Materials Data on Li2Cu4S3 by Materials Project

Abstract

Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Li–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.47 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+ atoms to form distorted edge-sharing SLi3Cu4 hexagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to three Li1+ and four Cu1+ atoms.