Materials Data on Hg3S2O11 by Materials Project

Abstract

(Hg3(SO5)2)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two Hg3(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Hg3(SO5)2 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded to six O atoms to form HgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.60 Å. In the second Hg site, Hg is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) Hg–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Hg and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one S atom.