Materials Data on K2AlInI6 by Materials Project

Abstract

K2InAlI6 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 I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent AlI6 octahedra. All K–I bond lengths are 4.28 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.25 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.79 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one In1+, and one Al3+ atom.