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DOE OSTI · 1675416

Materials Data on Zr4Fe2N by Materials Project

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Abstract

Zr4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.65 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.87 Å) and two longer (3.17 Å) Zr–Fe bond lengths. Both Zr–N bond lengths are 2.28 Å. Fe is bonded in a 12-coordinate geometry to nine Zr and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.91 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.

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36 MATERIALS SCIENCEcrystal structureFe-N-ZrZr4Fe2N

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2020-06-05. Materials Data on Zr4Fe2N by Materials Project. https://doi.org/10.17188/1675416

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