The structure of XeF6 required several years to establish in contrast to the cases of and . 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. It is a
fluxional molecule.
Oh is only insignificantly higher, indicating that the minimum on the energy surface is very shallow. 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". Six
polymorphs of are known. including one that contains XeF ions with bridging F ions. ==Reactions==