Materials Data on Hg3I2ClO6 by Materials Project

Abstract

Hg3O6I2Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3O6I2Cl sheets oriented in the (0, 1, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Hg–O bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to three O2- and one I5+ atom. There are a spread of Hg–O bond distances ranging from 2.15–2.75 Å. The Hg–I bond length is 2.66 Å. In the third Hg1+ site, Hg1+ is bonded to three O2- and one I5+ atom to form distorted HgIO3 trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.17–2.71 Å. The Hg–I bond length is 2.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg1+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Hg1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg1+ atoms. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a single-bond geometry to one Hg1+ atom. In the second I5+ site, I5+ is bonded in a single-bond geometry to one Hg1+ atom. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one HgIO3 trigonal pyramid.