O©Li 5 F 5 2– : A Global Minimum with a Planar Pentacoordinate Oxygen
Abstract
Herein, we present a systematic investigation of dianionic clusters of the form of O©M 5 X 5 2– (M = Li–Cs; X = F–I) aimed at identifying viable planar pentacoordinate oxygen (ppO) motifs. Across the complete combinatorial space examined, only the starlike D 5 h -O©Li 5 F 5 2– 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 D 5 h -O©Li 5 F 5 2– as the second confirmed ppO system and demonstrate that planar pentacoordinate oxygen can be realized under appropriate electrostatic confinement.
Fields of Study & Subjects
Inorganic Chemistry and Materials
Inorganic Fluorides and Related Compounds
Magnetism in coordination complexes
Publication details
- Journal / source
- Inorganic Chemistry
- Publisher
- American Chemical Society (ACS)
- Volume
- 65
- Issue
- 14
- Pages
- 7934–7941
- Publication date
- 28 March 2026
- Language
- EN