Materials Data on Cs4Sn2Au7 by Materials Project

Abstract

Cs4Au7Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs4Au7Sn2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to three equivalent Au atoms. All Cs–Au bond lengths are 3.72 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to twelve Au atoms. There are a spread of Cs–Au bond distances ranging from 3.75–4.09 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to four Cs, one Au, and one Sn atom. The Au–Au bond length is 2.85 Å. The Au–Sn bond length is 2.69 Å. In the second Au site, Au is bonded to six equivalent Cs and six equivalent Au atoms to form edge-sharing AuCs6Au6 cuboctahedra. Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms.