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Issue 26, 2017
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The maximum predicted content of cation vacancies in inorganic and organic–inorganic perovskites: the role of the tolerance factor

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Abstract

The maximum content of cation vacancies in perovskites determines the maximum adjustment to the physical properties. By using the classical criterion of the tolerance factor, we put forward a new method to obtain the maximum content of cation vacancies in perovskites. The effective ionic radius was calculated using the weighted average method, and the limit of tolerance factors was used to determine the maximum value of the cation vacancies. The calculated results of the La1−xMnO3 and La0.75Sr0.25Mn1−yO3 materials coincide with experimental results. For application, [(A1)1−x(A2)x]1−z1(B1B2)X3 or [(A1)1−x(A2)x](B1B2)1−z2X3 (X = O, F, Cl, Br, I) inorganic and hybrid organic–inorganic perovskite materials with vacancies at the A or B sites were predicted successfully, which provides a new method to improve the physical properties of perovskite materials.

Graphical abstract: The maximum predicted content of cation vacancies in inorganic and organic–inorganic perovskites: the role of the tolerance factor

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Article information


Submitted
21 Mar 2017
Accepted
06 Jun 2017
First published
06 Jun 2017

Phys. Chem. Chem. Phys., 2017,19, 17121-17127
Article type
Paper

The maximum predicted content of cation vacancies in inorganic and organic–inorganic perovskites: the role of the tolerance factor

D. H. Ji, S. L. Wang, X. Z. Ge, Q. Q. Zhang, C. M. Zhang, Z. W. Zeng and Y. Bai, Phys. Chem. Chem. Phys., 2017, 19, 17121
DOI: 10.1039/C7CP01792H

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