1.
Acta Crystallogr B
; 61(Pt 2): 133-6, 2005 Apr.
Artigo
em Inglês
| MEDLINE
| ID: mdl-15772444
RESUMO
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.