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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.

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  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.

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

Date published: 2025-03-17

Publisher: American Chemical Society (ACS)

Journal:

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

Funding:

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

Manuscript type: Author's version (Accepted manuscript)

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

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

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Updated at: 2026-03-05 16:30:21 +0900

Published on MDR: 2026-03-05 13:42:53 +0900