Materials Data on LiCo2OF3 by Materials Project

Abstract

LiCo2OF3 is Spinel-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with six CoO2F4 octahedra and edges with three equivalent CoO2F4 octahedra. The corner-sharing octahedral tilt angles are 63°. The Li–O bond length is 1.85 Å. All Li–F bond lengths are 1.96 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoF6 octahedra, corners with two equivalent LiOF3 trigonal pyramids, edges with four equivalent CoO2F4 octahedra, and edges with two equivalent LiOF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. Both Co–O bond lengths are 1.93 Å. All Co–F bond lengths are 2.24 Å. In the second Co2+ site, Co2+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with twelve equivalent CoO2F4 octahedra and corners with six equivalent LiOF3 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. All Co–F bond lengths are 2.11 Å. O2- is bonded to one Li1+ and three equivalent Co2+ atoms to form corner-sharing OLiCo3 tetrahedra. F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms.