Materials Data on TlGeBr3 by Materials Project

Abstract

TlGeBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.45–3.59 Å. Ge2+ is bonded to six Br1- atoms to form edge-sharing GeBr6 octahedra. There are a spread of Ge–Br bond distances ranging from 2.64–3.12 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Ge2+ atom.