Tl2TeI6 crystallizes in the monoclinic P2_1/c space group. Tl(1) is bonded in a 3-coordinate geometry to one I(3) and two equivalent I(2) atoms. Te(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Te(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one Te(1) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to one Tl(1) and one Te(1) atom.
Tl2TeI6 crystallizes in the monoclinic P2_1/c space group. Tl(1) is bonded in a 3-coordinate geometry to one I(3) and two equivalent I(2) atoms. The Tl(1)-I(3) bond length is 3.58 Å. There is one shorter (3.51 Å) and one longer (3.57 Å) Tl(1)-I(2) bond length. Te(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. Both Te(1)-I(1) bond lengths are 2.97 Å. Both Te(1)-I(2) bond lengths are 2.96 Å. Both Te(1)-I(3) bond lengths are 2.97 Å. There are three inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Te(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one Te(1) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to one Tl(1) and one Te(1) atom.