Materials Data on CsAuCl3 by Materials Project

Abstract

CsAuCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent AuCl6 octahedra. There are four shorter (3.83 Å) and eight longer (3.92 Å) Cs–Cl bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six Cl1- atoms to form AuCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.32 Å) and four longer (3.01 Å) Au–Cl bond lengths. In the second Au2+ site, Au2+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.36 Å. 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 Au2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.