The structure-directing "key-to-lock" interaction of double σ-(IIII)-hole donating iodonium cations with the O-flanked pseudo-lacune rims of [β-Mo8O26]4- gives halogen-bonded iodonium-beta-octamolybate supramolecular associates. In the occurrence of their tetragonal pyramidal motifs, deep and broad σ-(IIII)-holes of a cation recognize the molybdate backbone, which provides an electronic pool localized around the two lacunae. The halogen-bonded I⋯O linkages in the structures were thoroughly studied computationally and classified as two-center, three-center bifurcated, and unconventional "orthogonal" I⋯O halogen bonds. In the latter, the O-atom approaches orthogonally the C-IIII-C plane of an iodonium cation and this geometry diverge from the IUPAC criteria for the identification of the halogen bond.

Department of Chemistry Universitat de les Illes Balears Crta de Valldemossa km 7 5 Palma de Mallorca 07122 Spain

Department of Solid State Engineering University of Chemical Technology Prague 16628 Czech Republic

Institute of Chemistry and Pharmaceutical Technologies Altai State University Barnaul 656049 Russian Federation

Institute of Chemistry Saint Petersburg State University Universitetskaya Nab 7 9 Saint Petersburg 199034 Russian Federation

Nikolaev Institute of Inorganic Chemistry SB RAS 3 Acad Lavrentiev Av Novosibirsk 630090 Russian Federation

Research School of Chemistry and Applied Biomedical Sciences Tomsk Polytechnic University Tomsk 634050 Russian Federation

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