Materials Data on KHg2S(ClO)3 by Materials Project

Abstract

KHg2S(OCl)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Hg–O bond lengths are 2.91 Å. There are a spread of Hg–Cl bond distances ranging from 2.32–3.48 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.24 Å) Hg–Cl bond lengths. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.