CrTl4I6 crystallizes in the orthorhombic Cccm space group. Cr(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent I(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to 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 3-coordinate geometry to one Cr(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms. In the third I site, I(3) is bonded in a single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms.
CrTl4I6 crystallizes in the orthorhombic Cccm space group. Cr(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. Both Cr(1)-I(1) bond lengths are 3.34 Å. Both Cr(1)-I(2) bond lengths are 2.80 Å. Both Cr(1)-I(3) bond lengths are 2.75 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent I(1) atoms. Both Tl(1)-I(1) bond lengths are 3.41 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent I(2) and two equivalent I(3) atoms. Both Tl(2)-I(2) bond lengths are 3.53 Å. Both Tl(2)-I(3) bond lengths are 3.56 Å. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms. In the third I site, I(3) is bonded in a single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms.