Materials Data on LiCo2OF3 by Materials Project

LiCo2OF3 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.85 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.22 Å) and two longer (2.27 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.23 Å) and two longer (2.26 Å) Co–F bond lengths. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Co–O bond length is 1.97 Å. There are a spread of Co–F bond distances ranging from 2.05–2.20 Å. O2- is bonded to one Li1+ and three Co2+ atoms to form corner-sharing OLiCo3 tetrahedra. There are three 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 one Li1+ and three Co2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms.