Materials Data on LiV2OF5 by Materials Project

Abstract

LiV2OF5 is zeta iron carbide-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with twelve VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.14–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.01–2.09 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with six equivalent LiOF5 octahedra and edges with three equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.