Materials Data on CuHgSI by Materials Project

Abstract

CuHgSI crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form corner-sharing CuS2I2 tetrahedra. Both Cu–S bond lengths are 2.28 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Cu–I bond lengths. Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–S bond lengths. There are one shorter (3.25 Å) and one longer (3.34 Å) Hg–I bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form SCu2Hg2 trigonal pyramids that share corners with eight equivalent ICu2Hg2 tetrahedra and corners with four equivalent SCu2Hg2 trigonal pyramids. I1- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form distorted ICu2Hg2 tetrahedra that share corners with four equivalent ICu2Hg2 tetrahedra and corners with eight equivalent SCu2Hg2 trigonal pyramids.