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DOE OSTI · 1686538

Materials Data on Mo3C2 by Materials Project

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Abstract

Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo3C2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.11 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent C4- atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.20 Å. C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Mocrystal structureMo3C2

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2020-05-03. Materials Data on Mo3C2 by Materials Project. https://doi.org/10.17188/1686538

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