Materials Data on Ag15P4S16Cl3 by Materials Project

Abstract

Ag15(PS4)4Cl3 is beta beryllia-derived structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to three S2- and one Cl1- atom to form AgS3Cl tetrahedra that share corners with three equivalent PS4 tetrahedra and corners with nine AgS3Cl tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.60 Å. The Ag–Cl bond length is 2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight equivalent AgS3Cl tetrahedra. All Ag–S bond lengths are 2.62 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve AgS3Cl tetrahedra. There are one shorter (2.05 Å) and three longer (2.09 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted SAg3P tetrahedra that share corners with two equivalent ClAg4 tetrahedra and corners with seven equivalent SAg3P tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag1+ and one P5+ atom. Cl1- is bonded to four equivalent Ag1+ atoms to form ClAg4 tetrahedra that share corners with eight equivalent SAg3P tetrahedra.