On the structure of lithium peroxide, Li2O2

Abstract

The two published lithium peroxide structures, both ascribed to the hexagonal P (6) over bar 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.