CuTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form CuTl12 cuboctahedra that share corners with four equivalent Cu(1)Tl12 cuboctahedra, corners with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with six equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Cu(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form TlTl8Cu4 cuboctahedra that share corners with twelve equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with ten equivalent Tl(1)Tl8Cu4 cuboctahedra. In the second Tl site, Tl(2) is bonded to four equivalent Cu(1) and eight equivalent Tl(1) atoms to form distorted TlTl8Cu4 cuboctahedra that share corners with four equivalent Tl(2)Tl8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with six equivalent Cu(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra.
CuTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form CuTl12 cuboctahedra that share corners with four equivalent Cu(1)Tl12 cuboctahedra, corners with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with six equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra. All Cu(1)-Tl(2) bond lengths are 3.23 Å. All Cu(1)-Tl(1) bond lengths are 3.38 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Cu(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form TlTl8Cu4 cuboctahedra that share corners with twelve equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Tl8Cu4 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with four equivalent Cu(1)Tl12 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, and faces with ten equivalent Tl(1)Tl8Cu4 cuboctahedra. All Tl(1)-Tl(1) bond lengths are 3.23 Å. All Tl(1)-Tl(2) bond lengths are 3.38 Å. In the second Tl site, Tl(2) is bonded to four equivalent Cu(1) and eight equivalent Tl(1) atoms to form distorted TlTl8Cu4 cuboctahedra that share corners with four equivalent Tl(2)Tl8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Tl12 cuboctahedra, edges with eight equivalent Tl(2)Tl8Cu4 cuboctahedra, edges with sixteen equivalent Tl(1)Tl8Cu4 cuboctahedra, faces with four equivalent Tl(2)Tl8Cu4 cuboctahedra, faces with six equivalent Cu(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Tl8Cu4 cuboctahedra.