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DOE OSTI · 1736542

Materials Data on Ti3C2 by Materials Project

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Abstract

Ti3C2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ti3C2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.07 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six equivalent C4- atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.20 Å. C4- is bonded to six Ti+2.67+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Ticrystal structureTi3C2

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2020-05-02. Materials Data on Ti3C2 by Materials Project. https://doi.org/10.17188/1736542

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