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DOE OSTI · 1707871

Materials Data on Ti2HC by Materials Project

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Abstract

Ti2CH is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti+2.50+ is bonded to three equivalent C4- and three equivalent H1- atoms to form a mixture of corner and edge-sharing TiH3C3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.11 Å. All Ti–H bond lengths are 2.21 Å. C4- is bonded to six equivalent Ti+2.50+ atoms to form CTi6 octahedra that share corners with six equivalent HTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent HTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. H1- is bonded to six equivalent Ti+2.50+ atoms to form HTi6 octahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent HTi6 octahedra. The corner-sharing octahedral tilt angles are 4°.

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36 MATERIALS SCIENCEC-H-Ticrystal structureTi2HC

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2020-05-02. Materials Data on Ti2HC by Materials Project. https://doi.org/10.17188/1707871

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