Materials Data on K2CuAuCl6 by Materials Project

Abstract

K2AuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.53 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.57 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.42 Å. Cl1- is bonded to four equivalent K1+, one Au3+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing ClK4CuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.