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DOE OSTI · 1743372

Materials Data on TiMoC2 by Materials Project

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Abstract

TiMoCC 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 MoC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–C bond lengths are 2.16 Å. Mo4+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.19 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CTi3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Mo-Ticrystal structureTiMoC2

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2020-05-04. Materials Data on TiMoC2 by Materials Project. https://doi.org/10.17188/1743372

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