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DOE OSTI · 1727982

Materials Data on TiNbC2 by Materials Project

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Abstract

TiNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–C bond lengths are 2.19 Å. Nb4+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.23 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Nb4+ atoms to form a mixture of edge and corner-sharing CTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Nb-Ticrystal structureTiNbC2

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2020-05-03. Materials Data on TiNbC2 by Materials Project. https://doi.org/10.17188/1727982

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36 MATERIALS SCIENCE↗