DOI: 10.17188/1752132
title: Materials Data on Hg11I2BrClO4 by Materials Project

description: Hg11O4I2BrCl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Hg+1.09+ sites. In the first Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Br1- atom. There are one shorter (2.22 Å) and one longer (2.77 Å) Hg–O bond lengths. There are one shorter (3.55 Å) and one longer (3.79 Å) Hg–I bond lengths. The Hg–Br bond length is 3.48 Å. In the second Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.57 Å) and one longer (3.78 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.44 Å. In the third Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Br1- atom. The Hg–O bond length is 2.19 Å. The Hg–I bond length is 3.33 Å. The Hg–Br bond length is 3.07 Å. In the fourth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–I bond length is 3.37 Å. The Hg–Cl bond length is 2.98 Å. In the fifth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, one Br1-, and one Cl1- atom. There are one shorter (2.23 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.68 Å. The Hg–Cl bond length is 3.21 Å. In the sixth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.23 Å) and one longer (2.62 Å) Hg–O bond lengths. The Hg–Br bond length is 3.30 Å. In the seventh Hg+1.09+ site, Hg+1.09+ is bonded in a linear geometry to two O2-, two I1-, and one Br1- atom. Both Hg–O bond lengths are 2.08 Å. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–I bond lengths. The Hg–Br bond length is 3.66 Å. In the eighth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Br bond length is 3.61 Å. The Hg–Cl bond length is 3.09 Å. In the ninth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The Hg–O bond length is 2.20 Å. The Hg–Br bond length is 3.14 Å. In the tenth Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Cl1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.59 Å. The Hg–Cl bond length is 3.41 Å. In the eleventh Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Br1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.57 Å. The Hg–Br bond length is 3.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.09+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.09+ and one Br1- atom to form distorted edge-sharing OHg4Br tetrahedra. The O–Br bond length is 3.36 Å. In the third O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.56 Å. In the fourth O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.57 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to seven Hg+1.09+ and one O2- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to seven Hg+1.09+ and one O2- atom. Br1- is bonded in a 2-coordinate geometry to eight Hg+1.09+ and one O2- atom. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.09+ atoms.