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 thermochemical 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.