Materials Data on Hg3(SCl)2 by Materials Project

Hg3S2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.36 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.12 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing HgS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.37 Å) and one longer (2.45 Å) Hg–S bond lengths. All Hg–Cl bond lengths are 3.28 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Hg–S bond lengths are 2.78 Å. There are one shorter (2.45 Å) and one longer (2.55 Å) Hg–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form distorted SHg4 trigonal pyramids that share corners with two equivalent ClHg5 square pyramids, corners with two equivalent SHg4 trigonal pyramids, and edges with two equivalent ClHg5 square pyramids. In the second S2- site, S2- is bonded in an L-shaped geometry to two Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with four equivalent ClHg5 square pyramids, corners with two equivalent SHg4 trigonal pyramids, edges with four equivalent ClHg5 square pyramids, and edges with two equivalent SHg4 trigonal pyramids.