Materials Data on Rb2SbAuS4 by Materials Project

Abstract

Rb2AuSbS4 crystallizes in the orthorhombic Pbcm 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 nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.05 Å. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.31 Å. Sb3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.33–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Au3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Rb1+ and one Sb3+ atom to form distorted SRb5Sb octahedra that share corners with four equivalent SRb5Sb octahedra, corners with two equivalent SRb4Sb trigonal bipyramids, edges with four equivalent SRb5Sb octahedra, and edges with three equivalent SRb4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–21°. In the third S2- site, S2- is bonded to four Rb1+ and one Sb3+ atom to form distorted SRb4Sb trigonal bipyramids that share corners with two equivalent SRb5Sb octahedra, corners with two equivalent SRb4Sb trigonal bipyramids, edges with three equivalent SRb5Sb octahedra, and edges with two equivalent SRb4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–60°.