Materials Data on CsCu5S3 by Materials Project

Abstract

CsCu5S3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.65 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.40 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the fourth 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 2.31–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and five Cu1+ atoms.