Materials Data on Li3CuS3 by Materials Project

Abstract

Li3CuS3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.85 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing SLi4Cu trigonal bipyramids.