Materials Data on Tl2CuI3 by Materials Project
CuTl2I3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form distorted edge-sharing CuI4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.68 Å) Cu–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–3.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms.