The Zintl-Klemm Concept in the Amorphous State: A Case Study of Na-P Battery Anodes.

Journal: Angewandte Chemie (International ed. in English)
Published Date: Dec 18, 2025

Abstract

The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered Na-P phases that can form in sodium-ion battery anodes. Using first-principles computations combined with state-of-the-art machine-learning methods, we provide atomic-scale insights into the structures and energetics of amorphous Na-P phases. We showcase the applicability of the Zintl-Klemm rules in the amorphous state and discuss implications for future work.

Authors

  • Litong Wu
    Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford, OX1 3QR, United Kingdom.
  • Volker L Deringer
    Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford Oxford OX1 3QR UK [email protected].

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