Materials Data on K2NiHgF6 by Materials Project

Abstract

K2NiHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent NiF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.06 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 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 Ni–F bond lengths are 2.01 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Ni2+, and one Hg2+ atom.