Materials Data on Hg6S4IBr2Cl by Materials Project

Abstract

Hg6S4IBr2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.43 Å) and one longer (3.64 Å) Hg–I bond lengths. There are one shorter (3.15 Å) and one longer (3.35 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.50 Å. There are one shorter (3.27 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.62 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Hg–I bond lengths. There are one shorter (3.16 Å) and one longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2-, two equivalent Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.48 Å. There are one shorter (3.20 Å) and one longer (3.64 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. I1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. Cl1- is bonded in a water-like geometry to two Hg2+ atoms.