Materials Data on RbH12AuC4(SO3)4 by Materials Project

Abstract

RbAu(SO3)4(CH3)4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional and consists of eight methane molecules and one RbAu(SO3)4 framework. In the RbAu(SO3)4 framework, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.10 Å) and four longer (3.16 Å) Rb–O bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.05 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.57 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom.