Materials Data on Hg3S2BrCl by Materials Project

Abstract

Hg3S2BrCl 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 5-coordinate geometry to two S2-, one Br1-, and two Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–S bond lengths. The Hg–Br bond length is 3.44 Å. There are one shorter (2.81 Å) and one longer (3.06 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. The Hg–Br bond length is 3.33 Å. There are one shorter (2.87 Å) and one longer (3.08 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.29 Å) and two longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, one Br1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. The Hg–Br bond length is 3.49 Å. There are one shorter (2.85 Å) and one longer (3.29 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of edge and corner-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.27 Å) and two longer (3.33 Å) Hg–Br 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+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.