Materials Data on K2GaAgI6 by Materials Project

Abstract

K2AgGaI6 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 AgI6 octahedra, and faces with four equivalent GaI6 octahedra. All K–I bond lengths are 4.13 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 2.98 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.86 Å. I1- is bonded to four equivalent K1+, one Ag1+, and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4GaAg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.