Materials Data on Cs2CdBr4 by Materials Project

Abstract

Cs2CdBr4 crystallizes in the monoclinic P2_1/c 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 3.62–4.08 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 3.69–3.95 Å. Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Cd–Br bond distances ranging from 2.59–2.64 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded to four Cs1+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing BrCs4Cd trigonal bipyramids. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom.