Materials Data on LiV2O3F by Materials Project

Abstract

LiV2O3F is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with six VO5F octahedra and edges with three VO5F octahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. The Li–F bond length is 1.95 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with four equivalent VO4F2 octahedra, corners with two equivalent LiO3F trigonal pyramids, edges with four VO5F octahedra, and edges with two equivalent LiO3F trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. The V–F bond length is 2.25 Å. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO5F octahedra, corners with four equivalent LiO3F trigonal pyramids, edges with two equivalent VO5F octahedra, and an edgeedge with one LiO3F trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. There are one shorter (2.11 Å) and one longer (2.18 Å) V–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms.