Materials Data on TiNbAlC by Materials Project
TiNbAlC 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 2.88 Å. All Ti–C bond lengths are 2.12 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.89 Å. All Nb–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Nb atoms to form distorted AlTi3Nb3 cuboctahedra that share corners with six CNb6 octahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six CNb6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CNb6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CTi6 octahedra.