# Crystal Structure and Physical Properties of Au<sub>4</sub>Al-Type Suboxides in the Ti–Rh–Si–O and Ti–Ir–Si–O Systems

https://mdr.nims.go.jp/datasets/ae5afc42-35d3-47d1-887d-67aec3f2843c

## Files

- [Manuscript_Resubmission_Ti3MSiO_LiZhijun_MDR.docx](https://mdr.nims.go.jp/filesets/d02ebc02-2b53-4934-b729-1ff36a2122fc/download) ([Detail](https://mdr.nims.go.jp/filesets/d02ebc02-2b53-4934-b729-1ff36a2122fc.md))
- [Supplementary Information Ti3MSiO LiZhijun_MDR.docx](https://mdr.nims.go.jp/filesets/84ed1db0-33d4-4e9b-ac37-3890c094eba5/download) ([Detail](https://mdr.nims.go.jp/filesets/84ed1db0-33d4-4e9b-ac37-3890c094eba5.md))

## Id

ae5afc42-35d3-47d1-887d-67aec3f2843c

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-03-18T01:17:37.985580Z

## Updated at

2026-03-05T07:30:21.518727Z

## Published at

2026-03-05T04:42:53.803695Z

## Doi

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

## First published url

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

## Date published

2025-03-17

## Recorded date published

2025-3-17

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Crystal Structure and Physical Properties of Au<sub>4</sub>Al-Type Suboxides
    in the Ti–Rh–Si–O and Ti–Ir–Si–O Systems
  title_type: original
  lang: en

## Description

- description: '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. '
  description_type: abstract
  lang: und

## Creator

- name: Zhijun Li
  role: author
  orcid: https://orcid.org/0009-0006-6314-410X
- name: Xun Kang
  role: author
- name: Xuan Liang
  role: author
  orcid: https://orcid.org/0000-0002-1062-4103
- name: Alexei A. Belik
  role: author
  orcid: https://orcid.org/0000-0001-9031-2355
- name: Masao Arai
  role: author
  orcid: https://orcid.org/0000-0003-0088-5649
- name: Kazunari Yamaura
  role: author
  orcid: https://orcid.org/0000-0003-0390-8244
- name: Rintaro Oshikiri
  role: author
- name: Asuka Ishikawa
  role: author
- name: Takafumi D. Yamamoto
  role: author
- name: Shintaro Suzuki
  role: author
- name: Ryuji Tamura
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

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

## Rights

- description: 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.
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-03-05
end_date: 2026-03-06

## Journal

- title: Inorganic Chemistry
  issn: '00201669'
  volume: '64'
  issue: '10'
  start_page: 5004
  end_page: 5013

## Conference



## Related item



## Funding

- funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JP22H04601
  funder_name: Japan Society for the Promotion of Science
- identifier: JPJSBP120237714
  funder_name: Japan Society for the Promotion of Science

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

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- id: 84ed1db0-33d4-4e9b-ac37-3890c094eba5
  filename: Supplementary Information Ti3MSiO LiZhijun_MDR.docx
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## Thumbnail

fileset_id: d02ebc02-2b53-4934-b729-1ff36a2122fc
filename: Manuscript_Resubmission_Ti3MSiO_LiZhijun_MDR.docx