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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaH2(SO4)2 by Materials Project

BaH2(SO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.59 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2(S2O3)2 by Materials Project

(BaH(SO3)2)2H2(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules, eight hydrogen sulfide molecules, and one BaH(SO3)2 framework. In the BaH(SO3)2 framework, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.77 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. 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 S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2S5O6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHS2O3 by Materials Project

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.

36 MATERIALS SCIENCE↗