Materials Data on AuS3(O3F)3 by Materials Project

Abstract

Au(SO3F)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Au(SO3F)3 clusters. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.09 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.59 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.42 Å) and two longer (1.50 Å) S–O bond length. The S–F bond length is 1.56 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Au3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.