Li Chonghea, Lu Xionggang, Ding Weizhong, Feng Liming, Gao Yonghui, Guo Ziming
Shanghai Key Laboratory of Modern Metallurgy and Materials Processingï, Shanghai University, Shanghai 200072, People's Republic of China.
Acta Crystallogr B. 2008 Dec;64(Pt 6):702-7. doi: 10.1107/S0108768108032734. Epub 2008 Nov 14.
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.
本研究共收集了186个复杂卤化物体系；利用由戈尔德施密特容忍因子和八面体因子构建的经验结构图，研究了ABX3（X = F、Cl、Br和I）卤化物钙钛矿的可形成性。建立了卤化物钙钛矿可形成性模型。在所得模型中，对于所有186个复杂卤化物体系，只有一个无钙钛矿结构的体系（CsF-MnF2）和六个有钙钛矿结构的体系（RbF-PbF2、CsF-BeF2、KCl-FeCl2、TlI-MnI2、RbI-SnI2、TlI-PbI2）被错误分类，因此其预测准确率达到96%。研究还表明，容忍因子和八面体因子都是ABX3卤化物钙钛矿可形成性的必要但不充分条件，并且卤化物钙钛矿形成存在八面体因子的最低限度。该结果与我们之前关于ABO3氧化物钙钛矿的报道一致，可能有助于设计具有钙钛矿结构的新型卤化物材料。
