Lithium-ion conductivity in Li sub(6)Y(BO sub(3)) sub(3 ): a thermally and electrochemically robust solid electrolyte

The development of new frameworks for solid electrolytes exhibiting fast Li-ion diffusion is critical for enabling new energy storage technologies. Here, we present a combined experimental and computational investigation into the ionic conductivity of Li sub(6)Y(BO sub(3)) sub(3 ), a new class of so...

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Bibliographic Details
Published in:Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2016-05, Vol.4 (18), p.6972-6979
Main Authors: Lopez-Bermudez, Beatriz, Zeier, Wolfgang G, Zhou, Shiliang, Lehner, Anna J, Hu, Jerry, Scanlon, David O, Morgan, Benjamin J, Melot, Brent C
Format: Article
Language:English
Subjects:
Channels
Diffusion
Diffusion rate
Interstitials
Ionic conductivity
Lithium
Mathematical analysis
Solid electrolytes
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Summary:The development of new frameworks for solid electrolytes exhibiting fast Li-ion diffusion is critical for enabling new energy storage technologies. Here, we present a combined experimental and computational investigation into the ionic conductivity of Li sub(6)Y(BO sub(3)) sub(3 ), a new class of solid electrolytes with a pseudo-layered structure. Temperature-dependent impedance spectroscopy shows the pristine material exhibits an ionic conductivity of 2.2 10 super(-3) S cm super(-1) around 400 degree C, despite the fact that density functional theory calculations point to multiple remarkably low-energy diffusion pathways. Our calculations indicate small energy barriers for lithium interstitials to diffuse along one-dimensional channels oriented in the c-direction, and also for lithium vacancies diffusing within acplanes. This coexistence of diffusion mechanisms indicates that Li sub(6)Y(BO sub(3)) sub(3 ) is an extremely versatile host for exploring and understanding mechanisms for lithium-ion conductivity. We also find no evidence for reactivity with moisture in the atmosphere and that the material appears electrochemically stable when in direct contact with metallic lithium. This robust stability, alongside ionic conductivity that can be manipulated through appropriate aliovalent substitution, make Li sub(6)Y(BO sub(3)) sub(3 ) an exceptionally promising new class of solid electrolyte.
ISSN:2050-7488
2050-7496
DOI:10.1039/c5ta09436d