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DOE OSTI · 1655277

Materials Data on TaTiC2 by Materials Project

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Abstract

TiTaC2 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 TaC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–C bond lengths are 2.20 Å. Ta4+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.22 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing CTa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Ta-Ticrystal structureTaTiC2

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2020-07-23. Materials Data on TaTiC2 by Materials Project. https://doi.org/10.17188/1655277

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