Materials Data on NaH12AuC4(SO3)4 by Materials Project

Abstract

NaAuC2H6(SO3)4(CH3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two methane molecules and one NaAuC2H6(SO3)4 sheet oriented in the (0, 0, 1) direction. In the NaAuC2H6(SO3)4 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SCO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.04 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+ and three O2- atoms to form distorted SCO3 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.45 Å) and one longer (1.57 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom.