Materials Data on SrAu2(SO4)4 by Materials Project

Abstract

SrAu2(SO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.74 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Au–O bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.03 Å. 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 1.44–1.55 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ 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 bent 120 degrees geometry to one Au3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom.