Materials Data on Ag3SBr by Materials Project

Abstract

Ag3SBr 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 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.49 Å. Both Ag–Br bond lengths are 3.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.53 Å) and one longer (2.58 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.52 Å. Both Ag–Br bond lengths are 3.11 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.52 Å. Both Ag–Br bond lengths are 3.01 Å. S2- is bonded to six Ag1+ atoms to form corner-sharing SAg6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. Br1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.