The Limited Predictive Power of the Pauling Rules.
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ABSTRACT:
SUBMITTER: George J
PROVIDER: S-EPMC7217010 | biostudies-literature | 2020 May
REPOSITORIES: biostudies-literature
Publications
The Limited Predictive Power of the Pauling Rules.
George Janine J Waroquiers David D Di Stefano Davide D Petretto Guido G Rignanese Gian-Marco GM Hautier Geoffroy G
Angewandte Chemie (International ed. in English) 20200320 19
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 % ...[more]
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