NbMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Nb(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form NbAl12 cuboctahedra that share corners with four equivalent Nb(1)Al12 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(2)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Nb2Al8Mo2 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)Nb4Al8 cuboctahedra, edges with eight equivalent Nb(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with two equivalent Al(2)Nb4Al8 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Nb2Al8Mo2 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 Nb(1) and eight equivalent Al(3) atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent Al(2)Nb4Al8 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(2)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Nb2Al8Mo2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Nb(1), two equivalent Mo(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted AlNb2Al8Mo2 cuboctahedra that share corners with twelve equivalent Al(3)Nb2Al8Mo2 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Al(2)Nb4Al8 cuboctahedra, edges with eight equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Al(2)Nb4Al8 cuboctahedra, and faces with ten equivalent Al(3)Nb2Al8Mo2 cuboctahedra.
NbMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Nb(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form NbAl12 cuboctahedra that share corners with four equivalent Nb(1)Al12 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(2)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Nb2Al8Mo2 cuboctahedra. All Nb(1)-Al(2) bond lengths are 2.71 Å. All Nb(1)-Al(3) bond lengths are 2.89 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)Nb4Al8 cuboctahedra, edges with eight equivalent Nb(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with two equivalent Al(2)Nb4Al8 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Nb2Al8Mo2 cuboctahedra. All Mo(1)-Al(1) bond lengths are 2.71 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 Nb(1) and eight equivalent Al(3) atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent Al(2)Nb4Al8 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(2)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Nb2Al8Mo2 cuboctahedra. All Al(2)-Al(3) bond lengths are 2.89 Å. In the third Al site, Al(3) is bonded to two equivalent Nb(1), two equivalent Mo(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form distorted AlNb2Al8Mo2 cuboctahedra that share corners with twelve equivalent Al(3)Nb2Al8Mo2 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Al(2)Nb4Al8 cuboctahedra, edges with eight equivalent Al(3)Nb2Al8Mo2 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Al(2)Nb4Al8 cuboctahedra, and faces with ten equivalent Al(3)Nb2Al8Mo2 cuboctahedra. All Al(3)-Al(3) bond lengths are 2.71 Å.