LaNi4Fe crystallizes in the hexagonal P-6m2 space group. La(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. Fe(1) is bonded to three equivalent La(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeLa3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)La3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)La4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)La3Ni9 cuboctahedra, faces with two equivalent Fe(1)La3Ni9 cuboctahedra, faces with three equivalent Ni(1)La3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)La4Fe2Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent La(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiLa3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)La3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)La4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)La3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)La3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)La3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)La4Fe2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent La(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form NiLa4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)La3Ni9 cuboctahedra, corners with four equivalent Ni(1)La3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)La4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)La4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)La3Ni9 cuboctahedra, faces with six equivalent Ni(1)La3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)La4Fe2Ni6 cuboctahedra.
LaNi4Fe crystallizes in the hexagonal P-6m2 space group. La(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. All La(1)-Fe(1) bond lengths are 2.91 Å. All La(1)-Ni(1) bond lengths are 2.91 Å. All La(1)-Ni(2) bond lengths are 3.21 Å. Fe(1) is bonded to three equivalent La(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeLa3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)La3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)La4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)La3Ni9 cuboctahedra, faces with two equivalent Fe(1)La3Ni9 cuboctahedra, faces with three equivalent Ni(1)La3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)La4Fe2Ni6 cuboctahedra. All Fe(1)-Ni(1) bond lengths are 2.91 Å. All Fe(1)-Ni(2) bond lengths are 2.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent La(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiLa3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)La3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)La4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)La3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)La3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)La3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)La4Fe2Ni6 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.46 Å. In the second Ni site, Ni(2) is bonded to four equivalent La(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form NiLa4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)La3Ni9 cuboctahedra, corners with four equivalent Ni(1)La3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)La4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)La4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)La3Ni9 cuboctahedra, faces with six equivalent Ni(1)La3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)La4Fe2Ni6 cuboctahedra. All Ni(2)-Ni(2) bond lengths are 2.52 Å.