TiTaAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Ta(1) 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) and three equivalent Ta(1) atoms to form distorted AlTa3Ti3 cuboctahedra that share corners with three equivalent C(1)Ta6 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with six equivalent Al(1)Ta3Ti3 cuboctahedra, edges with three equivalent C(1)Ta6 octahedra, and edges with three equivalent C(2)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 17-19°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Ta(1) atoms to form CTa6 octahedra that share corners with six equivalent Al(1)Ta3Ti3 cuboctahedra, edges with six equivalent Al(1)Ta3Ti3 cuboctahedra, and edges with six equivalent C(1)Ta6 octahedra. In the second C site, C(2) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ta3Ti3 cuboctahedra, edges with six equivalent Al(1)Ta3Ti3 cuboctahedra, and edges with six equivalent C(2)Ti6 octahedra.
TiTaAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. All Ti(1)-Al(1) bond lengths are 2.87 Å. All Ti(1)-C(2) bond lengths are 2.12 Å. Ta(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. All Ta(1)-Al(1) bond lengths are 2.89 Å. All Ta(1)-C(1) bond lengths are 2.18 Å. Al(1) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form distorted AlTa3Ti3 cuboctahedra that share corners with three equivalent C(1)Ta6 octahedra, corners with three equivalent C(2)Ti6 octahedra, edges with six equivalent Al(1)Ta3Ti3 cuboctahedra, edges with three equivalent C(1)Ta6 octahedra, and edges with three equivalent C(2)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 17-19°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Ta(1) atoms to form CTa6 octahedra that share corners with six equivalent Al(1)Ta3Ti3 cuboctahedra, edges with six equivalent Al(1)Ta3Ti3 cuboctahedra, and edges with six equivalent C(1)Ta6 octahedra. In the second C site, C(2) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ta3Ti3 cuboctahedra, edges with six equivalent Al(1)Ta3Ti3 cuboctahedra, and edges with six equivalent C(2)Ti6 octahedra.