Materials Data on TiAl6Mo by Materials Project

Abstract

TiMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, edges with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlTi2Al8Mo2 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.84 Å) Ti–Al bond lengths. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with four equivalent MoAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTi2Al8Mo2 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.86 Å) Mo–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a square co-planar geometry to four equivalent Mo and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlTi2Al8Mo2 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Mo, and eight Al atoms to form distorted AlTi2Al8Mo2 cuboctahedra that share corners with twelve equivalent AlTi2Al8Mo2 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, edges with twelve AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.69 Å.