Materials Data on Tl2NiF4 by Materials Project

Abstract

NiTl2F4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ni–F bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–2.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded to one Ni2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.