The structural behavior of electrochemically delithiated LixNi0.8Co0.15Al0.05O2 (x<1) battery cathodes

T. Hölderle, M. Monchak, V. Baran, O. Dolotko, S. Bette, D. Mikhailova, A. Voss, M. Avdeev, H. Ehrenberg, P. Müller-Buschbaum, A. Senyshyn

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A full series of variously delithiated LixNi0.8Co0.15Al0.05O2 (NCA) (x < 1) battery cathodes is extracted from cylinder Li-ion batteries of 18650-type, and structural studies of electrode materials are performed ex situ applying high-resolution neutron powder diffraction. A set of structural and microstructural parameters at different state-of-charges (SOC) is gathered from full-profile Rietveld refinements. Accurate cell metrics of the NCA lattice are obtained and compared for both, ex situ and operando modes of data collection. A detailed analysis of lithium occupancies and interatomic distances in the NCA cathode is carried out, revealing a shrinking material response of the NCA structure during delithiation, while the experimental quantification of Li/Ni cation mixing showed an SOC independent behavior. The observed deintercalation driven anisotropic broadening of the Bragg reflections in real-life NCA cathodes were analyzed and assigned to an increasing internal anisotropic microstrain, which is linked to the non-uniform distribution of Li in the structure of NCA, resulting in an unstable and unpredictable performance of LIBs.

Original languageEnglish
Article number232799
JournalJournal of Power Sources
StatePublished - 30 Apr 2023


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