ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. Th(1) is bonded to four equivalent Th(1) and eight equivalent Zr(1) atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent Th(1)Th4Zr8 cuboctahedra, corners with eight equivalent Zr(2)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Th4Zr8 cuboctahedra, faces with two equivalent Zr(2)Zr12 cuboctahedra, faces with eight equivalent Th(1)Th4Zr8 cuboctahedra, and faces with eight equivalent Zr(1)Th4Zr8 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Th(1), four equivalent Zr(1), and four equivalent Zr(2) atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent Zr(1)Th4Zr8 cuboctahedra, edges with eight equivalent Th(1)Th4Zr8 cuboctahedra, edges with eight equivalent Zr(1)Th4Zr8 cuboctahedra, edges with eight equivalent Zr(2)Zr12 cuboctahedra, faces with four equivalent Th(1)Th4Zr8 cuboctahedra, faces with four equivalent Zr(2)Zr12 cuboctahedra, and faces with ten equivalent Zr(1)Th4Zr8 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form ZrZr12 cuboctahedra that share corners with four equivalent Zr(2)Zr12 cuboctahedra, corners with eight equivalent Th(1)Th4Zr8 cuboctahedra, edges with eight equivalent Th(1)Th4Zr8 cuboctahedra, edges with sixteen equivalent Zr(1)Th4Zr8 cuboctahedra, faces with two equivalent Th(1)Th4Zr8 cuboctahedra, faces with eight equivalent Zr(1)Th4Zr8 cuboctahedra, and faces with eight equivalent Zr(2)Zr12 cuboctahedra.
ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. Th(1) is bonded to four equivalent Th(1) and eight equivalent Zr(1) atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent Th(1)Th4Zr8 cuboctahedra, corners with eight equivalent Zr(2)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Th4Zr8 cuboctahedra, faces with two equivalent Zr(2)Zr12 cuboctahedra, faces with eight equivalent Th(1)Th4Zr8 cuboctahedra, and faces with eight equivalent Zr(1)Th4Zr8 cuboctahedra. All Th(1)-Th(1) bond lengths are 3.28 Å. All Th(1)-Zr(1) bond lengths are 3.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Th(1), four equivalent Zr(1), and four equivalent Zr(2) atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent Zr(1)Th4Zr8 cuboctahedra, edges with eight equivalent Th(1)Th4Zr8 cuboctahedra, edges with eight equivalent Zr(1)Th4Zr8 cuboctahedra, edges with eight equivalent Zr(2)Zr12 cuboctahedra, faces with four equivalent Th(1)Th4Zr8 cuboctahedra, faces with four equivalent Zr(2)Zr12 cuboctahedra, and faces with ten equivalent Zr(1)Th4Zr8 cuboctahedra. All Zr(1)-Zr(1) bond lengths are 3.28 Å. All Zr(1)-Zr(2) bond lengths are 3.22 Å. In the second Zr site, Zr(2) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form ZrZr12 cuboctahedra that share corners with four equivalent Zr(2)Zr12 cuboctahedra, corners with eight equivalent Th(1)Th4Zr8 cuboctahedra, edges with eight equivalent Th(1)Th4Zr8 cuboctahedra, edges with sixteen equivalent Zr(1)Th4Zr8 cuboctahedra, faces with two equivalent Th(1)Th4Zr8 cuboctahedra, faces with eight equivalent Zr(1)Th4Zr8 cuboctahedra, and faces with eight equivalent Zr(2)Zr12 cuboctahedra. All Zr(2)-Zr(2) bond lengths are 3.28 Å.