Supporting Code for “Revealed Preferential Short-Range Anion Ordering in Disordered RbM₂O₅F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides”

Graphical Abstract

Author: Ouail Zakary
ORCID: 0000-0002-7793-3306
E-mail: Ouail.Zakary@oulu.fi
Website: Ouail Zakary - webpage
Personal Website: Ouail Zakary - personal webpage

This is the Supporting Code for the manuscript “Revealed Preferential Short-Range Anion Ordering in Disordered RbM₂O₅F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides”.

The dataset comprises the following sections:

1. Powder X-ray diffraction data. (directory)
2. High-field solid-state nuclear magnetic resonance spectroscopy data. (directory)
3. Steps for building and generating structural configurations from the unit cell of RbNb₂O₅F. (directory)
4. First principle calculations data. (directory)
5. Python scripts used to simulate the theoretical NMR spectra. (directory)
6. Python scripts and raw numerical data for all figures included in the main manuscript and the Supporting Information. (directory)

Citations

If you use the code in this repository, please cite the following:

Paper

@article{zakary_rbm2o5f_2025,
  title={Revealed Preferential Short-Range Anion Ordering in Disordered RbM$_2$O$_5$F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides},
  author={Zakary, Ouail and Body, Monique and Sarou-Kanian, Vincent and Charpentier, Thibault and Legein, Christophe},
  journal={Inorganic Chemistry},
  volume={64},
  pages={5764--5777},
  year={2025},
  publisher={American Chemical Society},
  doi={10.1021/acs.inorgchem.5c00615},
  url={https://doi.org/10.1021/acs.inorgchem.5c00615}
}

Dataset

@dataset{zakary_rbm2o5f_2025,
  author = {Zakary, Ouail and Body, Monique and Sarou-Kanian, Vincent and Charpentier, Thibault and Legein, Christophe},
  title = {Supporting Data for "Revealed Preferential Short-Range Anion Ordering in Disordered RbM$_2$O$_5$F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides"},
  year = {2025},
  publisher = {figshare},
  doi = {10.6084/m9.figshare.28263374.v1},
  url = {https://doi.org/10.6084/m9.figshare.28263374.v1}
}

Code

@misc{zakary_rbm2o5f_github_2025,
  author = {Zakary, Ouail and Body, Monique and Sarou-Kanian, Vincent and Charpentier, Thibault and Legein, Christophe},
  title = {Supporting Code for "Revealed Preferential Short-Range Anion Ordering in Disordered RbM$_2$O$_5$F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides"},
  year = {2025},
  publisher = {GitHub},
  journal = {GitHub repository},
  howpublished = {\url{https://github.com/ozakary/data-RbM2O5F}},
  url = {https://github.com/ozakary/data-RbM2O5F}
}

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For further details, please refer to the respective folders or contact the author via the provided email.