Materials Data on LiCo5O5F by Materials Project

Abstract

LiCo5O5F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent LiOF3 tetrahedra and corners with six CoO4 tetrahedra. The Li–O bond length is 1.88 Å. All Li–F bond lengths are 2.04 Å. There are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.05 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.04 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.05 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine CoO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.04 Å) Co–O bond lengths. In the fifth Co2+ site, Co2+ is bonded to three equivalent O2- and one F1- atom to form CoO3F tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine CoO4 tetrahedra. All Co–O bond lengths are 1.98 Å. The Co–F bond length is 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co2+ atoms to form OLiCo3 tetrahedra that share corners with three equivalent FLi3Co tetrahedra and corners with nine OCo4 tetrahedra. In the third O2- site, O2- is bonded to four Co2+ atoms to form OCo4 tetrahedra that share corners with three equivalent FLi3Co tetrahedra and corners with nine OCo4 tetrahedra. In the fourth O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the fifth O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. F1- is bonded to three equivalent Li1+ and one Co2+ atom to form FLi3Co tetrahedra that share corners with six OCo4 tetrahedra and corners with six equivalent FLi3Co tetrahedra.