Materials Data on Cs2MnBr4 by Materials Project

Abstract

Cs2MnBr4 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 3.76–4.20 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 3.68–4.16 Å. Mn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Mn–Br bond distances ranging from 2.48–2.50 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 Mn2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Mn2+ atom.