Materials Data on K2HgHCl4 by Materials Project

Abstract

(K2HgCl4)2H2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of four dihydrogen molecules and one K2HgCl4 framework. In the K2HgCl4 framework, 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 3.20–3.30 Å. In the second 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 3.20–3.29 Å. Hg1+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.48–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg1+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg1+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids.