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高温超伝導や電池、触媒への応用で注目される層状遷移金属酸化物（特にラドレッスデン・ポッパー相）に対し、白金酸化物は高い化学的不活性のため層状多形の探索が進んでいなかった。本研究では、高酸化環境かつ高圧合成と密度汎関数理論（DFT）計算を組み合わせ、新たな層状三元酸化物系列 Na(PtO2)2n+1 を発見した。この系列は、PtO6八面体とPtO4四配位平面からなる独自構造を持ち、構造次元性の制御が可能となる。さらに、計算支援による異性体・仮想構成の予測と、それに基づく合成・散乱解析により、シリーズ全体の網羅的な探索が実現した。これは多様な構造をもつ準安定酸化物の開拓に有効なアプローチとなる。

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• In Copyright
  

  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.5c02074.

Keyword: X線回折, 結晶構造解析, 第一原理計算

Date published: 2025-08-25

Publisher: American Chemical Society (ACS)

Journal:

• Inorganic Chemistry (ISSN: 00201669) vol. 64 issue. 33 p. 16711-16720

Funding:

• Ministry of Education, Culture, Sports, Science and Technology JPMJFR236K
• Ministry of Education, Culture, Sports, Science and Technology JPMJCR2435
• Ministry of Education, Culture, Sports, Science and Technology 22H00343
• Ministry of Education, Culture, Sports, Science and Technology 23H04871
• Ministry of Education, Culture, Sports, Science and Technology 24H01644
• Ministry of Education, Culture, Sports, Science and Technology 24K00570
• Ministry of Education, Culture, Sports, Science and Technology 24K17006
• Ministry of Education, Culture, Sports, Science and Technology 24KJ1654
• Ministry of Education, Culture, Sports, Science and Technology 25H00420
• Ministry of Education, Culture, Sports, Science and Technology 25H01248

Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.5673

First published URL: https://doi.org/10.1021/acs.inorgchem.5c02074

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Updated at: 2025-08-26 09:52:09 +0900

Published on MDR: 2026-08-09 08:25:25 +0900