Analytical Models for X-ray Form Factors of Ions

What is it about?

The article discusses the application of the inverse Mott-Bethe formula to model X-ray form-factor data for ions. The formula involves a variable number of Gaussians and the parameters of the final models are presented in the supporting information. 96.1% of all modelled form factors exactly reproduce the underlying data. The quality of the analytical modelling is evaluated in three different ways. The article also highlights a few points related to the compilation of Maslen et al. in International Tables for X-Ray Crystallography Vol. C. (1992).

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Why is it important?

The research presents a method to model X-ray form factors for ions using the inverse Mott-Bethe formula. The parameters of the models are determined for a wide range of published data sets. The models are found to reproduce the calculated form-factor values close to what is expected from a uniform statistical distribution with limits determined by the precision of the original data. The research also finds that the number of Gaussians in the models decreases with increasing net positive charge. Key Takeaways: 1. The inverse Mott-Bethe formula can be used to model X-ray form factors for ions. 2. The parameters of the models for various ions are determined based on published data sets. 3. The model reproduces the calculated form-factor values close to the expected values from a uniform statistical distribution with limits determined by the precision of the original data. 4. The number of Gaussians in the models decreases with increasing net positive charge.