Materials Data on Ti3AlC2 by Materials Project
Ti3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.91 Å. All Ti–C bond lengths are 2.08 Å. In the second Ti site, Ti is bonded to six equivalent C atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.20 Å. Al is bonded to six equivalent Ti atoms to form distorted AlTi6 cuboctahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent AlTi6 cuboctahedra, and edges with six equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 21°. C is bonded to six Ti atoms to form CTi6 octahedra that share corners with three equivalent AlTi6 cuboctahedra, corners with three equivalent CTi6 octahedra, edges with three equivalent AlTi6 cuboctahedra, and edges with nine equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.