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DOE OSTI · 1280286

Materials Data on LiMg2H7Ru by Materials Project

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Abstract

LiMg2RuH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent H1- atoms. All Li–H bond lengths are 2.13 Å. Mg2+ is bonded in a distorted single-bond geometry to ten H1- atoms. There are a spread of Mg–H bond distances ranging from 1.87–2.36 Å. Ru2+ is bonded in an octahedral geometry to six equivalent H1- atoms. All Ru–H bond lengths are 1.69 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to one Li1+, three equivalent Mg2+, and one Ru2+ atom to form a mixture of distorted corner, edge, and face-sharing HLiMg3Ru square pyramids. In the second H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ atoms.

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36 MATERIALS SCIENCEcrystal structureH-Li-Mg-RuLiMg2H7Ru

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2020-05-09. Materials Data on LiMg2H7Ru by Materials Project. https://doi.org/10.17188/1280286

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