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DOE OSTI · 1199741

Materials Data on Mg2FeH6 by Materials Project

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Abstract

Mg2FeH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with four equivalent FeH6 octahedra. All Mg–H bond lengths are 2.27 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with eight equivalent MgH12 cuboctahedra. All Fe–H bond lengths are 1.56 Å. H1- is bonded to four equivalent Mg2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing HMg4Fe square pyramids.

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36 MATERIALS SCIENCEcrystal structureFe-H-MgMg2FeH6

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2020-07-16. Materials Data on Mg2FeH6 by Materials Project. https://doi.org/10.17188/1199741

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