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