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DOE OSTI · 1728264

Materials Data on ZrMoC2 by Materials Project

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Abstract

ZrMoC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–C bond lengths are 2.32 Å. Mo6+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mo–C bond lengths are 2.22 Å. C4- is bonded to three equivalent Zr2+ and three equivalent Mo6+ atoms to form a mixture of corner and edge-sharing CZr3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Mo-Zrcrystal structureZrMoC2

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2020-05-03. Materials Data on ZrMoC2 by Materials Project. https://doi.org/10.17188/1728264

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