TiVAlC 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(1) atoms. V(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Al(1) is bonded to three equivalent Ti(1), three equivalent V(1), and six equivalent Al(1) atoms to form AlTi3Al6V3 cuboctahedra that share corners with six equivalent Al(1)Ti3Al6V3 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent C(2)V6 octahedra, edges with six equivalent Al(1)Ti3Al6V3 cuboctahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(2)V6 octahedra, and faces with six equivalent Al(1)Ti3Al6V3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti3Al6V3 cuboctahedra, edges with six equivalent Al(1)Ti3Al6V3 cuboctahedra, and edges with six equivalent C(1)Ti6 octahedra. In the second C site, C(2) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Al(1)Ti3Al6V3 cuboctahedra, edges with six equivalent Al(1)Ti3Al6V3 cuboctahedra, and edges with six equivalent C(2)V6 octahedra.
TiVAlC 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(1) atoms. All Ti(1)-Al(1) bond lengths are 2.87 Å. All Ti(1)-C(1) bond lengths are 2.09 Å. V(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. All V(1)-Al(1) bond lengths are 2.76 Å. All V(1)-C(2) bond lengths are 2.04 Å. Al(1) is bonded to three equivalent Ti(1), three equivalent V(1), and six equivalent Al(1) atoms to form AlTi3Al6V3 cuboctahedra that share corners with six equivalent Al(1)Ti3Al6V3 cuboctahedra, corners with three equivalent C(1)Ti6 octahedra, corners with three equivalent C(2)V6 octahedra, edges with six equivalent Al(1)Ti3Al6V3 cuboctahedra, edges with three equivalent C(1)Ti6 octahedra, edges with three equivalent C(2)V6 octahedra, and faces with six equivalent Al(1)Ti3Al6V3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al(1)-Al(1) bond lengths are 3.00 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent Al(1)Ti3Al6V3 cuboctahedra, edges with six equivalent Al(1)Ti3Al6V3 cuboctahedra, and edges with six equivalent C(1)Ti6 octahedra. In the second C site, C(2) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Al(1)Ti3Al6V3 cuboctahedra, edges with six equivalent Al(1)Ti3Al6V3 cuboctahedra, and edges with six equivalent C(2)V6 octahedra.