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The Limited Predictive Power of the Pauling Rules
Author(s) -
George Janine,
Waroquiers David,
Di Stefano Davide,
Petretto Guido,
Rignanese GianMarco,
Hautier Geoffroy
Publication year - 2020
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202000829
Subject(s) - predictive power , set (abstract data type) , range (aeronautics) , computer science , ionic bonding , power (physics) , chemistry , materials science , physics , thermodynamics , ion , quantum mechanics , organic chemistry , programming language , composite material
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.