O©Li <sub>5</sub> F <sub>5</sub> <sup>2–</sup> : A Global Minimum with a Planar Pentacoordinate Oxygen
Herein, we present a systematic investigation of dianionic clusters of the form of O©M<sub>5</sub>X<sub>5</sub><sup>2-</sup> (M = Li-Cs; X = F-I) aimed at identifying viable planar pentacoordinate oxygen (ppO) motifs. Across the complete combinatorial space examined, only the starlike <i>D</i><sub>5<i>h</i></sub>-O©Li<sub>5</sub>F<sub>5</sub><sup>2-</sup> 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 <i>D</i><sub>5<i>h</i></sub>-O©Li<sub>5</sub>F<sub>5</sub><sup>2-</sup> as the second confirmed ppO system and demonstrate that planar pentacoordinate oxygen can be realized under appropriate electrostatic confinement.
Authors
- William Tiznado (ORCID: https://orcid.org/0000-0002-6061-8879)
- Williams García-Argote (ORCID: https://orcid.org/0009-0006-6442-8059)
- Ricardo Pino-Rios
- Luis Leyva-Parra
Institutions
- Universidad de Santiago de Chile (CL)
- Universidad Andrés Bello (CL)
- University of the Americas (CL)
- Universidad de Las Américas (EC)
- Institute for the Dynamics of Environmental Processes (IT)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2026-03-28
- DOI
- https://doi.org/10.1021/acs.inorgchem.6c00330
- Primary Topic
- Inorganic Chemistry and Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00