Materials Data on KHg5Cl11 by Materials Project

Abstract

KHg5Cl11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.33–3.89 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to seven Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.43 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Cl1- atoms. There are two shorter (2.34 Å) and four longer (3.38 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 three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and three equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Hg2+ atoms to form corner-sharing ClK2Hg4 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 K1+ and three Hg2+ atoms.