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DOE OSTI · 1714123

Materials Data on NbMoN2 by Materials Project

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Abstract

NbMoN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent MoN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent MoN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–N bond lengths are 2.21 Å. Mo2+ is bonded to six equivalent N3- atoms to form MoN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent MoN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–N bond lengths are 2.19 Å. N3- is bonded to three equivalent Nb4+ and three equivalent Mo2+ atoms to form a mixture of corner and edge-sharing NNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureMo-N-NbNbMoN2

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2020-05-03. Materials Data on NbMoN2 by Materials Project. https://doi.org/10.17188/1714123

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