Materials Data on LiCo2OF5 by Materials Project

Abstract

LiCo2OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Li–O bond length is 2.20 Å. There are a spread of Li–F bond distances ranging from 1.97–2.05 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Li–O bond length is 2.17 Å. There are a spread of Li–F bond distances ranging from 1.98–2.08 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent CoOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. The Co–O bond length is 1.83 Å. There are a spread of Co–F bond distances ranging from 1.90–2.05 Å. In the second Co3+ site, Co3+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent CoOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Co–O bond length is 1.76 Å. There are a spread of Co–F bond distances ranging from 1.98–2.04 Å. In the third Co3+ site, Co3+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent CoOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. The Co–O bond length is 1.84 Å. There are a spread of Co–F bond distances ranging from 1.91–2.03 Å. In the fourth Co3+ site, Co3+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent CoOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Co–O bond length is 1.76 Å. There are a spread of Co–F bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Co3+ atoms. There are ten 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 Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co3+ atoms.