Materials Data on HgH2SO5 by Materials Project

Abstract

HgH2SO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and two H1+ atoms.