Materials Data on Cs2HgPdF6 by Materials Project

Abstract

Cs2PdHgF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent PdF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.23 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent HgF6 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. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 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 Hg–F bond lengths are 2.35 Å. F1- is bonded to four equivalent Cs1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted face, edge, and corner-sharing FCs4HgPd octahedra. The corner-sharing octahedra tilt angles range from 0–60°.