Materials Data on LiCuS by Materials Project

Abstract

LiCuS crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.73 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.71 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms.