Materials Data on TlCdI3 by Materials Project

TlCdI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. There are a spread of Cd–I bond distances ranging from 2.92–3.09 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.55–3.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one Tl1+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.