Materials Data on AlTlF4 by Materials Project

Abstract

TlAlF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.75–3.39 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tl1+ and two equivalent Al3+ atoms.