Materials Data on KHgF3 by Materials Project

Abstract

KHgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent HgF6 octahedra. All K–F bond lengths are 3.25 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 KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.30 Å. F1- is bonded to four equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge, corner, and face-sharing FK4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.