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Data-Driven Site Occupancy Statistics in Cubic Prussian Blue.

Sebastian Baumgart1, Axel Groß1,2, Mohsen Sotoudeh1

  • 1Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany.

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|July 29, 2025
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Summary
This summary is machine-generated.

Prussian blue compounds show promise for sodium-ion batteries. This study reveals new stable sodium arrangements and configurations, crucial for accurate modeling and optimizing these sustainable energy storage materials.

Keywords:
DFTPrussian Bluebatterycathode materialsite occupancy statisticssodium configurationstheoretical study

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Sodium-ion batteries are a sustainable alternative to lithium-ion technology.
  • Prussian blue compounds are promising cathode materials due to structural stability and ion diffusion.
  • Atomistic details of Prussian blue structural changes during cycling are not fully understood.

Purpose of the Study:

  • To determine stable sodium configurations in Prussian blue.
  • To derive reliable site occupancy statistics for sodium ions.
  • To explore the complete configurational space of cubic Prussian blue.

Main Methods:

  • Periodic density functional theory (DFT) calculations.
  • Construction of the complete convex hull for the cubic Prussian blue system.
  • Exploration of all 24d sites within the structure.

Main Results:

  • Identification of a new, more stable sodium arrangement in fully sodiated cubic Prussian blue.
  • Discovery of a single stable intermediate sodium concentration (x=1) via convex hull analysis.
  • Comparative analysis showing consistency between cubic and rhombohedral phases during transitions.

Conclusions:

  • The identified sodium configurations are essential for accurate atomistic modeling of Prussian blue.
  • Prussian blue compounds exhibit significant potential as cathode materials for sodium-ion batteries.
  • The study provides critical insights into the complex sodium ordering within Prussian blue structures.