Equipment: MRI: Track 1 Acquisition of a Single Crystal X-Ray Diffractometer for Structure Determination of Molecules and Materials at Primarily Undergraduate Institutions

This Major Research Instrumentation (MRI) award, jointly funded by the Division of Materials Research (DMR), and the Established Program to Stimulate Competitive Research (EPSCoR), supports the acquisition of a single crystal X-ray diffractometer system, which is central to several research projects at Western Kentucky University (WKU). In addition, collaboration with faculty at three other universities (California Baptist University, Lipscomb University, and the University of Findlay) expands and provides access to a wider group of personnel. This advanced equipment plays a crucial role in addressing fundamental inquiries in the fields of chemistry, physics, and geology that demand accurate and precise measurements of the three-dimensional structures of crystalline compounds and minerals. Further, it offers valuable training and research opportunities for undergraduate students at WKU, high school students at regional high schools, including Gatton Academy students who are gifted students pursuing their high school courses in a residential setting on the WKU campus. The system features a microfocus sealed-tube Mo source, a multi-axis goniometer with optical encoders and all axes within a sphere of less than 7 micrometers, a photon area detector supporting shutterless data collection, an air-cooled generator, and a low-temperature device for sample temperatures between 80 K and 400 K. The software suite provided with the system consists of a comprehensive suite of reliable routines for collecting and integrating frame data from single crystals and for solving, refining, displaying, and publishing structural results. Projects supported by this instrument advance the state of knowledge for 1) metal-oxo chemistry and photocatalysis on how to generate heme-like metal complexes and how to control their structures to control their photocatalysis; 2) metal-organic framework chemistry on how to tune their structures to gain desired photocatalytic or electrochemical properties, 3) organic molecular chemistry on solid-state packing styles of phenanthroimidazole-based derivatives, and how to synthesize perfluorinated fused-ring pyridazines, halogenated tricyclooctanes/tricyclodecanes, and amino acid analogs, 4) solid state chemistry on how to make metal oxides and double Perovskites, 5) types, distribution, and structures of rare minerals at Mammoth Cave National Park. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.