DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7-3x Al3+x La3Zr2O12 Garnet
We investigate theoretically the site occupancy of Al3+ in the fast-ion-conducting cubic-garnet Li7-3x Al3+x La3Zr2O12 (Ia-3d) using density functional theory. By comparing calculated and measured 27Al NMR chemical shifts an analysis shows that Al3+ prefers the tetrahedrally coordinated 24d site and...
| Publié dans: | Chemistry of materials : a publication of the American Chemical Society. - 1998. - 26(2014), 8 vom: 22. Apr., Seite 2617-2623 |
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| Auteur principal: | |
| Autres auteurs: | , , , , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2014
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| Accès à la collection: | Chemistry of materials : a publication of the American Chemical Society |
| Sujets: | Journal Article |