Materials Data on CsPdCl3 by Materials Project

Abstract

CsPdCl3 is (Cubic) Perovskite 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, and faces with eight PdCl6 octahedra. All Cs–Cl bond lengths are 3.58 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.54 Å. In the second Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.52 Å. Cl1- is bonded to four equivalent Cs1+ and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.