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DOE OSTI · 1720839

Materials Data on BaReH9 by Materials Project

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Abstract

BaReH9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.82–3.05 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.70 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom.

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36 MATERIALS SCIENCEBa-H-ReBaReH9crystal structure

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2020-05-03. Materials Data on BaReH9 by Materials Project. https://doi.org/10.17188/1720839

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