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PreprintCC BYChemRxiv

Nanoscale stacking disorder and Jahn-Teller distortion in Brochantite, Cu4SO4(OH)6, revealed by 3D electron diffraction

  • Piotr Rejnhardt1
  • Wojciech A. Sławiński1
  • Jan Parafiniuk2
  • Roman Gajda1
  • Agnieszka Huć1
  • Tomasz Poręba3,4,5
  • Mohamed Mezouar5
  • Pierre Fertey6
  • Szymon Sutuła7
  • Krzysztof Woźniak1
7 affiliations
  1. 1Faculty of Chemistry, University of Warsaw, Pasteura 1, Warszawa, Poland, 02-089
  2. 2Department of Geochemistry, Mineralogy and Petrology, Faculty of Geology, University of Warsaw, Żwirki i Wigury 93, Warszawa, Poland, 02-089
  3. 3Institute of Physics
  4. 4École Polytechnique Fédérale de Lausanne
  5. 5ID27 High Pressure Beamline, European Synchrotron Radiation Facility (ESRF, 71 avenue des Martyrs, Grenoble, France, 38000
  6. 6Synchrotron SOLEIL, L'orme des Merisiers, départementale 128, Saint-Aubin, France, 91190
  7. 7Centre of New Technologies, University of Warsaw, S. Banacha 2c, Warszawa, Poland, 02-097
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Abstract

Characterization of functional materials often neglects explicit modeling of structural disorder because of its complexity and the limitations of conventional experimental methods. Yet disorder can strongly affect material properties, and understanding its role is essential for establishing reliable structure-property relationships. Here, we address the long-standing structural complexity of brochantite, one of the most common basic copper sulfates, using 3D electron diffraction (3D ED) complemented by laboratory and synchrotron single-crystal X-ray diffraction. Measurements on dozens of crystals reveal nanoscale disorder, a new orthorhombic polytype, and a broad range of stacking-fault probabilities. The results demonstrate pronounced structural heterogeneity in brochantite and allow us to examine how different sulfate environments and stacking configurations correlate with the magnitude and orientation of Jahn-Teller distortions. High-pressure measurements further show that these distortions respond to changes in layer geometry and compression. Additionally, single-crystal X-ray investigations show unusual twinning in brochantite, whereas 3D ED data collected for nanocrystals supply individual crystal structures that are averaged out in larger crystals.

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Cite

BibTeXRIS
BibTeX
@misc{rejnhardt2026nanoscale,
  title = {{Nanoscale stacking disorder and Jahn-Teller distortion in Brochantite, Cu4SO4(OH)6, revealed by 3D electron diffraction}},
  author = {Piotr Rejnhardt and Wojciech A. Sławiński and Jan Parafiniuk and Roman Gajda and Agnieszka Huć and Tomasz Poręba and Mohamed Mezouar and Pierre Fertey and Szymon Sutuła and Krzysztof Woźniak},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15009157/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009157/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Nanoscale stacking disorder and Jahn-Teller distortion in Brochantite, Cu4SO4(OH)6, revealed by 3D electron diffraction
AU  - Piotr Rejnhardt
AU  - Wojciech A. Sławiński
AU  - Jan Parafiniuk
AU  - Roman Gajda
AU  - Agnieszka Huć
AU  - Tomasz Poręba
AU  - Mohamed Mezouar
AU  - Pierre Fertey
AU  - Szymon Sutuła
AU  - Krzysztof Woźniak
PY  - 2026
DA  - 2026/09/21
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009157/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009157/v1
AB  - Characterization of functional materials often neglects explicit modeling of structural disorder because of its complexity and the limitations of conventional experimental methods. Yet disorder can strongly affect material properties, and understanding its role is essential for establishing reliable structure-property relationships. Here, we address the long-standing structural complexity of brochantite, one of the most common basic copper sulfates, using 3D electron diffraction (3D ED) complemented by laboratory and synchrotron single-crystal X-ray diffraction. Measurements on dozens of crystals reveal nanoscale disorder, a new orthorhombic polytype, and a broad range of stacking-fault probabilities. The results demonstrate pronounced structural heterogeneity in brochantite and allow us to examine how different sulfate environments and stacking configurations correlate with the magnitude and orientation of Jahn-Teller distortions. High-pressure measurements further show that these distortions respond to changes in layer geometry and compression. Additionally, single-crystal X-ray investigations show unusual twinning in brochantite, whereas 3D ED data collected for nanocrystals supply individual crystal structures that are averaged out in larger crystals.
ER  -