Materials Data on Li3(CoS2)4 by Materials Project

Abstract

Li3(CoS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.27 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co+3.25+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Co+3.25+ atoms to form distorted SLi2Co3 trigonal bipyramids that share corners with five SLiCo3 tetrahedra, corners with two equivalent SLi2Co3 trigonal bipyramids, edges with two equivalent SLiCo3 tetrahedra, and edges with two equivalent SLi2Co3 trigonal bipyramids. In the third S2- site, S2- is bonded to one Li1+ and three Co+3.25+ atoms to form distorted SLiCo3 tetrahedra that share corners with four SLiCo3 tetrahedra, corners with five SLi2Co3 trigonal bipyramids, and edges with two SLi2Co3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two Li1+ and three Co+3.25+ atoms to form distorted SLi2Co3 trigonal bipyramids that share corners with five SLiCo3 tetrahedra, corners with two SLi2Co3 trigonal bipyramids, edges with two SLiCo3 tetrahedra, and edges with two SLi2Co3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Li1+ and three Co+3.25+ atoms to form distorted SLiCo3 tetrahedra that share corners with four equivalent SLiCo3 tetrahedra, corners with five SLi2Co3 trigonal bipyramids, and edges with two equivalent SLi2Co3 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co+3.25+ atoms.