Materials Data on CuHgSCl by Materials Project

Abstract

CuHgSCl crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form corner-sharing CuS2Cl2 tetrahedra. Both Cu–S bond lengths are 2.28 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to two equivalent S2- and one Cl1- atom. Both Cu–S bond lengths are 2.25 Å. The Cu–Cl bond length is 2.28 Å. There are two 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 (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form SCu2Hg2 tetrahedra that share corners with two equivalent SCu2Hg2 tetrahedra, corners with four equivalent ClCu2Hg2 tetrahedra, and corners with two equivalent SCu2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form SCu2Hg2 trigonal pyramids that share corners with two equivalent SCu2Hg2 tetrahedra, corners with four equivalent ClCu2Hg2 tetrahedra, and corners with two equivalent SCu2Hg2 trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Cu1+ and two equivalent Hg2+ atoms to form distorted ClCu2Hg2 tetrahedra that share corners with two equivalent ClCu2Hg2 tetrahedra, corners with four equivalent SCu2Hg2 tetrahedra, and corners with four equivalent SCu2Hg2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Hg2+ atoms.