Paradigm shifts in technological advancements have always been intertwined with the discovery of new materials, from the bronze age to the silicon age. With global energy use only increasing, dedicated efforts towards the identification of new materials with the potential to revolutionize the ways we transport energy and store information promise responsible and sustainable new solutions. A rational approach to designing the next generation of materials requires a shift from exploratory to hypothesis-driven synthesis. Yet, the complex phase space of solid-state systems is such that small changes in composition can drastically change the structure of the resulting material. In comparison, pressure provides an incrementally tunable vector, serving to densify structures and shift electron density from core to valence states to increase covalent and metallic interactions. In this work, we describe our multimodal approach combining computations with high-pressure synthesis and spectroscopy to bring new chemical insight into the discovery of materials containing heavy main-group metals. To realize promising synthetic targets, we turned to high-pressure experiments in diamond anvil cells and large volume presses, and discovered the first structurally characterized Mo–Bi and Ni–Pb intermetallic materials, and a Bi–V oxide perovskite. Importantly, this Ni–Pb material and BiVO3 could be recovered to ambient conditions, allowing for scaled-up synthesis and exploration of its properties. In comparison, the Bi intermetallics materials have not been recovered to ambient conditions, necessitating in situ measurements of magnetic ordering. Together, these high-pressure materials expand the known classes of systems for building the next generation of chemically diverse and flexible materials.

High-pressure discovery of materials containing heavy main-group metals

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