Materials Data on Ag3AsS4 by Materials Project

Abstract

Ag3AsS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.59 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve AgS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra.