Materials Data on Pr5AgS8 by Materials Project

Abstract

Pr5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.18 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.87 Å) and four longer (3.06 Å) Pr–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.86 Å) and four longer (3.23 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom.