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Crystallographic origin of pressure-induced bond order in the frustrated spinel CuIr2S4

Mitsura Emi, Tsubasa Ohashi, Keita Kojima, K. Sugimoto and 11 more

Communications Chemistry | Oct 26, 2026

Abstract

Abstract

Abstract CuIr 2 S 4 is a frustrated pyrochlore spinel in which pressure reshapes competing charge- and bond-ordered states. Here we determine the crystallographic nature of its pressure-induced ordered phases up to about 25 GPa by high-pressure synchrotron powder X-ray diffraction combined with first-principles-guided structural analysis. Pressure first stabilizes the ambient-pressure low-temperature ordered state to room temperature and then induces a distinct high-pressure phase. Using single-phase datasets collected at 19.8 and 25.7 GPa, we perform full-atom refinements that consistently establish the Phase-IV symmetry and Ir–Ir short-bond topology. The resulting Phase IV pattern differs from Phase II and is not captured by a simple orbitally induced Peierls picture. Instead, it is consistent with an Anderson-type local tetrahedron rule on the pyrochlore lattice. Total-energy calculations reproduce a pressure-induced reversal in the relative stability of the Phase-II- and Phase-IV-type structural models.

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Authors

Researchers on this paper

Mitsura Emi

first | Okayama University | ORCID 0009-0007-6116-776X

Tsubasa Ohashi

middle | Okayama University

Keita Kojima

middle | Okayama University | ORCID 0000-0001-7271-3198

K. Sugimoto

middle | Keio University | ORCID 0000-0002-1738-7796

Kazuyuki Matsubayashi

middle | University of Electro-Communications | ORCID 0000-0002-8814-1910

Kenta Oka

middle | SPring-8 | ORCID 0000-0001-7184-2828

Hirokazu Kadobayashi

middle | SPring-8 | ORCID 0000-0001-7361-0836

Saori Kawaguchi‐Imada

middle | Kyoto University

Daigo Ito

middle | Okayama University

Taisei Kubo

middle | Okayama University

Kenta Hashimoto

middle | Institute of Science Tokyo

Hitoshi Kawaji

middle | Institute of Science Tokyo | ORCID 0000-0001-8590-7856

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Citation

BibTeX

@article{Emi2026Crystallographic,
  title = {Crystallographic origin of pressure-induced bond order in the frustrated spinel CuIr2S4},
  author = {Mitsura Emi and Tsubasa Ohashi and Keita Kojima and K. Sugimoto and Kazuyuki Matsubayashi and Kenta Oka and Hirokazu Kadobayashi and Saori Kawaguchi‐Imada and Daigo Ito and Taisei Kubo and Kenta Hashimoto and Hitoshi Kawaji and Hiroyuki S. Suzuki and Shoichi Nagata and Naoyuki Katayama},
  journal = {Communications Chemistry},
  year = {2026},
  doi = {10.1038/s42004-026-02240-y},
  url = {https://doi.org/10.1038/s42004-026-02240-y}
}

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