Materials Data on Li3VOF5 by Materials Project

Abstract

Li3VOF5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The Li–O bond length is 2.10 Å. There are a spread of Li–F bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.45 Å. V4+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. O2- is bonded in a 3-coordinate geometry to four Li1+ and one V4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V tetrahedra.