Materials Data on BaHS2O3 by Materials Project

Abstract

BaHSO3S crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules and two BaHSO3 sheets oriented in the (0, 0, 1) direction. In each BaHSO3 sheet, Ba2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ba–H bond length is 2.98 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. S+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S+1.50+ atom.