# Exploration of Metastable A-Site-Ordered Perovskites (Ca,Ba)FeO3−δ by Computationally Guided Multistep Synthesis
https://mdr.nims.go.jp/datasets/53c16cd8-0f49-4406-8a60-1b20e35b890e
## File
- [2503.10960v1.pdf](https://mdr.nims.go.jp/filesets/1f48641c-cbfa-4c89-9b96-cdcda96ae2ea/download) ([Detail](https://mdr.nims.go.jp/filesets/1f48641c-cbfa-4c89-9b96-cdcda96ae2ea.md))
## Id
53c16cd8-0f49-4406-8a60-1b20e35b890e
## Local identifier
## Visibility
open_to_public
## State
published
## Created at
2025-05-02T01:05:57.335204Z
## Updated at
2026-02-28T03:30:22.064736Z
## Published at
2026-02-28T00:45:28.253851Z
## Doi
https://doi.org/10.48505/nims.5460
## First published url
https://doi.org/10.1021/jacs.4c15392
## Date published
2025-03-12
## Recorded date published
2025-3-12
## Resource type
journal_article
## Manuscript type
accepted_manuscript
## Collection
## Title
- title: Exploration of Metastable A-Site-Ordered Perovskites (Ca,Ba)FeO3−δ
by Computationally Guided Multistep Synthesis
title_type: original
lang: en
## Description
- description: Fe4+イオンを含むペロブスカイト型鉄酸化物は、汎用性の高いヘリカル磁性相として注目されている。Fe4+イオンを有するAFeO3に層状Aサイト秩序構造を導入することにより、新規なヘリカル磁性相が得られる可能性があるが、高圧力領域にわたる合成経路の解明は困難である。ここでは、Fe4+イオンを持つ新しいAサイト秩序型ペロブスカイト型鉄酸化物(Ca,Ba)FeO3-δについて、第一原理計算を援用し、選択した圧力と化学組成における熱力学的安定性を評価した。酸素空孔の有無にかかわらず6種類のAサイト秩序型ペロブスカイトのうち、2種類の酸素欠損型ペロブスカイトCaBaFe2O6-δとCa(Ba0.9Ca0.1)2Fe3O9-δ(δ~1)のみが高圧合成に成功し、DFTベースのconvex-hull計算と一致した。これらのペロブスカイトの圧力に対する安定性を考慮し、常圧でオゾンを用いた低温トポタクチック酸化を行い、酸化ペロブスカイトCaBaFe2O6-δ
(δ~0.4) とCa(Ba0.9Ca0.1)2Fe3O9-δ (δ~0.6) を得た。本研究は、高圧を含む多段階合成経路の計算科学的可視化により、豊富な磁性相を持つ新しい準安定ペロブスカイトの探索を加速できることを示している。
description_type: abstract
lang: und
## Creator
- name: Masaho Onose
role: author
- name: Hidefumi Takahashi
role: author
- name: Hajime Sagayama
role: author
- name: Yuichi Yamasaki
role: author
orcid: https://orcid.org/0000-0002-8560-3462
organization: National Institute for Materials Science
- name: Shintaro Ishiwata
role: author
## Contact agent
## Publisher
organization: American Chemical Society (ACS)
## Managing organization
## Keyword
- subject: Perovskite
schema: not_defined
- subject: Structure analysis
schema: not_defined
- subject: X-ray diffraction
schema: not_defined
## Rights
- description: This document is the Accepted Manuscript version of a Published Work
that appeared in final form in Journal of the American Chemical Society, 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/jacs.4c15392.
identifier: http://rightsstatements.org/vocab/InC/1.0/
## Other identifier(s)
## Data origin
- data_origin_type: other
## Embargo
start_date: 2025-02-28
end_date: 2026-03-01
## Journal
- title: Journal of the American Chemical Society
issn: '00027863'
volume: '147'
issue: '10'
start_page: 8260
end_page: 8266
## Conference
## Related item
## Funding
- funder_name: Murata Science and Education Foundation
- funder_name: Asahi Glass Foundation
- identifier: 22H00343
funder_name: Japan Society for the Promotion of Science
- identifier: 22J13408
funder_name: Japan Society for the Promotion of Science
- identifier: 23H04871
funder_name: Japan Society for the Promotion of Science
- identifier: 24K00570
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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filename: 2503.10960v1.pdf
content_type: application/pdf
size: 1025345
md5: 0f0bbadcadc7d52aee67f37aa4324140
## Thumbnail
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filename: 2503.10960v1.pdf