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DOE OSTI · 1742105

Materials Data on AlFe3H by Materials Project

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Abstract

Fe3AlH is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Al and two equivalent H atoms. All Fe–Al bond lengths are 2.60 Å. Both Fe–H bond lengths are 1.84 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent HFe6 octahedra. H is bonded to six equivalent Fe atoms to form HFe6 octahedra that share corners with six equivalent HFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEAl-Fe-HAlFe3Hcrystal structure

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2020-05-03. Materials Data on AlFe3H by Materials Project. https://doi.org/10.17188/1742105

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