Materials Data on LiCoS2 by Materials Project

Abstract

LiCoS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.47 Å) Li–S bond lengths. Co3+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are three shorter (2.27 Å) and three longer (2.31 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Co3+ atoms to form distorted corner-sharing SLiCo3 tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms.