Materials Data on LiCuS by Materials Project

Abstract

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 in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.04 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.87 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.96 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.77 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.95 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to five Li1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to five Li1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to five Li1+ and three Cu1+ atoms.