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DOE OSTI · 1676648

Materials Data on ZrTiN2 by Materials Project

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Abstract

ZrTiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–N bond lengths are 2.28 Å. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–N bond lengths are 2.17 Å. N3- is bonded to three equivalent Zr2+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NZr3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureN-Ti-ZrZrTiN2

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2020-05-04. Materials Data on ZrTiN2 by Materials Project. https://doi.org/10.17188/1676648

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