Materials Data on Ag4AuS2 by Materials Project

Abstract

AuAg4S2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Au1- is bonded to six Ag+1.25+ and two equivalent S2- atoms to form distorted AuAg6S2 hexagonal bipyramids that share corners with two equivalent AuAg6S2 hexagonal bipyramids, edges with two equivalent AuAg6S2 hexagonal bipyramids, and edges with four equivalent SAg6 octahedra. There are four shorter (2.93 Å) and two longer (3.03 Å) Au–Ag bond lengths. Both Au–S bond lengths are 2.59 Å. There are two inequivalent Ag+1.25+ sites. In the first Ag+1.25+ site, Ag+1.25+ is bonded in a 4-coordinate geometry to one Au1-, three Ag+1.25+, and three S2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.92–3.00 Å. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å. In the second Ag+1.25+ site, Ag+1.25+ is bonded in a 5-coordinate geometry to two equivalent Au1-, two equivalent Ag+1.25+, and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted body-centered cubic geometry to two equivalent Au1- and six Ag+1.25+ atoms. In the second S2- site, S2- is bonded to six Ag+1.25+ atoms to form SAg6 octahedra that share edges with four equivalent AuAg6S2 hexagonal bipyramids and edges with two equivalent SAg6 octahedra.