Ti4Al2CN is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent N(1) atoms. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. Al(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), and six equivalent Al(1) atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent N(1)Ti6 octahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent N(1)Ti6 octahedra, and faces with six equivalent Al(1)Ti6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. C(1) is bonded to six equivalent Ti(2) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, and edges with six equivalent C(1)Ti6 octahedra. 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.
Ti4Al2CN is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ti sites. In the first Ti site, 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 2.86 Å. All Ti(1)-N(1) bond lengths are 2.09 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. All Ti(2)-Al(1) bond lengths are 2.87 Å. All Ti(2)-C(1) bond lengths are 2.10 Å. Al(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), and six equivalent Al(1) atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent N(1)Ti6 octahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent N(1)Ti6 octahedra, and faces with six equivalent Al(1)Ti6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al(1)-Al(1) bond lengths are 3.04 Å. C(1) is bonded to six equivalent Ti(2) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, and edges with six equivalent C(1)Ti6 octahedra. 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.