A Modular Programmable Inorganic Cluster Discovery Robot for the Discovery and Synthesis of Polyoxometalates

10 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The exploration of complex multi-component chemical reactions leading to new clusters, where discovery requires both molecular self-assembly and crystallization, is a major challenge. This is because the systematic approach required for an experimental search is limited when the number of parameters in a chemical space becomes too large, restricting both exploration, and reproducibility. Herein, we present a synthetic strategy to systematically search a very large set of potential reactions, using an inexpensive, high-throughput platform; modular in terms of both hardware and software, and capable of running multiple reactions with in-line analysis; for the automation of inorganic and materials chemistry. The platform has been used to explore several inorganic chemical spaces to discover new, and reproduce known, tungsten-based, mixed transition-metal polyoxometalate clusters, giving a digital code allowing the easy repeat synthesis of the clusters. Among the many species identified in this work, most significantly is the discovery of a novel, purely inorganic W24FeIII-superoxide cluster formed under ambient conditions. The Modular Wheel Platform (MWP) was then employed to undertake two chemical space explorations producing compounds [1-4]: (C2H8N)10Na2[H6Fe(O2)W24O82(H2O)25] (1, {W24Fe}), (C2H8N)72Na16[H16Co8W200O660(H2O)40] (2, {W200Co8}), (C2H8N)72Na16[H16Ni8W200 O660-(H2O)40] (3, {W200Ni8}) and (C2H8N)14[H26W34V4O130] (4, {W34V4}), along with many other known species, for example simple Keggin clusters and 1D {W11M2+} chains.


Digital Chemistry
Cluster Synthesis
Chemical Code


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