Materials Data on Li10Cu4S9 by Materials Project

Abstract

Li10Cu4S9 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Li–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent CuS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form distorted SLi4Cu2 octahedra that share corners with two equivalent SLi4Cu2 octahedra, corners with two equivalent SLi6Cu pentagonal bipyramids, corners with two equivalent SCu4 tetrahedra, edges with two equivalent SLi4Cu2 octahedra, and edges with four equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 73°. In the second S2- site, S2- is bonded to six Li1+ and one Cu2+ atom to form distorted SLi6Cu pentagonal bipyramids that share corners with two equivalent SLi4Cu2 octahedra, a cornercorner with one SCu4 tetrahedra, edges with four equivalent SLi4Cu2 octahedra, and edges with five equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to four equivalent Cu2+ atoms to form SCu4 tetrahedra that share corners with eight equivalent SLi4Cu2 octahedra and corners with four equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°.