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DOE OSTI · 1736386

Materials Data on Zr2CN by Materials Project

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Abstract

Zr2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing ZrC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.33 Å. All Zr–N bond lengths are 2.35 Å. C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. N3- is bonded to six equivalent Zr+3.50+ atoms to form NZr6 octahedra that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 1°.

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36 MATERIALS SCIENCEC-N-Zrcrystal structureZr2CN

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2020-05-02. Materials Data on Zr2CN by Materials Project. https://doi.org/10.17188/1736386

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