Institute of Crystallography - CNR

Crystallographic Methodologies: development and application to polycrystalline materials

Development, software implementation and application of advanced crystallographic methodologies to optimise and automatise the crystal structure characterization process through X-ray diffraction from polycrystalline materials (micro and nanocrystalline) of various types and scientific and technological interests.

The crystallographic study is the most appropriate scientific approach for recovering unambiguously the arrangement of atoms in materials available in crystalline form and investigating their chemical and physical properties.
The activity is focused on structural characterisation using X-ray diffraction from powders of micro and nanocrystalline materials of various types, through qualitative analysis and/or structural solution. Innovative methodological approaches and advanced computational algorithms are developed for the solution of compounds with a complexity of up to 100 non-hydrogen atoms in the asymmetric unit. We develop calculations based on Direct Methods theory, calculations of electron density maps, least squares, Fourier transform, probabilistic calculations, global optimisation methods, figures of merit, analysis protocols. The algorithms are implemented in crystallographic software (EXPO, QUALX, OCHEMDB), characterised by high computational and graphical performances, distributed and used worldwide, both by research institutions and companies. Microcrystalline materials, coming from national and international laboratories, are studied and scientific collaborations are established. Methods and software are applied to the study of materials of interest to chemical, pharmaceutical, biological, physical, materials and cultural heritage sciences: organic, inorganic and metallorganic compounds, natural or synthetic substances, drugs, minerals, catalysts, etc…

Reference works

– C. Cuocci, N. Corriero, F. Baldassarre, M. Dell’Aera, A. Falcicchio, R. Rizzi and A. Altomare Advanced perspectives in the EXPO software for solving crystal structures from powder diffraction data JOURNAL OF APPLIED CRYSTALLOGAPHY 2022
– A. Altomare, C. Cuocci, A. Moliterni, R. Rizzi, Solving crystal structures using reciprocal-space methods In International Tables for Crystallography Volume H: Powder Diffraction, C.J Gilmore (Editor), J.A. Kaduk (Editor), H. Schenk (Editor), Wiley: New York, 2019
– A. Altomare, C. Cuocci, A. Moliterni, R. Rizzi, Indexing a powder diffraction pattern In International Tables for Crystallography Volume H: Powder Diffraction, C.J Gilmore (Editor), J.A. Kaduk (Editor), H. Schenk (Editor), Wiley: New York, 2019,
– M. Vrankić, A. Šarić, S. Bosnar, D. Barišić, D. Pajić, D. Lützenkirchen-Hecht, I.J. Badovinac, M. Petravić, A. Altomare, R. Rizzi, and T. Klaser, Structural Behavior and Spin-State Features of BaAl2O4 Scaled through Tuned Co3+ Doping, INORGANIC CHEMISTRY, 2021