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DOE OSTI · 1679577

Materials Data on Nb4Fe2N by Materials Project

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Abstract

Nb4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Nb–Fe bond lengths are 2.52 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.81 Å) and two longer (3.05 Å) Nb–Fe bond lengths. Both Nb–N bond lengths are 2.19 Å. Fe is bonded in a 12-coordinate geometry to nine Nb and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.68 Å. N is bonded to six equivalent Nb atoms to form corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 38°.

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36 MATERIALS SCIENCEcrystal structureFe-N-NbNb4Fe2N

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2020-06-04. Materials Data on Nb4Fe2N by Materials Project. https://doi.org/10.17188/1679577

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