Materials Data on TlFeF3 by Materials Project

Abstract

TlFeF3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.16 Å) Fe–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 FeF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.95–3.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms.