Materials Data on KHgH2Cl3O by Materials Project

Abstract

KHgH2OCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.34–3.56 Å. Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.49–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Hg2+ atoms to form distorted corner-sharing ClK2Hg2 trigonal pyramids.