Materials Data on TiAlVC by Materials Project
TiVAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.09 Å. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 2.04 Å. Al is bonded to three equivalent Ti, three equivalent V, and six equivalent Al atoms to form AlTi3Al6V3 cuboctahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, corners with six CTi6 octahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, edges with six CTi6 octahedra, and faces with six equivalent AlTi3Al6V3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.00 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, and edges with six equivalent CTi6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlTi3Al6V3 cuboctahedra, edges with six equivalent AlTi3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra.