Materials Data on CsHg5Cl11 by Materials Project

Abstract

CsHg5Cl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CsHg5Cl11 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (3.37 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Hg2+ atoms to form corner-sharing ClCs2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.