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DOE OSTI · 1664934

Materials Data on Zr4Ru2N by Materials Project

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Abstract

Zr4Ru2N 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 Ru atoms. All Zr–Ru bond lengths are 2.72 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent N atoms. Both Zr–Ru bond lengths are 2.88 Å. Both Zr–N bond lengths are 2.32 Å. Ru is bonded in a 12-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.

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36 MATERIALS SCIENCEcrystal structureN-Ru-ZrZr4Ru2N

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2020-07-21. Materials Data on Zr4Ru2N by Materials Project. https://doi.org/10.17188/1664934

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