Materials Data on CuAg3S2 by Materials Project

Abstract

Ag3CuS2 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.58 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six equivalent S2- atoms. There are two shorter (2.53 Å) and four longer (3.13 Å) Ag–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.18 Å. S2- is bonded in a 4-coordinate geometry to seven Ag1+ and one Cu1+ atom.