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DOE OSTI · 1680510

Materials Data on TiNbN2 by Materials Project

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Abstract

TiNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–N bond lengths are 2.12 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb–N bond lengths are 2.24 Å. N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureN-Nb-TiTiNbN2

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2020-05-03. Materials Data on TiNbN2 by Materials Project. https://doi.org/10.17188/1680510

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