Materials Data on LiCo2OF3 by Materials Project

Abstract

LiCo2OF3 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent CoOF3 tetrahedra, and edges with six equivalent CoO2F4 octahedra. There are three shorter (2.02 Å) and three longer (2.08 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. The Li–O bond length is 1.96 Å. All Li–F bond lengths are 1.97 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent CoOF3 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four equivalent CoO2F4 octahedra. There is one shorter (1.96 Å) and one longer (2.01 Å) Co–O bond length. There are two shorter (2.15 Å) and two longer (2.19 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to one O2- and three equivalent F1- atoms to form CoOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Co–O bond length is 1.90 Å. All Co–F bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co2+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Co2+ atoms.