Materials Data on Ag5PSeO4 by Materials Project

Abstract

Ag5PSeO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Se2- and two equivalent O2- atoms. There are one shorter (2.60 Å) and one longer (3.13 Å) Ag–Se bond lengths. Both Ag–O bond lengths are 2.38 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.48 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.57 Å. Se2- is bonded in a 8-coordinate geometry to eight equivalent Ag1+ atoms. O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom.