Materials Data on Ag3SBr by Materials Project

Abstract

Ag3SBr is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.51 Å. There are a spread of Ag–Br bond distances ranging from 2.90–3.67 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.50 Å. There are a spread of Ag–Br bond distances ranging from 3.17–3.56 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 2.48 Å. Both Ag–Br bond lengths are 3.24 Å. S2- is bonded to six Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with four equivalent BrAg12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded to twelve Ag1+ atoms to form BrAg12 cuboctahedra that share corners with four equivalent BrAg12 cuboctahedra, faces with two equivalent BrAg12 cuboctahedra, and faces with eight equivalent SAg6 octahedra.