NdCo4Al crystallizes in the hexagonal P-6m2 space group. Nd(1) is bonded in a 18-coordinate geometry to three equivalent Co(1), twelve equivalent Co(2), and three equivalent Al(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Nd(1), six equivalent Co(2), and three equivalent Al(1) atoms to form distorted CoNd3Al3Co6 cuboctahedra that share corners with twelve equivalent Co(2)Nd4Al2Co6 cuboctahedra, edges with six equivalent Co(1)Nd3Al3Co6 cuboctahedra, faces with two equivalent Co(1)Nd3Al3Co6 cuboctahedra, and faces with eighteen equivalent Co(2)Nd4Al2Co6 cuboctahedra. In the second Co site, Co(2) is bonded to four equivalent Nd(1), two equivalent Co(1), four equivalent Co(2), and two equivalent Al(1) atoms to form distorted CoNd4Al2Co6 cuboctahedra that share corners with four equivalent Co(1)Nd3Al3Co6 cuboctahedra, corners with sixteen equivalent Co(2)Nd4Al2Co6 cuboctahedra, edges with ten equivalent Co(2)Nd4Al2Co6 cuboctahedra, faces with six equivalent Co(1)Nd3Al3Co6 cuboctahedra, and faces with ten equivalent Co(2)Nd4Al2Co6 cuboctahedra. Al(1) is bonded in a 12-coordinate geometry to three equivalent Nd(1), three equivalent Co(1), and six equivalent Co(2) atoms.
NdCo4Al crystallizes in the hexagonal P-6m2 space group. Nd(1) is bonded in a 18-coordinate geometry to three equivalent Co(1), twelve equivalent Co(2), and three equivalent Al(1) atoms. All Nd(1)-Co(1) bond lengths are 2.98 Å. All Nd(1)-Co(2) bond lengths are 3.21 Å. All Nd(1)-Al(1) bond lengths are 2.98 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Nd(1), six equivalent Co(2), and three equivalent Al(1) atoms to form distorted CoNd3Al3Co6 cuboctahedra that share corners with twelve equivalent Co(2)Nd4Al2Co6 cuboctahedra, edges with six equivalent Co(1)Nd3Al3Co6 cuboctahedra, faces with two equivalent Co(1)Nd3Al3Co6 cuboctahedra, and faces with eighteen equivalent Co(2)Nd4Al2Co6 cuboctahedra. All Co(1)-Co(2) bond lengths are 2.40 Å. All Co(1)-Al(1) bond lengths are 2.98 Å. In the second Co site, Co(2) is bonded to four equivalent Nd(1), two equivalent Co(1), four equivalent Co(2), and two equivalent Al(1) atoms to form distorted CoNd4Al2Co6 cuboctahedra that share corners with four equivalent Co(1)Nd3Al3Co6 cuboctahedra, corners with sixteen equivalent Co(2)Nd4Al2Co6 cuboctahedra, edges with ten equivalent Co(2)Nd4Al2Co6 cuboctahedra, faces with six equivalent Co(1)Nd3Al3Co6 cuboctahedra, and faces with ten equivalent Co(2)Nd4Al2Co6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.65 Å) Co(2)-Co(2) bond lengths. Both Co(2)-Al(1) bond lengths are 2.45 Å. Al(1) is bonded in a 12-coordinate geometry to three equivalent Nd(1), three equivalent Co(1), and six equivalent Co(2) atoms.