Materials Data on Rb2ZnBr4 by Materials Project

Abstract

Rb2ZnBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–4.02 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.44 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Rb1+ and one Zn2+ atom.