Complement of crystallography

Duration

15h Th, 10h Pr

Number of credits

Lecturer

Frédéric Hatert

Language(s) of instruction

French language

Organisation and examination

Teaching in the second semester

Schedule

Schedule online

Units courses prerequisite and corequisite

Prerequisite or corequisite units are presented within each program

Learning unit contents

1) Introduction: the concept of crystal, symmetry, space groups, International Tables of Crystallography.


2) Basics of X-ray diffraction: production of X-rays, interractions X rays-crystal, the structure factor, systematic absences, the reciprocal lattice, the Ewald sphere.

3) The powder method: Debye-Scherrer camera, the powder diffractometer, phase identification, unit-cell parameters refinement, crystal structure refinement by the Rietveld method.

4) Single-crystal techniques: the rotation technique, Weissenberg camera, precession camera, the 4-circles diffractometer, crystal structure determination.

5) Results interpretation: catomic coordinates, site occupancy factors, temperature factors, calculation of unit-cell content, density and Z calculation, bond-valence sums.

Learning outcomes of the learning unit

The principal purpose of the course is to give the basic concepts which allow to refine the crystal structure of an inorganic compound, from a single-crystal or from a powder. The last chapter gives the tools necessary to interpret the results of a crystal structure refinement.

Prerequisite knowledge and skills

Basic concepts of Cristallography and X-ray diffraction techniques.

Planned learning activities and teaching methods

Numerous practicals are part of this course: resolution of crystal structures from X-ray powder diffraction data (Rietveld technique) or single-crystal X-ray diffraction data (4-circle diffractometer).

Mode of delivery (face to face, distance learning, hybrid learning)

The teaching timetable is 3h a week. The day and time have to be fixed with the students. Some chapters are managed with video support (podcasts).

Organisational adjustments related to the current health context

Recommended or required readings

Course notes. References books : -"Crystal structure determination" (W. Massa). - "Crystal structure refinement. A Crystallographer's guide to SHELXTL" (P. Müller et al.). - "International Tables for Crystallography".

Assessment methods and criteria

Below you will find information on the evaluation methods planned for in-person and remote exams as well as those planned for hybrid sessions. Depending on how the health crisis evolves, the chosen method will be communicated to you no later than one month before the start of the exam session.

The examination consists in a report containing the complete structural analysis of a single-crystal, analyzed by the students.

Work placement(s)

None

Organizational remarks

Laptopps, tablets and mobile phones forbidden

Contacts

Prof. Frédéric HATERT
Laboratoire de Minéralogie, B18, B-4000 Liège.
Tel 04/366.21.43
email: fhatert@ulg.ac.be
 
Assistant Yannick Bruni
04/366.33.95
yannick.bruni@student.ulg.ac.be

Items online