# Giant Lattice Expansion through Structural Frustration Release in a Dense Oxide

https://mdr.nims.go.jp/datasets/cdf8a029-c224-4ef1-aaa0-5da2c96d1f1e

## File

- [giant-lattice-expansion-through-structural-frustration-release-in-a-dense-oxide.pdf](https://mdr.nims.go.jp/filesets/06b614ab-595a-4680-910c-fdd1b7815523/download) ([Detail](https://mdr.nims.go.jp/filesets/06b614ab-595a-4680-910c-fdd1b7815523.md))

## Id

cdf8a029-c224-4ef1-aaa0-5da2c96d1f1e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-06-04T04:27:07.642531Z

## Updated at

2026-06-04T06:54:31.425308Z

## Published at

2026-06-04T09:32:33.303818Z

## Doi



## First published url

https://doi.org/10.1021/jacs.6c07579

## Date published

2026-06-03

## Recorded date published

2026-6-3

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Giant Lattice Expansion through Structural Frustration Release in a Dense
    Oxide
  title_type: original
  lang: en

## Description

- description: 'Large lattice responses in dense inorganic oxides are typically driven
    by structural phase transitions or redox processes that alter crystal symmetry
    or composition. Here, we identify a distinct mechanism for such responses: giant
    lattice expansion through symmetry-preserving cation redistribution in a metastable,
    structurally frustrated dense oxide. High-pressure-quenched Ba4Ru3O12 undergoes
    an irreversible volumetric expansion of 4.4% between 450 and 650 K while retaining
    R-3m symmetry and oxygen stoichiometry. High-resolution synchrotron diffraction
    reveals cooperative redistribution of Ru within face-sharing RuO6 trimers, directly
    linking intratrimer cation configuration to lattice volume. Thermogravimetric,
    transport, and magnetic measurements exclude decomposition, redox processes, and
    electronic or magnetic phase transitions. First-principles calculations show that
    compression stabilizes a low-volume cation configuration, which is retained after
    recovery to ambient pressure and relaxes upon heating through intratrimer cation
    exchange. Together, these results establish symmetry-preserving cation redistribution
    as a mechanism for giant lattice responses in dense oxides and identify metastable
    frustrated configurations as a route to large structural responses without symmetry
    breaking or compositional change. '
  description_type: abstract
  lang: und

## Creator

- name: Zhijun Li
  role: author
  orcid: https://orcid.org/0009-0006-6314-410X
- name: Hongbo Yuan
  role: author
  orcid: https://orcid.org/0009-0003-2339-417X
- name: Alexei A. Belik
  role: author
  orcid: https://orcid.org/0000-0001-9031-2355
- name: Terumasa Tadano
  role: author
  orcid: https://orcid.org/0000-0002-8132-2161
- name: Yoshihiro Tsujimoto
  role: author
  orcid: https://orcid.org/0000-0003-2140-3362
- name: Kazunari Yamaura
  role: author
  orcid: https://orcid.org/0000-0003-0390-8244

## Contact agent



## Publisher

organization: American Chemical Society (ACS)
ror: https://ror.org/

## Managing organization



## Keyword

- subject: High-pressure synthesis
  schema: not_defined
- subject: Irreversible expansion
  schema: not_defined
- subject: Barium ruthenate
  schema: not_defined
- subject: Atomic rearrangement
  schema: not_defined
- subject: Thermal stress control
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of the American Chemical Society
  issn: '00027863'
  volume: '148'
  issue: '21'
  start_page: 22380
  end_page: 22388

## Conference



## Related item



## Funding

- funder_name: National Institute for Materials Science (NIMS)
- identifier: JP25K01507
  funder_name: JSPS KAKENHI
- identifier: JP25K01657
  funder_name: JSPS KAKENHI
- funder_name: World Premier International Research Center Initiative (WPI), MEXT,
    Japan

## 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



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## Fileset

- id: 06b614ab-595a-4680-910c-fdd1b7815523
  filename: giant-lattice-expansion-through-structural-frustration-release-in-a-dense-oxide.pdf
  content_type: application/pdf
  size: 5536592
  md5: e3fff70bc6ae2486d8be937600049a83

## Thumbnail

fileset_id: 06b614ab-595a-4680-910c-fdd1b7815523
filename: giant-lattice-expansion-through-structural-frustration-release-in-a-dense-oxide.pdf