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Rethinking tolerance factor analysis for chalcogenide perovskites.

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The tolerance factor accurately predicts oxide and halide perovskites but fails for chalcogenides. This study refines the tolerance factor by considering covalency, improving predictions for sulfide perovskites.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Crystallography

Background:

  • Tolerance factor analysis is a key method for predicting perovskite structures.
  • Existing models struggle with chalcogenide perovskites due to bonding differences.
  • Accurate prediction of new materials is crucial for technological advancement.

Purpose of the Study:

  • To re-evaluate the application of the tolerance factor for perovskite materials.
  • To develop improved screening methods for sulfide perovskites.
  • To account for the impact of covalency on ionic radii in tolerance factor calculations.

Main Methods:

  • Adjusting ionic radii calculations to include bonding covalency.
  • Implementing a multi-step screening process.
  • Utilizing octahedral factor, tolerance factor, and electronegativity difference criteria.

Main Results:

  • Modified tolerance factor calculations show better agreement with experimental data for chalcogenides.
  • The proposed screening strategy enhances the prediction accuracy for sulfide perovskites.
  • Identified key parameters influencing the stability and formation of sulfide perovskites.

Conclusions:

  • The conventional tolerance factor needs modification for chalcogenide perovskites.
  • Adjusting for covalency is essential for accurate ionic radii in these systems.
  • The developed screening approach offers a more reliable pathway for discovering novel sulfide perovskites.