Materials Data on Ag3SI by Materials Project

Abstract

Ag3SI crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.53 Å. Both Ag–I bond lengths are 3.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.54 Å) and one longer (2.63 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.56 Å. Both Ag–I bond lengths are 3.21 Å. In the fourth 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. Both Ag–I bond lengths are 3.11 Å. S2- is bonded to six Ag1+ atoms to form corner-sharing SAg6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. I1- is bonded in a 12-coordinate geometry to six Ag1+ atoms.