Materials Data on CsAu(SO4)2 by Materials Project

Abstract

CsAu(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.68 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Au–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.56 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom.