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DOE OSTI · 1710761

Materials Data on BaGaH4 by Materials Project

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Abstract

BaGaH4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaGaH4 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.62–2.95 Å. Ga2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Ga–H bond distances ranging from 1.59–1.62 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to two equivalent Ba2+ and one Ga2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga2+ atom. In the fourth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Ga2+ atom.

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36 MATERIALS SCIENCEBa-Ga-HBaGaH4crystal structure

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2020-05-03. Materials Data on BaGaH4 by Materials Project. https://doi.org/10.17188/1710761

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