Materials Data on CsHgF3 by Materials Project

Abstract

CsHgF3 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 HgF6 octahedra. All Cs–F bond lengths are 3.31 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 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 Hg–F bond lengths are 2.34 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted face, edge, and corner-sharing FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.