Structure
The structure of XeF6 required several years to establish in contrast to the cases of XeF2 and XeF4. In the gas phase the compound is monomeric. VSEPR theory predicts that due to the presence of six fluoride ligands and one lone pair of electrons the structure lacks perfect octahedral symmetry, and indeed electron diffraction combined with high-level calculations indicate that the compound's point group is C3v. The calculated energy for the point group Oh is only insignificantly higher, indicating that the minimum on the energy surface is very shallow. Konrad Seppelt, an authority on noble gas and fluorine chemistry, says, "the structure is best described in terms of a mobile electron pair that moves over the faces and edges of the octahedron and thus distorts it in a dynamic manner.".
129Xe and 19F NMR spectroscopy indicates that in solution the compound assumes a tetrameric structure: four equivalent xenon atoms are arranged in a tetrahedron surrounded by a fluctuating array of 24 fluorine atoms that interchange positions in a "cogwheel mechanism".
XeF6 crystallizes in 6 possible modifications, including one that contains XeF+
5 ions with bridging F−
ions.
Read more about this topic: Xenon Hexafluoride
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