Materials Data on Rb4Sn2Au7 by Materials Project

Abstract

Rb4Au7Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb4Au7Sn2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to twelve Au atoms. There are a spread of Rb–Au bond distances ranging from 3.69–4.04 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to three equivalent Au atoms. All Rb–Au bond lengths are 3.68 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Rb and six equivalent Au atoms to form edge-sharing AuRb6Au6 cuboctahedra. All Au–Au bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Rb, one Au, and one Sn atom. The Au–Sn bond length is 2.66 Å. Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms.