R-Nb2O5 has an ‘idealized’ V2O5 structure and Wadsley–Roth-like structural stability during Li-ion battery cycling,Journal of Materials Chemistry A

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R-Nb2O5 has an ‘idealized’ V2O5 structure and Wadsley–Roth-like structural stability during Li-ion battery cycling
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2023-02-10 , DOI: 10.1039/d2ta08653k
Kausturi Parui ₁ , Alexander D. Lee ₁ , Shornam Gandhi ₁ , Megan M. Butala ₁

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The adoption of batteries across diverse applications requires electrode materials with a wider range of performance metrics, such as cost, safety, and material availability. Along the path to discovering new commercially viable materials, a fundamental understanding of chemical and atomic structure features that provide structural stability and effective ion transport is essential. In support of new understanding, we report the cycling behavior of metastable R-Nb₂O₅. R-Nb₂O₅ adopts an ‘idealized’ V₂O₅ structure, in which [NbO₆] octahedra alternate in edge- and corner-sharing resulting in ReO₃-like slabs, whereas Wadsley–Roth materials have ReO₃-like blocks, linked through edge-sharing octahedra at intersecting crystallographic shear planes. We find that this slab structure is stable during cycling, with minor atomic structure changes and cycling curves that are symmetric on discharge and charge, resembling the behavior of Wadsley–Roth materials more than other related materials, such as ReO₃, V₂O₅, or Nb₃O₇F. Based on our findings, R-Nb₂O₅ can serve as a ‘structural bridge’ between Wadsley–Roth block structures and V₂O₅, through which we can relate inter- and intra-polyhedral structures to cycling behavior and structural stability during cycling.

中文翻译：

R-Nb2O5 在锂离子电池循环过程中具有“理想化”的 V2O5 结构和类似 Wadsley-Roth 的结构稳定性

在各种应用中采用电池需要电极材料具有更广泛的性能指标，例如成本、安全性和材料可用性。在发现商业上可行的新材料的过程中，对提供结构稳定性和有效离子传输的化学和原子结构特征有基本的了解是必不可少的。为了支持新的理解，我们报告了亚稳态R -Nb ₂ O ₅的循环行为。R -Nb ₂ O ₅采用“理想化”V ₂ O ₅结构，其中 [NbO ₆ ] 八面体以共享边和角的方式交替，从而产生 ReO ₃- 样板，而 Wadsley-Roth 材料具有类似 ReO ₃的块，通过相交的晶体剪切平面处的共享边八面体连接。我们发现这种板状结构在循环过程中是稳定的，原子结构变化很小，循环曲线在放电和充电时是对称的，比其他相关材料（如 ReO 3 、V 2 O 5 ）更类似于 Wadsley _- Roth_材料的_行为, 或 Nb ₃ O ₇ F。根据我们的发现，R -Nb ₂ O ₅可以作为 Wadsley-Roth 嵌段结构和 V ₂ O _{5之间的“结构桥”}，通过它我们可以将多面体间和多面体内结构与循环过程中的循环行为和结构稳定性联系起来。

更新日期：2023-02-10

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