Data-Driven Design-Test-Make-Analyze Paradigm for Inorganic Crystals: Ultrafast Synthesis of Ternary Oxides

Understand

Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation.

• In this work, we present an end-to-end discovery framework that leverages synthesizability, oxidation state probability, and reaction pathway calculations to guide the exploration of transition metal oxide spaces.
• Two previously unsynthesized target compositions, ZnVO3 and YMoO3, passed preliminary computational evaluation and were considered for ultrafast synthesis.
• Comprehensive structural and compositional analysis confirmed the successful synthesis ZnVO3 in a partially disordered spinel structure, validated via Density Functional Theory (DFT).