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DOE OSTI · 1701290

Materials Data on TiAlN2 by Materials Project

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Abstract

TiAlN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–N bond lengths are 2.14 Å. Al3+ is bonded to six equivalent N3- atoms to form AlN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Al–N bond lengths are 2.04 Å. N3- is bonded to three equivalent Ti3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing NTi3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEAl-N-Ticrystal structureTiAlN2

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2020-05-02. Materials Data on TiAlN2 by Materials Project. https://doi.org/10.17188/1701290

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