Materials Data on CsTlF3 by Materials Project

Abstract

CsTlF3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.31–3.45 Å. Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tl–F bond lengths are 2.39 Å. F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.