Materials Data on Cs2AsAuCl6 by Materials Project

Abstract

Cs2AuAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Au1- is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.73 Å. As5+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.54 Å. Cl1- is bonded to four equivalent Cs1+, one Au1-, and one As5+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.