Materials Data on Cs3HgBr5 by Materials Project

Abstract

Cs3HgBr5 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 3.58–3.89 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 3.68–4.23 Å. Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.71 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form distorted face-sharing BrCs6 octahedra. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom.