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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgHgSI by Materials Project

AgHgSI crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form corner-sharing AgS2I2 tetrahedra. There are one shorter (2.61 Å) and one longer (2.67 Å) Ag–S bond lengths. There are one shorter (2.80 Å) and one longer (2.94 Å) Ag–I bond lengths. Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.40 Å. S2- is bonded to two equivalent Ag1+ and two equivalent Hg2+ atoms to form distorted corner-sharing SAg2Hg2 trigonal pyramids. I1- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHgSI by Materials Project

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.

36 MATERIALS SCIENCE↗