Materials Data on Tl3GeF7 by Materials Project

Abstract

Tl3GeF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.77–3.15 Å. In the second Tl1+ site, Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with four equivalent GeF6 octahedra and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (3.00 Å) and four longer (3.10 Å) Tl–F bond lengths. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with four equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four Tl1+ and one Ge4+ atom. In the third F1- site, F1- is bonded to six Tl1+ atoms to form corner-sharing FTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°.