Materials Data on Rb3(Cu4S3)2 by Materials Project

Abstract

Rb3(Cu4S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.43 Å) Rb–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Cu–S bond lengths. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.64 Å. In the fourth Cu+1.12+ site, Cu+1.12+ 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 2.30–2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms.