Rational Solid-State Synthesis Routes for Inorganic Materials

28 May 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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 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 retrosynthesis of inorganics are also discussed.


Synthesis planning
Inorganic compounds
Computer-aided synthesis planning
Rational synthesis
Solid-State Synthesis

Supplementary materials

SynthesisPlanning Manuscript SI v2


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