Formability of ABX₃ (X = F, Cl, Br, I) halide perovskites

In this study a total of 186 complex halide systems were collected; the formabilities of ABX₃ (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 ABX₃ 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 ABO₃ oxide perovskite, and may be helpful to design novel halide materials with the perovskite structure.