Materials Data on TlCdBr3 by Materials Project
CdTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Br1- atoms to form edge-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.72–2.88 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.42–3.63 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.