Materials Data on Ag7PS6 by Materials Project

Abstract

Ag7PS6 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 distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second 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 2.52–3.14 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Ag–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. 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 in a 7-coordinate geometry to seven Ag1+ atoms.