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DOE OSTI · 1263555

Materials Data on Fe4N by Materials Project

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Abstract

Fe4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two equivalent N atoms. All Fe–Fe bond lengths are 2.60 Å. Both Fe–N bond lengths are 1.84 Å. In the second Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent FeFe12 cuboctahedra, faces with six equivalent FeFe12 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 FeFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureFe-NFe4N

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2020-05-29. Materials Data on Fe4N by Materials Project. https://doi.org/10.17188/1263555

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