Structural stability and formability of ABO3-type perovskite compounds

Area of Science:

• Materials Science
• Solid-State Chemistry
• Crystallography

Background:

• ABO(3)-type perovskite compounds are crucial in various technological applications.
• Predicting the structural stability and formability of perovskites is essential for materials discovery.
• Existing methods for evaluating perovskite stability have limitations.

Purpose of the Study:

• To establish a new criterion for assessing the structural stability of ABO(3)-type perovskite compounds.
• To investigate the formability of these compounds using structure-map technology.
• To enable the exploration of novel perovskite materials through computational screening.

Main Methods:

• Utilized the bond-valence model (BVM) to calculate tolerance factors for 376 ABO(3)-type compounds.
• Determined global instability indices based on BVM calculations.
• Developed three new two-dimensional structure maps using ideal A-O and B-O bond distances.

Main Results:

• Established a new structural stability criterion for ABO(3)-type perovskites with calculated tolerance factors ranging from 0.822-1.139.
• Found that global instability indices are below 1.2 valence units (v.u.) and decrease with increasing B-cation oxidation state.
• Demonstrated that structural stability follows the order A(+)B(5+)O(3)-type > A(2+)B(4+)O(3)-type > A(3+)B(3+)O(3)-type.
• Constructed three structure maps predicting the likelihood of perovskite compound formation.

Conclusions:

• The developed bond-valence calculated tolerance factors provide a reliable criterion for perovskite structural stability.
• The identified trends in stability based on cation oxidation states offer guidance for material design.
• The novel structure maps facilitate the screening of elemental combinations for discovering new perovskite materials.