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Influence of Li+ and H+ distribution on the crystal structure of Li7-xHxLa3Zr2O12 (0 = ≤ x ≤ = 5) garnets

AuthorsOrera, Alodia; Larraz, G.; Rodríguez-Velamazán, J. A.; Campo, Javier ; Sanjuán, M. L.
Issue Date2016
PublisherAmerican Chemical Society
CitationInorganic Chemistry 55(3): 1324-1332 (2016)
AbstractWith appropriate doping or processing, LiLaZrO (LLZO) is an excellent candidate to be used in Li batteries either as a solid electrolyte or as a separator between the Li anode and a liquid electrolyte. For both uses, the reactivity with water either from the air or in aqueous media is a matter of interest. We address here the structural changes undergone by LLZO as a result of H/Li exchange and relate them with the amount of H content and atomic distribution. Neutron diffraction is performed to elucidate Li and H location. Two different cubic phases derive from LLZO through H/Li exchange: Deep hydration up to 150°C yields a noncentrosymmetric I43d phase in which octahedral Li ions are exchanged by H ions, tetrahedral Li ions split into two sites with very different occupancies, and H ions form OH entities around the less occupied tetrahedral site. Annealing above 300°C results in a centrosymmetric Ia3d phase with lower H content in which Li ions occupy the usual sites of the cubic garnets and H ions occupy a split pseudooctahedral site. The centrosymmetric or noncentrosymmetric character is determined by the temperature at which exchange is performed and the H content. Both factors are not independent: at low temperature, the high H content favors H ordering around the vacant tetrahedra, while low H content and higher mobility at 350°C lead to a disordered configuration of Li and H ions. The deeply hydrated garnets are stable up to at least 300°C and also upon aging at room temperature.
Publisher version (URL)https://doi.org/10.1021/acs.inorgchem.5b02708
Identifiersdoi: 10.1021/acs.inorgchem.5b02708
e-issn: 1520-510X
issn: 0020-1669
Appears in Collections:(ICMA) Artículos
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