Materials Data on K2HgH2Cl4O by Materials Project

Abstract

K2HgH2OCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.35 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.88 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.48 Å. Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.44–3.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg2+ atom.