Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 59, Issue 19, Pages 7569-7575Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202000829
Keywords
computational chemistry; coordination environments; materials informatics; solid-state structures
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Funding
- European Unions Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant [837910]
- Fonds de la Recherche Scientifique (F.R.S.-FNRS Belgium) through the PdR [T.1071.15 -HTBaSE]
- F.R.S.-FNRS
- Marie Curie Actions (MSCA) [837910] Funding Source: Marie Curie Actions (MSCA)
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The Pauling rules have been used for decades to rationalise the crystal structures of ionic compounds. Despite their importance, there has been no statistical assessment of the performances of these five empirical rules so far. Here, we rigorously and automatically test all five Pauling rules for a large data set of around 5000 known oxides. We discuss each Pauling rule separately, stressing their limits and range of application in terms of chemistries and structures. We conclude that only 13 % of the oxides simultaneously satisfy the last four rules, indicating a much lower predictive power than expected.
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