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DFT Study of the Role of Al(3+) in the Fast Ion-Conductor Li(7–3x)Al(3+)(x)La(3)Zr(2)O(12) Garnet
[Image: see text] We investigate theoretically the site occupancy of Al(3+) in the fast-ion-conducting cubic-garnet Li(7–3x)Al(3+)(x)La(3)Zr(2)O(12) (Ia-3d) using density functional theory. By comparing calculated and measured (27)Al NMR chemical shifts an analysis shows that Al(3+) prefers the tetr...
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| Publicado no: | Chem Mater |
|---|---|
| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2014
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4311941/ https://ncbi.nlm.nih.gov/pubmed/25673921 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/cm5000999 |
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