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Crystal Structure and Physical Properties of Au4Al-Type Suboxides in the Ti-Rh-Si-O and Ti-Ir-Si-O Systems
Zhijun Li1,2, Xun Kang1,2, Xuan Liang1,2
1Research Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.
Abstract:
This study reports the successful synthesis and comprehensive characterization of Ti3RhSiO and Ti3IrSiO, the earliest identified 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 into the development of Ti-based Au4Al-type compounds, opening new avenues for fundamental materials research.
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