Materials Data on Nd3SiAgS7 by Materials Project

Abstract

Nd3AgSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.11 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.46 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Ag1+ atom.