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DOE OSTI · 1749705

Materials Data on Nb2CN by Materials Project

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Abstract

Nb2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.19 Å. All Nb–N bond lengths are 2.31 Å. C4- is bonded to six equivalent Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent NNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 4°. N3- is bonded to six equivalent Nb+3.50+ atoms to form NNb6 octahedra that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 4°.

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36 MATERIALS SCIENCEC-N-Nbcrystal structureNb2CN

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2020-05-03. Materials Data on Nb2CN by Materials Project. https://doi.org/10.17188/1749705

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