Materials Data on TlGeBr3 by Materials Project

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.

TlGeBr3结晶于正交晶系Pnma空间群，其晶体结构为三维网状结构。Tl⁺采取八配位几何，与8个Br⁻键合，Tl-Br键长分布范围为3.45~3.59 Å。Ge²⁺与6个Br⁻键合，形成共享棱边的GeBr₆八面体配位单元，Ge-Br键长分布范围为2.64~3.12 Å。体系中存在3种不等价的Br⁻配位位点：在第一种Br⁻位点中，Br⁻以五配位几何与3个等价的Tl⁺及2个等价的Ge²⁺键合；在第二种Br⁻位点中，Br⁻以畸变矩形跷跷板状配位几何与1个Tl⁺及3个等价的Ge²⁺键合；在第三种Br⁻位点中，Br⁻以五配位几何与4个等价的Tl⁺及1个Ge²⁺键合。