A partially disordered crystallographic shear block structure as fast-charging negative electrode material for lithium-ion batteries

Yanchen Liu, Ana Guilherme Buzanich, Luciano A. Montoro, Hao Liu, Ye Liu, Franziska Emmerling, Patrícia A. Russo () and Nicola Pinna ()
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Yanchen Liu: Humboldt-Universität zu Berlin
Ana Guilherme Buzanich: Bundesanstalt für Materialforschung und -prüfung (BAM)
Luciano A. Montoro: Universidade Federal de Minas Gerais
Hao Liu: Karlsruhe Institute of Technology (KIT)
Ye Liu: Humboldt-Universität zu Berlin
Franziska Emmerling: Bundesanstalt für Materialforschung und -prüfung (BAM)
Patrícia A. Russo: Humboldt-Universität zu Berlin
Nicola Pinna: Humboldt-Universität zu Berlin

Nature Communications, 2025, vol. 16, issue 1, 1-15

Abstract: Abstract A well-ordered crystalline structure is crucial in battery electrodes, as the dimensionality and connectivity of the interstitial sites inherently influence Li+ ions diffusion kinetics. Niobium tungsten oxides block structures, composed of ReO3-type blocks of specific sizes with well-defined metal sites, are promising fast-charging negative electrode materials. Structural disorder is generally detrimental to conductivity or ion transport. However, here, we report an anomalous partially disordered Nb12WO33 structure that significantly enhances Li-ion storage performance compared to the known monoclinic Nb12WO33 phase. The partially disordered phase consists of corner-shared NbO6 octahedra blocks of varied sizes, including 5×4, 4×4, and 4×3, with a disordered arrangement of distorted WO4 tetrahedra at the corners of the blocks. This structural arrangement is robust during lithiation/delithiation, exhibiting minor local structure changes during cycling. It enables accelerated Li-ion migration, resulting in promising fast-charging performance, namely, 62.5 % and 44.7 % capacity retention at 20 C and 80 C, respectively. This study highlights the benefits of introducing disorder into niobium tungsten oxide shear structures, through the establishment of clear structure-performance correlations, offering guidelines for designing materials with targeted properties.

Date: 2025
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DOI: 10.1038/s41467-025-61646-9

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