Crystallography, crystal chemistry, large-scale facilities

This lecture is a continuation of the^{first-semester} crystallography course and will provide an advanced overview of structural characterization and structure refinement. It covers classical X-ray laboratory data collection and analysis, supplemented by synchrotron and neutron diffraction data analysis (powder and single crystal). The goal is to become familiar with the general principles of structure analysis, taking advantage of the complementary nature of X-ray and neutron diffraction. The course provides detailed knowledge on how to understand and analyze phase transitions and how to address the corresponding changes in the metric, associated data, and structural transformations.

This lecture covers the following topics:

• Symmetry and space groups
• Introduction to Structure Refinement (Single-Crystal and Powder Methods)
• Neutron and synchrotron facilities
• Magnetic Structures Using Neutron Diffraction
• Structure determination from single crystals (experiment and theory)
• Structure Determination from Powder Diffraction Data (Experiment and Theory)
• Applications of Fourier series to structure determination and refinement: from the Patterson method to difference Fourier analysis
• Crystal twinning,
• Phase Transitions
• Anomalous scattering and determination of absolute structure

Hourly volumes*:

CM: 30

TD: 15

By the end of the lecture, students should be able to work with the international Tables of Crystallography and know how to refine structures using single-crystal and powder diffraction data. Furthermore, students should know how to use neutron and synchrotron diffraction for complementary applications, and how contrast variation can be achieved through anomalous scattering or isotope substitution for synchrotron and neutron diffraction, respectively.

Full CC

- Symmetry and space groups

- Introduction to Structure Refinement (Single-Crystal and Powder Methods)

- Neutron and synchrotron facilities

- Magnetic structures studied by neutron diffraction

- Structure determination from single crystals (experimental and theoretical)

- Structure determination from powder diffraction data (experimental and theoretical)

- Applications of Fourier series to structure determination and refinement: from the Patterson method to difference Fourier analysis

- Phase transitions, crystal twinning, and related changes in the direct and reciprocal lattices

- Contrast variation and anomalous scattering, along with the determination of the absolute structure

Administrative contact(s):

Master's in Chemistry Office Master's in Chemistry @ umontpellier.fr

• and C. McKie: *Essentials of Crystallography*, Blackwell Scientific Publications
• Borchardt-Ott: *Crystallography: An Introduction*, Springer
• Als-Nielsen, D. McMorrow: *Elements of Modern X-ray Physics*
• Massa: Crystal Structure Determination, Springer
• Stout-Jensen: X-ray Structure Determination, Academic Press
• L. Squires: Introduction to the Theory of Thermal Neutron Scattering, Oxford, Cambridge University Press
• Neutron and Synchrotron Radiation for Condensed Matter Studies, Parts I and II, Springer; Editors: Baruchel, J., Hodeau, J.-L., Lehmann, M.S., Regnard, J.-R., Schlenker, C. (Eds.)