Materials Data on Li2Cu4S3 by Materials Project

Abstract

Li2Cu4S3 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 six S2- atoms to form a mixture of distorted edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–S bond distances ranging from 2.48–3.07 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Li–S bond distances ranging from 2.57–3.02 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Li–S bond distances ranging from 2.60–2.99 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Li–S bond distances ranging from 2.46–3.05 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.44 Å. In the second 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 third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.33 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.32 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.32 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.32 Å) Cu–S bond lengths. In the seventh 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 2.30–2.40 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Cu–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Li1+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to three Li1+ and six Cu1+ atoms.