Materials Data on Cs2HgAuF6 by Materials Project

Abstract

Cs2AuHgF6 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 AuF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.27 Å. Au2+ is bonded to six equivalent F1- atoms to form AuF6 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 Au–F bond lengths are 2.29 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.34 Å. F1- is bonded to four equivalent Cs1+, one Au2+, and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing FCs4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.