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DOE OSTI · 1752451

Materials Data on ZrNbN2 by Materials Project

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Abstract

ZrNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–N bond lengths are 2.27 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Zr4+ and three equivalent Nb2+ atoms to form a mixture of corner and edge-sharing NZr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureN-Nb-ZrZrNbN2

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2020-05-02. Materials Data on ZrNbN2 by Materials Project. https://doi.org/10.17188/1752451

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