Materials Data on Ag3SI by Materials Project

Abstract

Ag3SI crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.12 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.55 Å. There are one shorter (3.01 Å) and one longer (3.21 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.15 Å. S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 pentagonal pyramids. I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.