Materials Data on Si2Hg6O7 by Materials Project

Abstract

Hg6Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.71 Å. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.16 Å) and two longer (2.91 Å) Hg–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg1+ and one Si4+ atom.