On the crystal structure of lithium peroxide, Li2O2

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The two published lithium peroxide structures, both ascribed to the hexagonal P -6 space group, were subjected to reinterpretation and another more symmetric structure, now belonging to the P 63/m m c space group, was found. Detailed density-functional quantum mechanical calculations and crystal structure optimisations were carried out on both structures and the energetic arguments obtained therewith helped to rule out one of them.
5 pages, 1 figure

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Atomic and Molecular Clusters

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http://salesiana.dossiersoluciones.com/handle/123456789/86930

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0503082
 http://arxiv.org/abs/physics/0503082

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arXiv