Materials Data on Tl2CoF4 by Materials Project

Abstract

Tl2CoF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Co–F bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are five shorter (2.94 Å) and four longer (2.96 Å) Tl–F bond lengths. There are two 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 to one Co2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.