dorsal/arxiv
View SchemaOn the crystal structure of lithium peroxide, Li2O2
| Authors | Luis Guillermo Cota, Pablo de la Mora |
|---|---|
| Categories | |
| ArXiv ID | physics/0503082 |
| URL | https://arxiv.org/abs/physics/0503082 |
Abstract
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.
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"abstract": "The two published lithium peroxide structures, both ascribed to the hexagonal\nP -6 space group, were subjected to reinterpretation and another more symmetric\nstructure, now belonging to the P 63/m m c space group, was found. Detailed\ndensity-functional quantum mechanical calculations and crystal structure\noptimisations were carried out on both structures and the energetic arguments\nobtained therewith helped to rule out one of them.",
"arxiv_id": "physics/0503082",
"authors": [
"Luis Guillermo Cota",
"Pablo de la Mora"
],
"categories": [
"physics.atm-clus"
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"title": "On the crystal structure of lithium peroxide, Li2O2",
"url": "https://arxiv.org/abs/physics/0503082"
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