Materials Data on Li2Cu4S3 by Materials Project

Abstract

Li2Cu4S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four Cu1+ atoms to form distorted edge-sharing SLi2Cu4 pentagonal pyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Li1+ and four Cu1+ atoms.