Materials Data on Hg2IO by Materials Project

Abstract

Hg2OI crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Hg2OI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to three equivalent O2- and two equivalent I1- atoms. There are two shorter (2.20 Å) and one longer (2.62 Å) Hg–O bond lengths. There are one shorter (3.09 Å) and one longer (3.17 Å) Hg–I bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. O2- is bonded to four Hg+1.50+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. I1- is bonded in a 2-coordinate geometry to two equivalent Hg+1.50+ atoms.