Advanced Condensed Matter Physics
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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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@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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