Formability of ABX 3 (X = F, Cl, Br, I) halide perovskites

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–MnF 2 ) without perovskite structure and six systems (RbF–PbF 2 , CsF–BeF 2 , KCl–FeCl 2 , TlI–MnI 2 , RbI–SnI 2 , TlI–PbI 2 ) 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 AB O 3 oxide perovskite, and may be helpful to design novel halide materials with the perovskite structure.