Materials Data on K2HgCl4 by Materials Project

Abstract

K2HgCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.12–3.24 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.13–3.48 Å. Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.36 Å) and one longer (2.71 Å) Hg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four K1+ atoms. In the third Cl1- site, Cl1- is bonded to four K1+ and one Hg2+ atom to form distorted corner-sharing ClK4Hg trigonal bipyramids.