2005/03/16 by Luis Guillermo Cota, Pablo de la Mora · 3 citations
Physics and Astronomy · Chemistry · Materials Science · #Advanced Chemical Physics Studies #Chemical Thermodynamics and Molecular Structure #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0108768105003629
openalex publication_date 2005/03/16 · openalex created_date 2016/06/24 · openalex updated_date 2026/06/26
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.