Materials Data on Cs2ZnBr4 by Materials Project
Cs2ZnBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.81–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.62–4.13 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.43–2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom.