Powder X-ray diffractometer

• Subject Area: Chemical Solid State and Surface Research
• Term: Funded in 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 564094362

This proposal aims to install a new powder X-ray diffractometer with respect to the recent hiring of Dr. Simon Krause to a W3 professorship at the Institute of Inorganic Chemistry and to extend the research capabilities of the core facility EMMA of the University Ulm. Powder X-ray diffraction (PXRD) is the gold standard in the analysis of bulk microcrystalline solid-state samples and is widely used in many research areas. With this technology, we want to determine the structure-function relationships of materials such as carriers for drugs, photocatalysts, electrodes and electrolyte materials of organic/hybrid batteries, as well as quantum materials. PXRD is particularly suitable for this purpose because it can be used to determine crystal structures (Rietveld methods), lattice parameters (Pawley methods), phase purity and composition, degree of crystallinity and crystal size (Debye-Scherrer methods), phase transitions, and the presence of guest species in porous systems. PXRD thus complements and extends crystallographic structure elucidation using single crystal X-ray diffraction (SCXRD) and enables the analysis of microcrystalline samples. The materials of interest consist of light elements and contain porosity, which results in low X-ray absorption and relatively large unit cells. To extend the research capabilities of the core facility EMMA of the University Ulm and based on current and future research projects, a suitable PXRD system requires the following properties and components: 1) A diffractometer in Debye-Scherrer geometry (transmission measurement); 2) A Cu K alpha X-ray source with two workstations (double goniometer configuration); 3) A highly sensitive detector system with large coverage; 4) A thermostat system for measurement at a defined temperature (80 - 400 K); 5) A goniometer configuration for capillary measurement and high throughput. With this configuration, working groups of the University Ulm not only have the possibility to acquire high quality data in a short measurement time for a large number of samples, but also can carry out their measurements under different environmental conditions. The double goniometer configuration is particularly efficient, sustainable and variable, resulting in optimal analysis of a wide range of samples under different environments with high sample throughput.

• DFG Programme: Major Research Instrumentation
• Major Instrumentation: Pulver-Röntgendiffraktometer
• Instrumentation Group: 4011 Pulverdiffraktometer
• Applicant Institution: Universität Ulm
• Leader: Professor Dr. Simon Krause