Materials Data on Cs2AgAuCl6 by Materials Project

Abstract

Cs2AuAgCl6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent AgCl6 octahedra. There are four shorter (3.76 Å) and eight longer (3.90 Å) Cs–Cl bond lengths. Au3+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.36 Å. Ag1+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.40 Å) and four longer (2.91 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ag1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Au3+, and one Ag1+ atom.