Materials Data on Nd5AgS8 by Materials Project

Abstract

Nd5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.16 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.05 Å) Nd–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.21 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 Nd3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom.