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説明:

This study reports the first successful synthesis and comprehensive characterization of Ti3RhSiO and Ti3IrSiO, the first members of Ti-based Au4Al-type materials. These compounds crystallize in the cubic space group P213 (No. 198) with refined lattice parameters of 6.75362(2) Å and 6.75524(1) Å, respectively. Oxygen plays a crucial role in stabilizing the cubic phase, as confirmed by synchrotron X-ray diffraction and the absence of this phase in oxygen-free samples. First-principles calculations and resistivity measurements reveal a robust multiband metallic character, with Ti-3d and Rh-4d (or Ir-5d) orbitals contributing significantly at the Fermi level. Specific heat analysis highlights weak anharmonic lattice vibrations, while magnetoresistance measurements demonstrate negligible field sensitivity. These unique structural and electronic properties provide valuable insights for the development of Ti-based Au4Al-type compounds, opening new avenues for fundamental materials research.

権利情報:

• In Copyright
  

  This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © 2025 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.4c05010.

キーワード: Au4Al-type structure, Oxygen-stabilized alloys, Ti3RhSiO and Ti3IrSiO , Noncentrosymmetric materials, Multiband metallicity, Synchrotron X-ray diffraction, First-principles calculations

刊行年月日: 2025-03-17

出版者: American Chemical Society (ACS)

掲載誌:

• Inorganic Chemistry (ISSN: 00201669) vol. 64 issue. 10 p. 5004-5013

研究助成金:

• Ministry of Education, Culture, Sports, Science and Technology
• Japan Society for the Promotion of Science JP22H04601
• Japan Society for the Promotion of Science JPJSBP120237714

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.5372

公開URL: https://doi.org/10.1021/acs.inorgchem.4c05010

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更新時刻: 2026-03-05 16:30:21 +0900

MDRでの公開時刻: 2026-03-05 13:42:53 +0900