Materials Data on Hg3S2ICl by Materials Project

Abstract

Hg3S2ICl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.46 Å. Both Hg–I bond lengths are 3.61 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2-, three I1-, and one Cl1- atom to form distorted HgS2I3Cl octahedra that share corners with four equivalent HgS2I2Cl2 octahedra and an edgeedge with one HgS2I3Cl octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.24 Å) and two longer (3.62 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.20 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms to form distorted HgS2I2Cl2 octahedra that share corners with four equivalent HgS2I3Cl octahedra and edges with two equivalent HgS2I2Cl2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.43 Å. Both Hg–I bond lengths are 3.34 Å. Both Hg–Cl bond lengths are 3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are one shorter (3.08 Å) and one longer (3.25 Å) Hg–I bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, one I1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.48 Å. The Hg–I bond length is 3.36 Å. There are one shorter (2.74 Å) and one longer (3.39 Å) Hg–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one I1- atom. The S–I bond length is 4.00 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ and two equivalent S2- atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.