Materials Data on CsTlBr3 by Materials Project

Abstract

CsTlBr3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight TlBr6 octahedra. All Cs–Br bond lengths are 4.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.81 Å. Br is bonded in a distorted linear geometry to four equivalent Cs and two Tl atoms.