Issue 26, 2017
From the journal:

Physical Chemistry Chemical Physics

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

D. H. Ji, ORCID logo ab   S. L. Wang,*c   X. Z. Ge,d   Q. Q. Zhang,e   C. M. Zhang,ab   Z. W. Zengab  and  Y. Baiab  

* Corresponding authors

a Department of Physics and Electronic Science, Liupanshui Normal University, Guizhou Liupanshui 553004, China

b The Key Laboratory of Opto-electronic Information Technology of Liupanshui City, Guizhou Liupanshui 553004, China

c School of Science of Hebei University of Engineering, Hebei University of Engineering, Hebei Handan 056038, China
E-mail: shuling2015@hebeu.edu.cn

d Ceramic Science Institute, China Building Materials of Academy, Beijing 100024, China

e The College of Physic and Communication Engineering, Cangzhou Normal University, Cangzhou City, Hebei 061001, China

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

DOI
https://doi.org/10.1039/C7CP01792H
Article type
Paper
Submitted
21 Mar 2017
Accepted
06 Jun 2017
First published
06 Jun 2017

Phys. Chem. Chem. Phys., 2017,19, 17121-17127

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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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