Rational Solid-State Synthesis Routes for Inorganic Materials

The rational solid-state synthesis of inorganic compounds is formulated as catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to the nucleation barriers are approximated from high-throughput thermo-chemical data and structural and interfacial features of crystals, respectively. Favorable synthesis reactions are then identified by a Pareto analysis of relative nucleation barriers and phase selectivities of reactions leading to the target. We demonstrate the application of this approach in reaction planning for the solid-state synthesis of a range of compounds, including the widely studied oxides LiCoO2, BaTiO3, and YBa2Cu3O7, as well as other metal oxide, oxyfluoride, phosphate, and nitride targets. Pathways for enabling the retrosynthesis of inorganics are also discussed.

Automated summary

The rational solid-state synthesis of inorganic compounds involves catalytic nucleation on crystalline reactants, where contributions of reaction and interfacial energies to nucleation barriers are approximated from thermo-chemical data and crystal features. Favorable synthesis reactions are identified by Pareto analysis of relative nucleation barriers and phase selectivities, enabling reaction planning for a range of compounds and discussing pathways for retrosynthesis of inorganics.