Materials Data on RbTlF3 by Materials Project

Abstract

RbTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.26–3.48 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.37 Å) and three longer (2.38 Å) Tl–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tl atoms.