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DOE OSTI · 1297147

Materials Data on BaH9IO5 by Materials Project

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Abstract

BaH9O5I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydriodic acid molecules and one BaH9O5 sheet oriented in the (0, 0, 1) direction. In the BaH9O5 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.94 Å. There are nine 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. In the sixth 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 seventh 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 eighth 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 ninth 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 five 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 one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.

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36 MATERIALS SCIENCEBa-H-I-OBaH9IO5crystal structure

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2020-07-18. Materials Data on BaH9IO5 by Materials Project. https://doi.org/10.17188/1297147

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