Materials Data on LiV2O2F3 by Materials Project

Abstract

LiV2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.64 Å. There are two shorter (1.78 Å) and two longer (2.44 Å) Li–F bond lengths. V3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. There are a spread of V–F bond distances ranging from 2.03–2.12 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three equivalent V3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted corner-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V3+ atoms.