Materials Data on Cs2ZnCl4 by Materials Project

Abstract

Cs2ZnCl4 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.88 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Zn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom.