Exploring superionic conduction in lithium oxyhalide solid electrolytes considering composition and structural factors Article Swipe
Fiaz Hussain
,
Jinlong Zhu
,
Yusheng Zhao
,
Wei Xia
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1038/s41524-024-01346-y
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1038/s41524-024-01346-y
Lithium (Li) oxyhalides have emerged as promising solid electrolyte candidates for all-solid-state batteries (ASSBs) due to their superior ionic conductivity and excellent cathode capability. However, the mechanism of Li transport in oxyhalides has remained unclear due to the complex nature of these compounds, which often comprise multiple phases such as crystalline and amorphous structures. Herein, a first-principles study using density functional theory and ab initio molecular dynamic simulation is performed to gain a theoretical insight into the structural behavior and conduction pathway in oxyhalide electrolytes. Li 2.5 ZrCl 5.5 O 0.5 electrolyte, as a case of study, is comprehensively investigated by considering various phases. It’s revealed that the $${\rm{P}}\bar{3}{\rm{m}}1$$ phase is energetically more stable and exhibits one order of magnitude higher Li conductivity compared to the C2/m phase among potential crystalline phases (1.63 mS cm −1 versus 0.24 mS cm −1 at room temperature). Interestingly, an amorphous phase with even higher ionic conductivity (~40 mS cm −1 ) can be generated by creating LiCl-deficient Li-Zr-O-Cl compounds. The remarkably high ionic conductivity suggests that the amorphous structure is likely the dominant conducting pathway, facilitating fast Li transport due the weak bonding between Li and other atoms. Cl anion mobility is also observed in the amorphous phase through mean square displacement (MSD) calculation, although further analyses revealed this to be localized vibration. This study sheds light on the nature of oxychloride structures and promotes a deeper understanding of the superionic conduction mechanism in oxychlorides, which will contribute to the development of advanced solid electrolytes and ASSBs.
Related Topics
Concepts
Ionic conductivity
Electrolyte
Amorphous solid
Conductivity
Lithium (medication)
Ionic bonding
Phase (matter)
Materials science
Fast ion conductor
Ion
Thermodynamics
Physical chemistry
Chemistry
Crystallography
Physics
Electrode
Endocrinology
Organic chemistry
Medicine
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1038/s41524-024-01346-y
- https://www.nature.com/articles/s41524-024-01346-y.pdf
- OA Status
- gold
- Cited By
- 12
- References
- 75
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4400612734
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4400612734Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1038/s41524-024-01346-yDigital Object Identifier
- Title
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Exploring superionic conduction in lithium oxyhalide solid electrolytes considering composition and structural factorsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-07-14Full publication date if available
- Authors
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Fiaz Hussain, Jinlong Zhu, Yusheng Zhao, Wei XiaList of authors in order
- Landing page
-
https://doi.org/10.1038/s41524-024-01346-yPublisher landing page
- PDF URL
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https://www.nature.com/articles/s41524-024-01346-y.pdfDirect link to full text PDF
- Open access
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://www.nature.com/articles/s41524-024-01346-y.pdfDirect OA link when available
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Ionic conductivity, Electrolyte, Amorphous solid, Conductivity, Lithium (medication), Ionic bonding, Phase (matter), Materials science, Fast ion conductor, Ion, Thermodynamics, Physical chemistry, Chemistry, Crystallography, Physics, Electrode, Endocrinology, Organic chemistry, MedicineTop concepts (fields/topics) attached by OpenAlex
- Cited by
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12Total citation count in OpenAlex
- Citations by year (recent)
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2025: 11, 2024: 1Per-year citation counts (last 5 years)
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75Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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