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

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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Publication Details

Journal
Communications Chemistry
Published
2026-10-26
DOI
https://doi.org/10.1038/s42004-026-02240-y
Primary Topic
Advanced Condensed Matter Physics
Type
article
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article

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

Mitsura Emi, Kenta Hashimoto, Hiroyuki S. Suzuki, Kenta Oka et al.
Communications Chemistry
Advanced Condensed Matter Physics
article

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

Mitsura Emi, Kenta Hashimoto, Hiroyuki S. Suzuki, Kenta Oka, Shoichi Nagata, Kazuyuki Matsubayashi, Naoyuki Katayama, Hirokazu Kadobayashi, Daigo Ito, Hitoshi Kawaji, Saori Kawaguchi‐Imada, Keita Kojima, K. Sugimoto, Tsubasa Ohashi, Taisei Kubo
article en

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.

Communications ChemistryVol. 9(1)
Okayama University (JP), Keio University (JP), University of Electro-Communications (JP), Kyoto University (JP), Muroran Institute of Technology (JP), SPring-8 (JP), Japan Synchrotron Radiation Research Institute (JP), Institute of Science Tokyo (JP), Materials & Structures Laboratory (JP), The Institute for Solid State Physics, The University of Tokyo (JP), Nagoya University (JP), Kitasato University (JP), The University of Tokyo (JP)
Openalex Percentile: Top 22%
Advanced Condensed Matter Physics
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