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DOE OSTI · 1742600

Materials Data on CaZrN2 by Materials Project

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Abstract

CaZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–N bond lengths are 2.50 Å. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zr–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NCa3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCECa-N-ZrCaZrN2crystal structure

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2020-05-04. Materials Data on CaZrN2 by Materials Project. https://doi.org/10.17188/1742600

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