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DOE OSTI · 1705882

Materials Data on NbMoC2 by Materials Project

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Abstract

NbMoC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.24 Å. Mo3+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.21 Å. C4- is bonded to three equivalent Nb5+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Mo-Nbcrystal structureNbMoC2

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2020-05-02. Materials Data on NbMoC2 by Materials Project. https://doi.org/10.17188/1705882

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