ThFe5 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeTh4Fe8 cuboctahedra that share corners with eight equivalent Fe(2)Th3Fe6 cuboctahedra, corners with sixteen equivalent Fe(1)Th4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Th3Fe6 cuboctahedra, edges with ten equivalent Fe(1)Th4Fe8 cuboctahedra, faces with four equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with ten equivalent Fe(1)Th4Fe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Th(1) and six equivalent Fe(1) atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, corners with fifteen equivalent Fe(2)Th3Fe6 cuboctahedra, edges with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, faces with five equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with six equivalent Fe(1)Th4Fe8 cuboctahedra.
ThFe5 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. All Th(1)-Fe(2) bond lengths are 2.94 Å. All Th(1)-Fe(1) bond lengths are 3.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeTh4Fe8 cuboctahedra that share corners with eight equivalent Fe(2)Th3Fe6 cuboctahedra, corners with sixteen equivalent Fe(1)Th4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Th3Fe6 cuboctahedra, edges with ten equivalent Fe(1)Th4Fe8 cuboctahedra, faces with four equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with ten equivalent Fe(1)Th4Fe8 cuboctahedra. All Fe(1)-Fe(1) bond lengths are 2.54 Å. All Fe(1)-Fe(2) bond lengths are 2.51 Å. In the second Fe site, Fe(2) is bonded to three equivalent Th(1) and six equivalent Fe(1) atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, corners with fifteen equivalent Fe(2)Th3Fe6 cuboctahedra, edges with twelve equivalent Fe(1)Th4Fe8 cuboctahedra, faces with five equivalent Fe(2)Th3Fe6 cuboctahedra, and faces with six equivalent Fe(1)Th4Fe8 cuboctahedra.