TiMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. Mo(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form MoAl12 cuboctahedra that share corners with four equivalent Mo(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted square co-planar geometry to four equivalent Mo(1) and eight equivalent Al(3) atoms. In the second Al site, Al(2) is bonded to four equivalent Ti(1) and eight equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Ti(1), two equivalent Mo(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted AlTi2Al8Mo2 cuboctahedra that share corners with twelve equivalent Al(3)Ti2Al8Mo2 cuboctahedra, edges with four equivalent Ti(1)Al12 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Ti(1)Al12 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(3)Ti2Al8Mo2 cuboctahedra.
TiMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form TiAl12 cuboctahedra that share corners with four equivalent Ti(1)Al12 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. All Ti(1)-Al(2) bond lengths are 2.68 Å. All Ti(1)-Al(3) bond lengths are 2.82 Å. Mo(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form MoAl12 cuboctahedra that share corners with four equivalent Mo(1)Al12 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. All Mo(1)-Al(1) bond lengths are 2.68 Å. All Mo(1)-Al(3) bond lengths are 2.84 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted square co-planar geometry to four equivalent Mo(1) and eight equivalent Al(3) atoms. All Al(1)-Al(3) bond lengths are 2.84 Å. In the second Al site, Al(2) is bonded to four equivalent Ti(1) and eight equivalent Al(3) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Ti(1)Al12 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, and faces with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra. All Al(2)-Al(3) bond lengths are 2.82 Å. In the third Al site, Al(3) is bonded to two equivalent Ti(1), two equivalent Mo(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted AlTi2Al8Mo2 cuboctahedra that share corners with twelve equivalent Al(3)Ti2Al8Mo2 cuboctahedra, edges with four equivalent Ti(1)Al12 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(3)Ti2Al8Mo2 cuboctahedra, faces with two equivalent Ti(1)Al12 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(3)Ti2Al8Mo2 cuboctahedra. All Al(3)-Al(3) bond lengths are 2.68 Å.