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Updated: Feb 6, 2026
14:55
Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
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Three-dimensional atomic-scale observation of structural evolution of cathode material in a working all-solid-state
Yue Gong1,2, Yuyang Chen1,2, Qinghua Zhang1
1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, 100190, Beijing, China.
Nature Communications
|August 23, 2018
Summary
Understanding lithium-ion battery electrode materials is key. This study reveals atomic and electronic structure changes in transition-metal oxides during cycling, showing ion migration and structural transitions.
Area of Science:
- Materials Science
- Electrochemistry
- Solid-State Chemistry
Background:
- Lithium-ion batteries rely on transition-metal oxide electrodes.
- Atomic and electronic structure evolution during cycling is poorly understood.
Purpose of the Study:
- To observe the 3D structural evolution of transition-metal oxide frameworks in situ.
- To understand atomic and electronic structure changes during delithiation.
Main Methods:
- In situ observation of LiNi0.5Mn1.5O4 in an all-solid-state battery.
- Analysis of atomic and electronic structure evolution from various zone axes.
- Theoretical calculations for structural stabilization.
Main Results:
- Observed ion migration (oxygen and transition-metal) during delithiation.
- Identified ordered-to-disordered structural transitions along specific crystallographic directions (<100>, <110>, <111>).
- Found inhomogeneous evolution along <112>, leading to antiphase boundaries and facilitated by dislocations.
Conclusions:
- Uneven lithium extraction causes localized ion migration and structural defects.
- Doping with lower valence-state cations can stabilize the structure and prevent boundary formation.
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