Materials Data on BaH2S5O6 by Materials Project

Abstract

BaH2(SO3)2(S)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and one BaH2(SO3)2 sheet oriented in the (0, 0, 1) direction. In the BaH2(SO3)2 sheet, Ba2+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are one shorter (3.17 Å) and two longer (3.18 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.70–2.78 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S+1.60+ sites. In the first S+1.60+ site, S+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+1.60+ site, S+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S+1.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S+1.60+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom.