Materials Data on LiCoS2 by Materials Project
LiCoS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent CoS6 octahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent CoS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–70°. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with two equivalent CoS6 octahedra, corners with six equivalent LiS4 trigonal pyramids, edges with six equivalent CoS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Co3+ atoms to form distorted SLi3Co2 trigonal bipyramids that share corners with five equivalent SLiCo4 square pyramids, corners with four equivalent SLi3Co2 trigonal bipyramids, edges with three equivalent SLiCo4 square pyramids, and edges with two equivalent SLi3Co2 trigonal bipyramids. In the second S2- site, S2- is bonded to one Li1+ and four equivalent Co3+ atoms to form distorted SLiCo4 square pyramids that share corners with four equivalent SLiCo4 square pyramids, corners with five equivalent SLi3Co2 trigonal bipyramids, edges with four equivalent SLiCo4 square pyramids, and edges with three equivalent SLi3Co2 trigonal bipyramids.