Materials Data on Cs2AgSbCl6 by Materials Project

Abstract

Cs2AgSbCl6 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 AgCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.75 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.67 Å. Cl1- is bonded to four equivalent Cs1+, one Ag1+, and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs4AgSb octahedra. The corner-sharing octahedra tilt angles range from 0–60°.