Zr3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Cd(1) atoms to form ZrZr8Cd4 cuboctahedra that share corners with twelve equivalent Zr(1)Zr8Cd4 cuboctahedra, edges with eight equivalent Zr(1)Zr8Cd4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Cd4 cuboctahedra, edges with eight equivalent Cd(1)Zr12 cuboctahedra, faces with four equivalent Zr(2)Zr8Cd4 cuboctahedra, faces with four equivalent Cd(1)Zr12 cuboctahedra, and faces with ten equivalent Zr(1)Zr8Cd4 cuboctahedra. In the second Zr site, Zr(2) is bonded to eight equivalent Zr(1) and four equivalent Cd(1) atoms to form distorted ZrZr8Cd4 cuboctahedra that share corners with four equivalent Zr(2)Zr8Cd4 cuboctahedra, corners with eight equivalent Cd(1)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr8Cd4 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Cd4 cuboctahedra, faces with four equivalent Zr(2)Zr8Cd4 cuboctahedra, faces with six equivalent Cd(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Cd4 cuboctahedra. Cd(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form CdZr12 cuboctahedra that share corners with four equivalent Cd(1)Zr12 cuboctahedra, corners with eight equivalent Zr(2)Zr8Cd4 cuboctahedra, edges with eight equivalent Cd(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Cd4 cuboctahedra, faces with four equivalent Cd(1)Zr12 cuboctahedra, faces with six equivalent Zr(2)Zr8Cd4 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Cd4 cuboctahedra.
Zr3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Cd(1) atoms to form ZrZr8Cd4 cuboctahedra that share corners with twelve equivalent Zr(1)Zr8Cd4 cuboctahedra, edges with eight equivalent Zr(1)Zr8Cd4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Cd4 cuboctahedra, edges with eight equivalent Cd(1)Zr12 cuboctahedra, faces with four equivalent Zr(2)Zr8Cd4 cuboctahedra, faces with four equivalent Cd(1)Zr12 cuboctahedra, and faces with ten equivalent Zr(1)Zr8Cd4 cuboctahedra. All Zr(1)-Zr(1) bond lengths are 3.10 Å. All Zr(1)-Zr(2) bond lengths are 3.18 Å. All Zr(1)-Cd(1) bond lengths are 3.18 Å. In the second Zr site, Zr(2) is bonded to eight equivalent Zr(1) and four equivalent Cd(1) atoms to form distorted ZrZr8Cd4 cuboctahedra that share corners with four equivalent Zr(2)Zr8Cd4 cuboctahedra, corners with eight equivalent Cd(1)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr8Cd4 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Cd4 cuboctahedra, faces with four equivalent Zr(2)Zr8Cd4 cuboctahedra, faces with six equivalent Cd(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Cd4 cuboctahedra. All Zr(2)-Cd(1) bond lengths are 3.10 Å. Cd(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form CdZr12 cuboctahedra that share corners with four equivalent Cd(1)Zr12 cuboctahedra, corners with eight equivalent Zr(2)Zr8Cd4 cuboctahedra, edges with eight equivalent Cd(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Cd4 cuboctahedra, faces with four equivalent Cd(1)Zr12 cuboctahedra, faces with six equivalent Zr(2)Zr8Cd4 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Cd4 cuboctahedra.