ThCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Ce(2) and eight equivalent Ce(1) atoms to form ThCe12 cuboctahedra that share corners with four equivalent Th(1)Ce12 cuboctahedra, corners with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with six equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Th(1), four equivalent Ce(1), and four equivalent Ce(2) atoms to form CeCe8Th4 cuboctahedra that share corners with twelve equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with ten equivalent Ce(1)Ce8Th4 cuboctahedra. In the second Ce site, Ce(2) is bonded to four equivalent Th(1) and eight equivalent Ce(1) atoms to form CeCe8Th4 cuboctahedra that share corners with four equivalent Ce(2)Ce8Th4 cuboctahedra, corners with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, faces with six equivalent Th(1)Ce12 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra.
ThCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Ce(2) and eight equivalent Ce(1) atoms to form ThCe12 cuboctahedra that share corners with four equivalent Th(1)Ce12 cuboctahedra, corners with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with six equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra. All Th(1)-Ce(2) bond lengths are 3.40 Å. All Th(1)-Ce(1) bond lengths are 3.39 Å. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Th(1), four equivalent Ce(1), and four equivalent Ce(2) atoms to form CeCe8Th4 cuboctahedra that share corners with twelve equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with ten equivalent Ce(1)Ce8Th4 cuboctahedra. All Ce(1)-Ce(1) bond lengths are 3.40 Å. All Ce(1)-Ce(2) bond lengths are 3.39 Å. In the second Ce site, Ce(2) is bonded to four equivalent Th(1) and eight equivalent Ce(1) atoms to form CeCe8Th4 cuboctahedra that share corners with four equivalent Ce(2)Ce8Th4 cuboctahedra, corners with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, faces with six equivalent Th(1)Ce12 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra.