Materials Data on LiCoSO4F by Materials Project
LiCoSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. The Li–F bond length is 1.87 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.11 Å) and two longer (2.16 Å) Co–O bond lengths. Both Co–F bond lengths are 1.99 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.10 Å) and two longer (2.15 Å) Co–O bond lengths. Both Co–F bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co2+ atoms.