Materials Data on K3Hg3S2Cl5O6 by Materials Project
K3Hg3S2O6Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. The K–Cl bond length is 3.44 Å. 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 2.63–2.85 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.38–3.51 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hg–Cl bond distances ranging from 2.36–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.47–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.46 Å. There are a spread of Hg–Cl bond distances ranging from 2.49–3.40 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 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 1-coordinate geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and three Hg2+ atoms.