Materials Data on Ag3SI by Materials Project

Abstract

Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (1, 1, -1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.08 Å. The Ag–S bond length is 1.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.61 Å. There are one shorter (2.85 Å) and one longer (3.35 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two S2- and one I1- atom. There are one shorter (2.79 Å) and one longer (2.80 Å) Ag–S bond lengths. The Ag–I bond length is 2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.01 Å. The Ag–S bond length is 1.17 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.57 Å. There are one shorter (2.86 Å) and one longer (3.34 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one I1- atom. The Ag–I bond length is 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Ag1+ atoms.