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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Udgivet i:Chem Mater
Main Authors: Rettenwander, Daniel, Blaha, Peter, Laskowski, Robert, Schwarz, Karlheinz, Bottke, Patrick, Wilkening, Martin, Geiger, Charles A., Amthauer, Georg
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2014
Online adgang: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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