CeFeNi4 crystallizes in the hexagonal P-6m2 space group. Ce(1) is bonded in a distorted hexagonal planar geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. Fe(1) is bonded to three equivalent Ce(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeCe3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)Ce3Ni9 cuboctahedra, faces with two equivalent Fe(1)Ce3Ni9 cuboctahedra, faces with three equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Ce(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiCe3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)Ce3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)Ce3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Ce(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form NiCe4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)Ce3Ni9 cuboctahedra, corners with four equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)Ce3Ni9 cuboctahedra, faces with six equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra.
CeFeNi4 crystallizes in the hexagonal P-6m2 space group. Ce(1) is bonded in a distorted hexagonal planar geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. All Ce(1)-Fe(1) bond lengths are 2.86 Å. All Ce(1)-Ni(1) bond lengths are 2.86 Å. All Ce(1)-Ni(2) bond lengths are 3.20 Å. Fe(1) is bonded to three equivalent Ce(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeCe3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)Ce3Ni9 cuboctahedra, faces with two equivalent Fe(1)Ce3Ni9 cuboctahedra, faces with three equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra. All Fe(1)-Ni(1) bond lengths are 2.86 Å. All Fe(1)-Ni(2) bond lengths are 2.48 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Ce(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiCe3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)Ce3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)Ce3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.48 Å. In the second Ni site, Ni(2) is bonded to four equivalent Ce(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form NiCe4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)Ce3Ni9 cuboctahedra, corners with four equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)Ce3Ni9 cuboctahedra, faces with six equivalent Ni(1)Ce3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)Ce4Fe2Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni(2)-Ni(2) bond lengths.