Materials Data on Tl2CuF4 by Materials Project

Abstract

Tl2CuF4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.10 Å) Cu–F bond lengths. Tl1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–2.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and five equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.