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DOE OSTI · 1280350

Materials Data on BaMgH4 by Materials Project

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Abstract

BaMgH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.01 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–H bond distances ranging from 1.89–2.11 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ atoms.

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36 MATERIALS SCIENCEBa-H-MgBaMgH4crystal structure

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2020-07-16. Materials Data on BaMgH4 by Materials Project. https://doi.org/10.17188/1280350

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