Materials Data on AlTl2OF5 by Materials Project

Abstract

Tl2AlOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Tl–O bond length is 2.82 Å. There are a spread of Tl–F bond distances ranging from 2.71–3.09 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Al–F bond distances ranging from 1.80–1.92 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tl2+ and two equivalent F1- atoms. Both O–F bond lengths are 2.69 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Tl2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl2+, one Al3+, and one O2- atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.