Materials Data on AlTlF4 by Materials Project

Abstract

TlAlF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tl–F bond lengths are 2.99 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.80 Å) and four longer (1.85 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.