Materials Data on LiCo3(OF3)2 by Materials Project
LiCo3(OF3)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–F bond distances ranging from 1.95–2.07 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoO2F4 octahedra, and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Co–O bond lengths are 1.94 Å. There is two shorter (1.95 Å) and two longer (1.96 Å) Co–F bond length. In the second Co3+ site, Co3+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with six CoO2F4 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is one shorter (1.86 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.95–2.03 Å. O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Co3+ atoms.