Materials Data on K2ScHgI6 by Materials Project

Abstract

K2ScHgI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent HgI6 octahedra. All K–I bond lengths are 4.31 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.19 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.