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...
| Veröffentlicht in: | Chemistry of materials : a publication of the American Chemical Society. - 1998. - 26(2014), 8 vom: 22. Apr., Seite 2617-2623 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Zugriff auf das übergeordnete Werk: | Chemistry of materials : a publication of the American Chemical Society |
| Schlagworte: | Journal Article |