Predicting and Screening Dielectric Transitions in a Series of Hybrid Organic-Inorganic Double Perovskites via an Extended Tolerance Factor Approach

• Published in: Angewandte Chemie International Edition 2016-05, Vol.55 (19), p.5798-5802
• Main Authors: Shi, Chao, Yu, Chun-Hua, Zhang, Wen
• Format: Article
• Language: English
• Subjects: dielectric transition; hybrid double perovskite; phase transition; switchable dielectric constant; tolerance factor
• ISSN: 1433-7851; 1521-3773
• DOI: 10.1002/anie.201602028

Extended Goldschmidt tolerance factor t is applied to the hybrid double perovskites (MA)2[B′B′′(CN)6] (MA=methylammonium cation) to predict and screen dielectric transitions in 121 compounds through the correlations among t, the radius of the B component rB and the transition temperature Tc, based on experimental results from model compounds. For (MA)2[B′Co(CN)6], it is concluded that: i) when t>0.873, the cubic phase would be stable below 298 K; ii) when 0.873>t>0.805, the cubic phase would be stable between 298 and 523 K; iii) the larger the rB, the higher the Tc of the perovskite (Tc1/2∝rB); and iv) the Tc of the hybrid perovskites can be well tuned by doping the B components. Goldschmidt tolerance factor t is extended to the hybrid double perovskites (MA)2[B′B′′(CN)6] (MA=methylammonium cation) to predict and screen dielectric transitions in 121 compounds through the correlations among t, the radius of the B component and the transition temperature.