The geometric blueprint of perovskites
- Department of Materials, University of Oxford, Parks Road, OX3 7SP, UK
- Department of Materials Science and Engineering, Cornell University, Ithaca, NY 14853
DOI10.24435/materialscloud:2018.0012/v1 (version v1, submitted on 03 September 2018)
How to cite this entry
Marina R. Filip, Feliciano Giustino, The geometric blueprint of perovskites, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0012/v1.
Perovskite minerals form an essential component of the Earth’s mantle, and synthetic crystals are ubiquitous in electronics, photonics, and energy technology. The extraordinary chemical diversity of these crystals raises the question of how many and which perovskites are yet to be discovered. Here we show that the “no-rattling” principle postulated by Goldschmidt in 1926, describing the geometric conditions under which a perovskite can form, is much more effective than previously thought and allows us to predict perovskites with a fidelity of 80%. By supplementing this principle with inferential statistics and internet data mining we establish that currently known perovskites are only the tip of the iceberg, and we enumerate 90,000 hitherto-unknown compounds awaiting to be studied. Our results suggest that geometric blueprints may enable the systematic screening of millions of compounds and offer untapped opportunities in structure prediction and materials design.
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|217.9 KiB||Database of known perovskites|
|94.5 KiB||Database of known perovskites (CSV format)|
|124.1 KiB||Database of known non-perovskites|
|32.1 KiB||Database of known non-perovskites (CSV format)|
|64.9 KiB||Database of known compounds that can be both perovskites and non-perovskites|
|4.5 KiB||Database of known compounds that can be both perovskites and non-perovskites (CSV format)|
|887.9 KiB||Database of predicted compounds that have never been made or mentioned before (CSV format)|
|84.9 KiB||Database of predicted compounds that were found on the internet and are perovskites|
|26.3 KiB||Database of predicted compounds that were found on the internet and are perovskites (CSV format)|
|59.4 KiB||Database of predicted compounds that were found on the internet and are not perovskites|
|10.8 KiB||Database of predicted compounds that were found on the internet and are not perovskites (CSV format)|
03 September 2018 [This version]