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O©Li5F52-: A Global Minimum with a Planar Pentacoordinate Oxygen
Williams García-Argote1,2, William Tiznado1,3, Luis Leyva-Parra1
1Centro de Investigación para el Diseño de Materiales (CEDEM), Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, Avenida República 275, 8370146 Santiago, Chile.
None:
Herein, we present a systematic investigation of dianionic clusters of the form of O©M5X52- (M = Li-Cs; X = F-I) aimed at identifying viable planar pentacoordinate oxygen (ppO) motifs. Across the complete combinatorial space examined, only the starlike D5h-O©Li5F52- cluster emerges as a true global minimum. Detailed bonding and magnetic response analyses reveal that this structure is stabilized predominantly by electrostatic interactions rather than by multicenter covalent bonding. These findings establish D5h-O©Li5F52- as the second confirmed ppO system and demonstrate that planar pentacoordinate oxygen can be realized under appropriate electrostatic confinement.
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