Materials Data on Li2CuS2 by Materials Project

Abstract

Li2CuS2 crystallizes in the triclinic P1 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 a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. Cu2+ is bonded in a square co-planar geometry to four S2- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids.