Materials Data on K2TlAgI6 by Materials Project

Abstract

K2AgTlI6 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 TlI6 octahedra. All K–I bond lengths are 4.26 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 2.94 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 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 Tl–I bond lengths are 3.08 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one Tl3+ atom.