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DOE OSTI · 1207342

Materials Data on Ti2CS by Materials Project

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Abstract

Ti2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing TiC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Ti–C bond lengths are 2.16 Å. All Ti–S bond lengths are 2.51 Å. C4- is bonded to six equivalent Ti3+ atoms to form CTi6 octahedra that share corners with six equivalent STi6 pentagonal pyramids, edges with six equivalent CTi6 octahedra, and edges with six equivalent STi6 pentagonal pyramids. S2- is bonded to six equivalent Ti3+ atoms to form distorted STi6 pentagonal pyramids that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.

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36 MATERIALS SCIENCEC-S-Ticrystal structureTi2CS

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2020-07-16. Materials Data on Ti2CS by Materials Project. https://doi.org/10.17188/1207342

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