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Chemical and Structural Factors Affecting the Stability of Wadsley-Roth Block Phases
Muna Saber1, Colleen Reynolds2, Jonathan Li2
1Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, California 93106, United States.
Inorganic Chemistry
|October 10, 2023
Summary
Wadsley-Roth phases are promising for lithium-ion battery anodes. An algorithmic approach and first-principles calculations reveal factors influencing their stability, particularly edge-sharing in metal-oxygen octahedra.
Area of Science:
- Materials Science
- Crystallography
- Electrochemistry
Background:
- Wadsley-Roth phases are crucial in refractory multiprincipal element alloys.
- These phases are significant as potential anode materials for lithium-ion batteries.
Purpose of the Study:
- To systematically enumerate Wadsley-Roth crystallographic shear structures using an algorithmic approach.
- To identify factors governing Wadsley-Roth phase stability through first-principles calculations.
Main Methods:
- Algorithmic enumeration of Wadsley-Roth crystallographic shear structures.
- First-principles calculations to analyze phase stability.
- Systematic study of Wadsley-Roth phases in the Ti-Nb-O ternary system.
Main Results:
- A diverse range of oxide crystal structures identified within the Wadsley-Roth family.
- Crystallographic and chemical factors influencing Wadsley-Roth phase stability elucidated.
- Demonstrated importance of shared edges in metal-oxygen octahedra for phase stability.
Conclusions:
- Wadsley-Roth phases exhibit complex structures influenced by the sharing of metal-oxygen octahedra edges.
- Cation distribution in Ti-Nb-O system correlates with oxidation states and octahedral site geometry.
- Findings provide insights into designing stable Wadsley-Roth phases for battery applications.
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