Materials Data on Rb4Au6S5 by Materials Project

Abstract

Rb4Au6S5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Au1+ and five S2- atoms. There are two shorter (3.62 Å) and two longer (3.72 Å) Rb–Au bond lengths. There are a spread of Rb–S bond distances ranging from 3.39–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Rb–S bond lengths are 3.63 Å. Au1+ is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Au1+ atoms. In the second S2- site, S2- is bonded to three equivalent Rb1+ and three equivalent Au1+ atoms to form face-sharing SRb3Au3 octahedra.