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DOE OSTI · 1274131

Materials Data on MoC by Materials Project

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Abstract

MoC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six C4- atoms to form a mixture of edge, face, and corner-sharing MoC6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. In the second C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing CMo6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°.

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36 MATERIALS SCIENCEC-Mocrystal structureMoC

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2020-07-16. Materials Data on MoC by Materials Project. https://doi.org/10.17188/1274131

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