Materials Data on TlCoF3 by Materials Project

Abstract

TlCoF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.10 Å) and one longer (2.11 Å) Co–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CoF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.96–2.99 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.