Materials Data on Li3CuS2 by Materials Project

Abstract

Li3CuS2 is Fluorite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.48 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms.