ThFe2Co3 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to eight equivalent Fe(1), four equivalent Co(1), and six equivalent Co(2) atoms. Fe(1) is bonded to four equivalent Th(1), two equivalent Fe(1), two equivalent Co(1), and four equivalent Co(2) atoms to form distorted FeTh4Fe2Co6 cuboctahedra that share corners with four equivalent Co(1)Th4Fe4Co4 cuboctahedra, corners with twelve equivalent Fe(1)Th4Fe2Co6 cuboctahedra, edges with four equivalent Co(1)Th4Fe4Co4 cuboctahedra, edges with six equivalent Fe(1)Th4Fe2Co6 cuboctahedra, faces with four equivalent Co(1)Th4Fe4Co4 cuboctahedra, and faces with six equivalent Fe(1)Th4Fe2Co6 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Co(2) atoms to form CoTh4Fe4Co4 cuboctahedra that share corners with eight equivalent Fe(1)Th4Fe2Co6 cuboctahedra, corners with eight equivalent Co(1)Th4Fe4Co4 cuboctahedra, edges with two equivalent Co(1)Th4Fe4Co4 cuboctahedra, edges with eight equivalent Fe(1)Th4Fe2Co6 cuboctahedra, faces with two equivalent Co(1)Th4Fe4Co4 cuboctahedra, and faces with eight equivalent Fe(1)Th4Fe2Co6 cuboctahedra. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Th(1), four equivalent Fe(1), and two equivalent Co(1) atoms.
ThFe2Co3 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to eight equivalent Fe(1), four equivalent Co(1), and six equivalent Co(2) atoms. All Th(1)-Fe(1) bond lengths are 3.20 Å. All Th(1)-Co(1) bond lengths are 3.21 Å. There are two shorter (2.79 Å) and four longer (2.92 Å) Th(1)-Co(2) bond lengths. Fe(1) is bonded to four equivalent Th(1), two equivalent Fe(1), two equivalent Co(1), and four equivalent Co(2) atoms to form distorted FeTh4Fe2Co6 cuboctahedra that share corners with four equivalent Co(1)Th4Fe4Co4 cuboctahedra, corners with twelve equivalent Fe(1)Th4Fe2Co6 cuboctahedra, edges with four equivalent Co(1)Th4Fe4Co4 cuboctahedra, edges with six equivalent Fe(1)Th4Fe2Co6 cuboctahedra, faces with four equivalent Co(1)Th4Fe4Co4 cuboctahedra, and faces with six equivalent Fe(1)Th4Fe2Co6 cuboctahedra. Both Fe(1)-Fe(1) bond lengths are 2.50 Å. Both Fe(1)-Co(1) bond lengths are 2.49 Å. All Fe(1)-Co(2) bond lengths are 2.45 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Co(2) atoms to form CoTh4Fe4Co4 cuboctahedra that share corners with eight equivalent Fe(1)Th4Fe2Co6 cuboctahedra, corners with eight equivalent Co(1)Th4Fe4Co4 cuboctahedra, edges with two equivalent Co(1)Th4Fe4Co4 cuboctahedra, edges with eight equivalent Fe(1)Th4Fe2Co6 cuboctahedra, faces with two equivalent Co(1)Th4Fe4Co4 cuboctahedra, and faces with eight equivalent Fe(1)Th4Fe2Co6 cuboctahedra. All Co(1)-Co(2) bond lengths are 2.52 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Th(1), four equivalent Fe(1), and two equivalent Co(1) atoms.