Materials Data on LiCoOF2 by Materials Project

Abstract

LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.37 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.04 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is one shorter (1.79 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.05–2.14 Å. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is one shorter (1.79 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.05–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co3+ atoms. 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 4-coordinate geometry to two Li1+ and two Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co3+ atoms.