Ti2AlN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent N(1) atoms. Al(1) is bonded to six equivalent Ti(1) and six equivalent Al(1) atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent N(1)Ti6 octahedra, and faces with six equivalent Al(1)Ti6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, and edges with six equivalent N(1)Ti6 octahedra.
Ti2AlN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent N(1) atoms. All Ti(1)-Al(1) bond lengths are 2.82 Å. All Ti(1)-N(1) bond lengths are 2.08 Å. Al(1) is bonded to six equivalent Ti(1) and six equivalent Al(1) atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent N(1)Ti6 octahedra, and faces with six equivalent Al(1)Ti6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Al(1)-Al(1) bond lengths are 2.98 Å. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, and edges with six equivalent N(1)Ti6 octahedra.