Materials Data on CsPdF3 by Materials Project

Abstract

CsPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All Cs–F bond lengths are 3.12 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.21 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing FCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.