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Formability of ABS3 Perovskites
Haitao Li1, Lu Mao1, Dongdong He1
1State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
The Journal of Physical Chemistry Letters
|July 21, 2025
Summary
Researchers identified formation rules for ABS3 sulfide perovskites using a structural map, accurately predicting 96.38% of systems. This guides the discovery of new materials.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Crystallography
Background:
- Sulfide perovskites (ABS3) are promising materials with diverse applications.
- Predicting the stability and formability of novel perovskite structures is crucial for material discovery.
Purpose of the Study:
- To investigate the formability of ABS3 sulfide perovskites.
- To establish predictive rules for the formation of these materials using a structural map.
Main Methods:
- Analysis of 138 pseudobinary ABS3 systems.
- Utilizing the tolerance factor-octahedral factor (t-μ) structural map.
- Identifying formation rules and classifying systems as perovskite or non-perovskite.
Main Results:
- Almost all identified perovskite systems localized in the upper right of the t-μ map.
- Formation rules achieved 96.38% accuracy, with only four systems misclassified.
- 447 potential new ABS3 perovskite structures were proposed.
Conclusions:
- The t-μ map effectively predicts ABS3 sulfide perovskite formation.
- Identified rules provide guidance for synthesizing novel sulfide perovskite materials.
- Potential for discovering new materials with desirable properties.
