Materials Data on BaH2Se(S2O3)2 by Materials Project

Abstract

BaH2(SO3)2Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaH2(SO3)2 sheets oriented in the (0, 0, 1) direction. In each BaH2(SO3)2 sheet, Ba2+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.85–3.07 Å. There are a spread of Ba–O bond distances ranging from 2.71–2.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 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. S1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S1+ atom.