Materials Data on Ag7AsS6 by Materials Project

Abstract

Ag7AsS6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.84 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Ag–S bond lengths. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.21 Å) and one longer (2.23 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing SAg3As tetrahedra. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra.