Supporting Code for “Different Magnitudes of Second-Order Jahn-Teller Effect in Isostructural NaMO₂F₂ (M = Nb, Ta) Oxyfluorides”

Graphical Abstract

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

This is the Supporting Code for the manuscript “Different Magnitudes of Second-Order Jahn-Teller Effect in Isostructural NaMO₂F₂ (M = Nb, Ta) Oxyfluorides”.

The dataset comprises the following sections:

1. Powder X-ray diffraction data. (directory)
2. Thermogravimetric and differential thermal analyses data. (directory)
3. Solid-state nuclear magnetic resonance spectroscopy data. (directory)
4. First principle calculations data. (directory)
5. 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_jahn-teller_nanbo2f2_2024,
  title={Different Magnitudes of Second-Order Jahn-Teller Effect in Isostructural NaMO$_2$F$_2$ (M = Nb, Ta) Oxyfluorides},
  author={Zakary, Ouail and Body, Monique and Sarou-Kanian, Vincent and Arnaud, Brice and Corbel, Gwenaël and Legein, Christophe},
  journal={Journal of Alloys and Compounds},
  year={2025},
  volume = {1010},
  pages = {177457},
  publisher={Elsevier},
  doi={10.1016/j.jallcom.2024.177457},
  url={https://doi.org/10.1016/j.jallcom.2024.177457}
}

Dataset

@dataset{zakary_jahn-teller_nanbo2f2_2024,
  author = {Zakary, Ouail and Body, Monique and Sarou-Konian, Vincent and Arnaud, Brice and Corbel, Gwenaël and Legein, Christophe},
  title = {Supporting Data for "Different Magnitudes of Second-Order Jahn-Teller Effect in Isostructural NaMO$_2$F$_2$ (M = Nb, Ta) Oxyfluorides"},
  year = {2024},
  publisher = {figshare},
  doi = {10.6084/m9.figshare.27105970.v1},
  url = {https://doi.org/10.6084/m9.figshare.27105970.v1}
}

Code

@misc{zakary_namo2f2_github_2025,
  author = {Zakary, Ouail and Body, Monique and Sarou-Konian, Vincent and Arnaud, Brice and Corbel, Gwenaël and Legein, Christophe},
  title = {Supporting Code for "Different Magnitudes of Second-Order Jahn-Teller Effect in Isostructural NaMO$_2$F$_2$ (M = Nb, Ta) Oxyfluorides"},
  year = {2025},
  publisher = {GitHub},
  journal = {GitHub repository},
  howpublished = {\url{https://github.com/ozakary/data-NaMO2F2}},
  url = {https://github.com/ozakary/data-NaMO2F2}
}

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