A new crystal structure can now be determined in minutes rather than weeks, using two complementary instruments that together tackle samples from nanometre-sized crystallites to millimetre-sized crystals. The problem is straightforward: UK labs are generating more new materials than existing instruments can analyse. Automated discovery workflows produce hundreds of samples whose atomic arrangements are too complex or too small for conventional X-ray diffraction. Without knowing how atoms are arranged, researchers cannot understand why a material behaves as it does, nor design better versions. The Advanced Diffraction Infrastructure combines a state-of-the-art single-crystal X-ray diffractometer with an electron diffractometer. The X-ray instrument handles routine structures rapidly; the electron diffractometer solves structures from crystals smaller than one micrometre—systems that simply cannot be grown large enough for X-rays. Together, they match the pace of AI-driven materials discovery. If successful, this facility will accelerate the development of better solar cells, batteries, fuel cells, transparent conductors, and materials for separations and catalysis. The instruments sit in an open-access facility shared by over 100 industrial and 200 academic researchers, with 20% of capacity reserved for external users. Faster structure determination means faster iteration between synthesis, measurement, and design—turning a bottleneck into a pipeline.
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New materials with transformative properties will have new structures. This is because the structural arrangement of atoms generates their function. State-of-the-art structure determination is therefore critical for the UK, as exemplified by our EPSRC-funded materials discovery research in flagship programmes. These programmes are producing increasing numbers of samples, spanning inorganic, organic and hybrid materials, whose structures are difficult to determine because of intrinsic complexity or materials-specific challenges of growth and quality. The development of new digital and automated materials discovery workflows is driving the scale of this challenge, with the determination of crystal structure now being a serious bottleneck in the discovery process. This is because our ability to collect appropriate data does not match the number of samples or their scientific difficulty. Access to state-of-the-art structure determination facilities is essential to unlock the potential of the materials we can now access, and to enable the design of next-generation systems whose enhanced performance will arise from the structural understanding that the new instrumentation will allow. We request a Single Crystal X-ray Diffractometer (SXRD) and an Electron Diffractometer (ED) to form an Advanced Diffraction Infrastructure (ADI) for Materials Chemistry. State-of-the-art SXRD will allow us to collect high-quality data in minutes with new source and detector technology, solving larger and more complex structures in real time as they are generated by our discovery workflows. ED allows structure determination from crystals with sizes <1 µm, which will transform the discovery of functional materials by unlocking systems that cannot be grown at the scale needed for SXRD. ED will work alongside SXRD as the sample size and presentation requirements differ greatly, and ED presents additional data processing challenges. The two instruments together are needed to match the rate of materials discovery from the AI-driven workflows in the Materials Innovation Factory (MIF) at Liverpool, and to enable measurement of all forms of samples emerging from these workflows, with crystallites varying in size from nanometres to millimetres. Both instruments are required in the modern materials design process, combining rapid hit identification to inform future experiments with precise structural information for detailed understanding of function. The instruments will be located in the Open Access Area of the MIF, expanding the extensive range of automated analytical and synthesis instrumentation in a facility shared by over 100 industrial researchers (from over 15 companies) and 200 academic researchers. The instruments will be supported by the MIF technical team that has demonstrated its ability to run a successful academic and commercial user programme since 2017. Data management and security for this breadth of users are well-established. These established operational and access protocols remove risk. The ADI will operate as a complementary facility to existing service provision by focussing on enquiry-based problems prioritised in collaboration with users by the MIF team. The team will develop expertise in sample preparation and data collection to address materials chemistry problems spanning the growth of knowledge from understanding of structure and bonding to the identification of materials key to advance properties from energy materials (solar, batteries, fuel cells, electrolysers) and functional coatings (transparent conductors) to materials for separations and catalysis. The scale of demand from in-house and extensive collaborative programmes in Liverpool is such that we envisage 20% for external enquiry-based access, with the track-record of the MIF team in enabling commercial users ensuring cross-sector benefit.
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