CuTl2Te2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Te(1) atoms. Tl(1) is bonded to four equivalent Tl(1) and four equivalent Te(1) atoms to form a mixture of distorted edge, face, and corner-sharing TlTl4Te4 hexagonal bipyramids. Te(1) is bonded in a 9-coordinate geometry to four equivalent Cu(1), four equivalent Tl(1), and one Te(1) atom.
CuTl2Te2 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Te(1) atoms. All Cu(1)-Te(1) bond lengths are 3.36 Å. Tl(1) is bonded to four equivalent Tl(1) and four equivalent Te(1) atoms to form a mixture of distorted edge, face, and corner-sharing TlTl4Te4 hexagonal bipyramids. All Tl(1)-Tl(1) bond lengths are 3.05 Å. All Tl(1)-Te(1) bond lengths are 3.40 Å. Te(1) is bonded in a 9-coordinate geometry to four equivalent Cu(1), four equivalent Tl(1), and one Te(1) atom. The Te(1)-Te(1) bond length is 2.84 Å.