Materials Data on K2AgAsCl6 by Materials Project

Abstract

K2AgAsCl6 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 AgCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All K–Cl bond lengths are 3.68 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.69 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.51 Å. Cl1- is bonded to four equivalent K1+, one Ag1+, and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing ClK4AgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.