Materials Data on AlTl2F5 by Materials Project

Abstract

Tl2AlF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.77–3.40 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is four shorter (1.82 Å) and two longer (1.90 Å) Al–F bond length. There are three 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 distorted bent 150 degrees geometry to four equivalent Tl1+ and two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom.