title: On the structure of lithium peroxide, Li2O2.
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.
authors.affiliation: Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, México DF 04510, Mexico.
authors.forename: Luis Guillermo
authors.initials: LG
authors.lastname: Cota
authors.forename: Pablo
authors.initials: P
authors.lastname: de la Mora