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DOE OSTI · 1687469

Materials Data on AlFe3N by Materials Project

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Abstract

AlFe3N 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 N atoms. All Fe–Al bond lengths are 2.63 Å. Both Fe–N bond lengths are 1.86 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 NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEAl-Fe-NAlFe3Ncrystal structure

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2020-05-02. Materials Data on AlFe3N by Materials Project. https://doi.org/10.17188/1687469

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