Materials Data on BaH2S5O6 by Materials Project
BaH2(SO3)2(S)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of twelve hydrogen sulfide 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 2.98–3.02 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. S+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are three 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 single-bond geometry to one Ba2+ and one S+1.60+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1679039
- Report Number(s):
- mp-1214685
- Country of Publication:
- United States
- Language:
- English
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