Materials Data on Cs2CaSnCl6 by Materials Project

Abstract

Cs2CaSnCl6 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 CaCl6 octahedra, and faces with four equivalent SnCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent SnCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Sn2+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Cl bond lengths are 2.83 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ca2+, and one Sn2+ atom.