Materials Data on AuSCl7 by Materials Project

Abstract

AuCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuCl4 clusters and four SCl3 clusters. In each AuCl4 cluster, Au1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.