LaNi4Al crystallizes in the hexagonal P-6m2 space group. La(1) is bonded in a 18-coordinate geometry to three equivalent Ni(1), twelve equivalent Ni(2), and three equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent La(1), six equivalent Ni(2), and three equivalent Al(1) atoms to form distorted NiLa3Al3Ni6 cuboctahedra that share corners with twelve equivalent Ni(2)La4Al2Ni6 cuboctahedra, edges with six equivalent Ni(1)La3Al3Ni6 cuboctahedra, faces with two equivalent Ni(1)La3Al3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)La4Al2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent La(1), two equivalent Ni(1), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with four equivalent Ni(1)La3Al3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)La4Al2Ni6 cuboctahedra, edges with ten equivalent Ni(2)La4Al2Ni6 cuboctahedra, faces with six equivalent Ni(1)La3Al3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)La4Al2Ni6 cuboctahedra. Al(1) is bonded in a 12-coordinate geometry to three equivalent La(1), three equivalent Ni(1), and six equivalent Ni(2) atoms.
LaNi4Al crystallizes in the hexagonal P-6m2 space group. La(1) is bonded in a 18-coordinate geometry to three equivalent Ni(1), twelve equivalent Ni(2), and three equivalent Al(1) atoms. All La(1)-Ni(1) bond lengths are 2.98 Å. All La(1)-Ni(2) bond lengths are 3.23 Å. All La(1)-Al(1) bond lengths are 2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent La(1), six equivalent Ni(2), and three equivalent Al(1) atoms to form distorted NiLa3Al3Ni6 cuboctahedra that share corners with twelve equivalent Ni(2)La4Al2Ni6 cuboctahedra, edges with six equivalent Ni(1)La3Al3Ni6 cuboctahedra, faces with two equivalent Ni(1)La3Al3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)La4Al2Ni6 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.43 Å. All Ni(1)-Al(1) bond lengths are 2.98 Å. In the second Ni site, Ni(2) is bonded to four equivalent La(1), two equivalent Ni(1), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with four equivalent Ni(1)La3Al3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)La4Al2Ni6 cuboctahedra, edges with ten equivalent Ni(2)La4Al2Ni6 cuboctahedra, faces with six equivalent Ni(1)La3Al3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)La4Al2Ni6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.61 Å) Ni(2)-Ni(2) bond lengths. Both Ni(2)-Al(1) bond lengths are 2.45 Å. Al(1) is bonded in a 12-coordinate geometry to three equivalent La(1), three equivalent Ni(1), and six equivalent Ni(2) atoms.