Materials Data on Hg3SO6 by Materials Project

Abstract

Hg3O2(SO4) crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.97 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Hg–O bond lengths are 2.11 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.