Materials Data on K2Hg3S3O10 by Materials Project

Abstract

K2(SO3)3Hg3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four Hg3O clusters and one K2(SO3)3 framework. In each Hg3O cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.15 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.11 Å. O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the K2(SO3)3 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.40 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S4+ atom.