Materials Data on Ag7PSe6 by Materials Project

Abstract

Ag7PSe6 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 Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.66–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Ag–Se bond lengths. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.25 Å) and one longer (2.28 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and one P5+ atom to form corner-sharing SeAg3P tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SeAg3P tetrahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.