter (1.92 Å) and two longer (2.00 Å) Li–F bond length. In the second 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 equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with six equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are one shorter (2.31 Å) and two longer (2.45 Å) Li–O bond lengths. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–F bond length. There are two 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 equivalent LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. There are three 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, 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. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with four OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three equivalent OLi3V3 octahedra, edges with four equivalent OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, corners with three equivalent FLi5 trigonal bipyramids, edges with nine OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the second F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share corners with three equivalent OLi3V3 octahedra, corners with four OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with two equivalent FLi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–19°.