Materials Data on CsHgBr3 by Materials Project

Abstract

CsHgBr3 crystallizes in the monoclinic C2/c 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 3.78–4.24 Å. In the second 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 3.92–4.15 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.54–3.56 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.54–2.88 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Hg2+ atoms to form distorted corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Cs1+ and two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two Hg2+ atoms.