Materials Data on K3Hg3S2Br5O6 by Materials Project

Abstract

K3Hg2(SO3)2Hg(Br)5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of twenty hydrobromic acid molecules; four mercury molecules; and two K3Hg2(SO3)2 sheets oriented in the (0, 0, 1) direction. In each K3Hg2(SO3)2 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.90 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.26 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a single-bond geometry to one S2- atom. The Hg–S bond length is 2.50 Å. In the second Hg2+ site, Hg2+ is bonded in a single-bond geometry to one S2- atom. The Hg–S bond length is 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. All S–O bond lengths are 1.49 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom.