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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaH4O3 by Materials Project

BaH4O3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaH4O3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.98 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH4O3 by Materials Project

BaH4O3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.92 Å. There are three 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH4O3 by Materials Project

(BaH3O2)2H2O2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two water molecules and one BaH3O2 ribbon oriented in the (0, 1, 0) direction. In the BaH3O2 ribbon, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.85 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗