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DOE OSTI · 1689126

Materials Data on TaNbN2 by Materials Project

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Abstract

TaNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta4+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta–N bond lengths are 2.18 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Ta4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureN-Nb-TaTaNbN2

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2020-05-03. Materials Data on TaNbN2 by Materials Project. https://doi.org/10.17188/1689126

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