Nb2(GaAl)3 crystallizes in the tetragonal P-4m2 space group. Nb(1) is bonded to two equivalent Ga(1), two equivalent Ga(2), two equivalent Ga(3), two equivalent Al(2), and four equivalent Al(1) atoms to form NbAl6Ga6 cuboctahedra that share corners with four equivalent Nb(1)Al6Ga6 cuboctahedra, corners with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, edges with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(2)Nb4Al8 cuboctahedra, edges with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, faces with two equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(2)Nb4Al8 cuboctahedra, faces with two equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, and faces with six equivalent Al(1)Nb4Al2Ga6 cuboctahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Nb(1), four equivalent Ga(3), and four equivalent Al(1) atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, corners with eight equivalent Ga(2)Nb4Al8 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, edges with eight equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(2)Nb4Al8 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, and faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra. In the second Ga site, Ga(2) is bonded to four equivalent Nb(1), four equivalent Al(1), and four equivalent Al(2) atoms to form GaNb4Al8 cuboctahedra that share corners with four equivalent Ga(2)Nb4Al8 cuboctahedra, corners with eight equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(2)Nb4Al8 cuboctahedra, faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, and faces with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra. In the third Ga site, Ga(3) is bonded to four equivalent Nb(1), four equivalent Ga(1), and four equivalent Al(1) atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, corners with eight equivalent Al(2)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Ga(2)Nb4Al8 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, and faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Nb(1), two equivalent Ga(1), two equivalent Ga(2), two equivalent Ga(3), and two equivalent Al(2) atoms to form AlNb4Al2Ga6 cuboctahedra that share corners with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, corners with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(2)Nb4Al8 cuboctahedra, edges with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(2)Nb4Al8 cuboctahedra, faces with two equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, and faces with six equivalent Nb(1)Al6Ga6 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Nb(1), four equivalent Ga(2), and four equivalent Al(1) atoms to form distorted AlNb4Al4Ga4 cuboctahedra that share corners with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra, corners with eight equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(2)Nb4Al8 cuboctahedra, faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, and faces with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra.
Nb2(GaAl)3 crystallizes in the tetragonal P-4m2 space group. Nb(1) is bonded to two equivalent Ga(1), two equivalent Ga(2), two equivalent Ga(3), two equivalent Al(2), and four equivalent Al(1) atoms to form NbAl6Ga6 cuboctahedra that share corners with four equivalent Nb(1)Al6Ga6 cuboctahedra, corners with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, edges with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(2)Nb4Al8 cuboctahedra, edges with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, faces with two equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(2)Nb4Al8 cuboctahedra, faces with two equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, and faces with six equivalent Al(1)Nb4Al2Ga6 cuboctahedra. Both Nb(1)-Ga(1) bond lengths are 2.87 Å. Both Nb(1)-Ga(2) bond lengths are 2.88 Å. Both Nb(1)-Ga(3) bond lengths are 2.87 Å. Both Nb(1)-Al(2) bond lengths are 2.88 Å. All Nb(1)-Al(1) bond lengths are 2.69 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Nb(1), four equivalent Ga(3), and four equivalent Al(1) atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, corners with eight equivalent Ga(2)Nb4Al8 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, edges with eight equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(2)Nb4Al8 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, and faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra. All Ga(1)-Ga(3) bond lengths are 2.69 Å. All Ga(1)-Al(1) bond lengths are 2.89 Å. In the second Ga site, Ga(2) is bonded to four equivalent Nb(1), four equivalent Al(1), and four equivalent Al(2) atoms to form GaNb4Al8 cuboctahedra that share corners with four equivalent Ga(2)Nb4Al8 cuboctahedra, corners with eight equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(2)Nb4Al8 cuboctahedra, faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, and faces with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra. All Ga(2)-Al(1) bond lengths are 2.86 Å. All Ga(2)-Al(2) bond lengths are 2.69 Å. In the third Ga site, Ga(3) is bonded to four equivalent Nb(1), four equivalent Ga(1), and four equivalent Al(1) atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, corners with eight equivalent Al(2)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Ga(2)Nb4Al8 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, and faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra. All Ga(3)-Al(1) bond lengths are 2.89 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Nb(1), two equivalent Ga(1), two equivalent Ga(2), two equivalent Ga(3), and two equivalent Al(2) atoms to form AlNb4Al2Ga6 cuboctahedra that share corners with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, corners with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with four equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with four equivalent Ga(2)Nb4Al8 cuboctahedra, edges with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, faces with two equivalent Ga(2)Nb4Al8 cuboctahedra, faces with two equivalent Al(2)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, and faces with six equivalent Nb(1)Al6Ga6 cuboctahedra. Both Al(1)-Al(2) bond lengths are 2.86 Å. In the second Al site, Al(2) is bonded to four equivalent Nb(1), four equivalent Ga(2), and four equivalent Al(1) atoms to form distorted AlNb4Al4Ga4 cuboctahedra that share corners with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra, corners with eight equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Nb(1)Al6Ga6 cuboctahedra, edges with eight equivalent Ga(1)Nb4Al4Ga4 cuboctahedra, edges with eight equivalent Al(1)Nb4Al2Ga6 cuboctahedra, faces with two equivalent Ga(3)Nb4Al4Ga4 cuboctahedra, faces with four equivalent Nb(1)Al6Ga6 cuboctahedra, faces with four equivalent Ga(2)Nb4Al8 cuboctahedra, faces with four equivalent Al(1)Nb4Al2Ga6 cuboctahedra, and faces with four equivalent Al(2)Nb4Al4Ga4 cuboctahedra.