Materials Data on AgHgSI by Materials Project

Abstract

AgHgSI crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two I1- atoms. Both Ag–S bond lengths are 2.57 Å. There are one shorter (2.84 Å) and one longer (3.18 Å) Ag–I bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.85 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- and four equivalent I1- atoms. Both Hg–S bond lengths are 2.43 Å. All Hg–I bond lengths are 3.51 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to two equivalent Ag1+ and six Hg2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms.