Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 64, Issue -, Pages 702-707Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0108768108032734
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Funding
- Science and Technology Commission of Shanghai Municipality [06XD14032]
- The National Basic Research Program [2007CB613606]
- The National High Technology Research and Development Program of China [AA06Z12, AA11A189]
- The National Funding of Nature Science [NSFC50774052]
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In this study a total of 186 complex halide systems were collected; the formabilities of ABX(3) (X = F, Cl, Br and I) halide perovskites were investigated using the empirical structure map, which was constructed by Goldschmidt's tolerance factor and the octahedral factor. A model for halide perovskite formability was built up. In this model obtained, for all 186 complex halides systems, only one system (CsF-MnF2) without perovskite structure and six systems (RbF-PbF2, CsF-BeF2, KCl-FeCl2, TlI-MnI2, RbI-SnI2, TlI-PbI2) with perovskite structure were wrongly classified, so its predicting accuracy reaches 96%. It is also indicated that both the tolerance factor and the octahedral factor are a necessary but not sufficient condition for ABX(3) halide perovskite formability, and a lowest limit of the octahedral factor exists for halide perovskite formation. This result is consistent with our previous report for ABO(3) oxide perovskite, and may be helpful to design novel halide materials with the perovskite structure.
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