Materials Data on K2HgCl4O by Materials Project

Abstract

K2HgOCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both K–O bond lengths are 3.15 Å. There are a spread of K–Cl bond distances ranging from 3.14–3.61 Å. In the second K site, K is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both K–O bond lengths are 3.00 Å. There are a spread of K–Cl bond distances ranging from 3.11–3.61 Å. Hg is bonded to six Cl atoms to form distorted edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.45–3.00 Å. O is bonded in a rectangular see-saw-like geometry to four K atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to three equivalent K and two equivalent Hg atoms to form distorted ClK3Hg2 trigonal bipyramids that share corners with twelve ClK3Hg2 trigonal bipyramids and edges with eight ClK4Hg trigonal bipyramids. In the second Cl site, Cl is bonded to three equivalent K and two equivalent Hg atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the third Cl site, Cl is bonded to four K and one Hg atom to form a mixture of distorted edge and corner-sharing ClK4Hg trigonal bipyramids.