DOE OSTI2020
LiCuS crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.48–2.96 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.91 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.50 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.17 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu1+ atoms.