2025-08-22 大阪大学,東京大学
図１ 固体化学的な知見と第一原理計算の効果的な連携による新規層状物質群の発見。
＜関連情報＞
- https://www.k.u-tokyo.ac.jp/information/category/press/11714.html
- https://www.k.u-tokyo.ac.jp/information/upload/5fe8b428dade9e989fd962744c7d9d9a4805fe01.pdf
- https://pubs.acs.org/doi/10.1021/acs.inorgchem.5c02074
計算機支援高圧合成により発見されたルチル系同族系列Na(PtO2)2n+1 A Rutile-Based Homologous Series Na(PtO2)2n+1 Discovered by Computationally Assisted High-Pressure Synthesis
Yasuhito Kobayashi,Hidefumi Takahashi,Shunsuke Kitou,Akitoshi Nakano,Hajime Sagayama,Yuichi Yamasaki,Shintaro Ishiwata,
Inorganic Chemistry Published: August 9, 2025
DOI:https://doi.org/10.1021/acs.inorgchem.5c02074
Abstract
Layered transition metal oxides typified by the Ruddlesden–Popper phase have been extensively studied for their applications in high-temperature superconductivity, catalysis, and battery technologies. Despite the remarkable structural diversity and catalytic functionality of platinum oxides, the exploration of layered polymorphs has remained significantly constrained, mainly due to the high inertness of platinum. Here, we discover a new homologous series of layered ternary oxides, Na(PtO2)2n+1, by a combination of highly oxidizing high-pressure methods and density functional theory (DFT) calculations. This series features unprecedented layered structural motifs, rutile-based PtO6 octahedra, and one-dimensional PtO4 square-planar columns, which enable systematic control of dimensionality. Furthermore, we demonstrate a computationally assisted identification of isomeric and putative members of this homologous series, as confirmed by controlled synthesis and quantitative analysis of diffuse scattering data. This approach provides an effective platform for the exhaustive exploration of metastable transition metal oxides with rich structural variations.
