Materials Data on LiCuS by Materials Project

Abstract

LiCuS crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.45–2.49 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 2.47–2.50 Å. In the third 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 2.46–2.49 Å. In the fourth 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 2.46–2.51 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two 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 S2- atoms. Both Cu–S bond lengths are 2.16 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. Both Cu–S bond lengths are 2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. In the second S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–69°. In the third S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–69°. In the fourth S2- site, S2- is bonded to four Li1+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°.