DOI: 10.17188/1306895
title: Materials Data on Li4Co3OF11 by Materials Project

description: Li4Co3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.47 Å. There are a spread of Li–F bond distances ranging from 1.97–2.60 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with four CoF6 octahedra, edges with two CoF6 octahedra, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Li–F bond distances ranging from 1.98–2.27 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with four CoF6 octahedra, edges with two CoF6 octahedra, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 1.97–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.57 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two equivalent CoOF5 octahedra, corners with two LiF6 pentagonal pyramids, an edgeedge with one CoOF5 octahedra, and edges with two LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Co–F bond distances ranging from 1.90–1.99 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 CoF6 octahedra and corners with four LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–58°. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 1.85–2.10 Å. In the third Co3+ site, Co3+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with two equivalent CoOF5 octahedra, corners with two LiF6 pentagonal pyramids, an edgeedge with one CoF6 octahedra, and edges with two LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–54°. The Co–O bond length is 1.77 Å. There are a spread of Co–F bond distances ranging from 1.98–2.13 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and two Co3+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Co3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two 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 to three Li1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing FLi3Co tetrahedra. In the fifth F1- site, F1- is bonded to three Li1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing FLi3Co tetrahedra. In the sixth F1- site, F1- is bonded to three Li1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing FLi3Co tetrahedra. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Co3+ atom. 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 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Co3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Co3+ atoms.