Materials Data on Cs2CdBr4 by Materials Project

Abstract

Cs2CdBr4 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 Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.66–4.16 Å. In the second 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 3.72–3.78 Å. Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Cd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom.