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Formability of ABX 3 (X = F, Cl, Br, I) halide perovskites
Abstract
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.
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Self-citationKrystallbau und chemische Zusammensetzung
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Heterovalent Dopant Incorporation for Bandgap and Type Engineering of Perovskite Crystals
Abdelhady, A. L., Saidaminov, M. I., Murali, B., Adinolfi, V., Voznyy, O., Katsiev, K., Alarousu, E., Comin, R., Dursun, I., Sinatra, L., et al. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b02681 · Cited by 409
Structural and Functional Diversity in Lead‐Free Halide Perovskite Materials
Ning, W., & Gao, F. (2019) · Advanced Materials · doi:10.1002/adma.201900326 · Cited by 348
The role of grain boundaries in perovskite solar cells
Lee, J.-W., Bae, S.-H., De Marco, N., Hsieh, Y.-T., Dai, Z., & Yang, Y. (2018) · Materials Today Energy · doi:10.1016/j.mtener.2017.07.014 · Cited by 292
Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites
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Metadata
- Authors
- Li, C., Lu, X., Ding, W., Feng, L., Gao, Y., & Guo, Z.
- Venue
- Acta Crystallographica Section B Structural Science
- Published
- 2008-11-14
- Volume
- 64
- Issue
- 6
- Pages
- 702-707
- ISSN
- 0108-7681 (ISSN-L)
- OpenAlex
- W2031186092
- Cited by
- 1,161
- References
- 8
- FWCI
- 0.60
- Type
- journal article
- Language
- en
- Open access
- closed
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- Li, C., Lu, X., Ding, W., Feng, L., Gao, Y., & Guo, Z. (2008). Formability of ABX 3 (X = F, Cl, Br, I) halide perovskites. Acta Crystallographica Section B Structural Science. https://doi.org/10.1107/s0108768108032734
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