A Rutile-Based Homologous Series Na(PtO₂)_2n+1 Discovered by Computationally Assisted High-Pressure Synthesis.

Area of Science:

• Materials Science
• Solid-State Chemistry
• Inorganic Chemistry

Background:

• Layered transition metal oxides, like Ruddlesden-Popper phases, are crucial for superconductivity, catalysis, and batteries.
• Platinum oxides exhibit diverse structures and catalytic properties, but layered polymorph exploration is limited by platinum's inertness.

Purpose of the Study:

• To discover and characterize a new homologous series of layered ternary platinum oxides.
• To explore novel structural motifs and control material dimensionality.
• To establish a computational and experimental platform for discovering metastable transition metal oxides.

Main Methods:

• High-pressure synthesis techniques under highly oxidizing conditions.
• Density Functional Theory (DFT) calculations for structural prediction and analysis.
• Computationally assisted identification of isomeric and putative oxide members.
• Controlled synthesis and diffuse scattering data analysis for confirmation.

Main Results:

• Discovery of the Na(PtO2)2n+1 homologous series of layered ternary oxides.
• Identification of unprecedented layered structures featuring rutile-based PtO6 octahedra and 1D PtO4 square-planar columns.
• Demonstration of systematic control over material dimensionality.
• Validation of computationally predicted structures through experimental synthesis and analysis.

Conclusions:

• The Na(PtO2)2n+1 series offers novel layered structures with tunable dimensionality.
• The combined computational and experimental approach facilitates the discovery of complex metastable oxides.
• This work expands the scope of layered platinum oxide chemistry and materials design.