Materials Data on TiAlN2 by Materials Project
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°.