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DOE OSTI · 1330931

Materials Data on ZrN by Materials Project

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Abstract

ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing ZrN6 pentagonal pyramids. There are a spread of Zr–N bond distances ranging from 2.29–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N3- site, N3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

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36 MATERIALS SCIENCEcrystal structureN-ZrZrN

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2020-07-24. Materials Data on ZrN by Materials Project. https://doi.org/10.17188/1330931

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