On the structure of lithium peroxide, Li2O2
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Updated: Aug 19, 2026

Protocol of Electrochemical Test and Characterization of Aprotic Li-O2 Battery
Published on: July 12, 2016
Luis Guillermo Cota1, Pablo de la Mora
1Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, México DF 04510, Mexico.
Abstract:
The two published lithium peroxide structures, both ascribed to the hexagonal P6 space group, were subjected to reinterpretation, and another more symmetric structure, now belonging to the P6(3)/mmc space group, was found. Detailed density-functional quantum mechanical calculations and crystal structure optimizations were carried out on both structures and the energetic arguments obtained therewith helped to rule out one of them.
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