Materials Data on K2TlAgBr6 by Materials Project

Abstract

K2AgTlBr6 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 Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 3.96 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.78 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.82 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one Tl3+ atom.