KEMS3250 Principles of X-ray Diffraction Methods (4 cr)

The course introduces X‑ray diffraction methods and their application in the structural and materials research of crystalline substances. Basic concepts of X‑ray diffraction and its applications. Core literature and software (SHELX, OLEX2, Mercury, CSD, HighScore, ICDD PDF5). X‑ray radiation and its nature. Bragg’s law, crystal systems, and crystal symmetry. Crystallization methods. Principles of crystal structure determination. Solving an unknown crystal structure as a practical assignment. Fundamentals of powder diffraction, sample preparation, measurement techniques, data processing, basics of crystalline phase analysis, and practical exercise.

Upon successful completion of the course, the student will be familiar with the basic concepts and terminology of X‑ray diffraction, both for single-crystal and powder diffraction. The student understands the relationship between X‑ray diffraction and crystal structure, as well as the differences between molecular and crystal symmetries. The student masters the key principles of single-crystal growth as well as the preparation of powder diffraction samples and standard measurement techniques. The student understands single-crystal X‑ray diffraction as a structure-determination method and the use of powder diffraction as a qualitative phase analysis method. The student is able to use the software and databases SHELX, OLEX2, Mercury, CSD, HighScore, and ICDD PDF5 for solving and analyzing an unknown crystal structure and for processing and interpreting powder diffraction data.

Working Life Skills:

The student is able to plan and manage their own work, tasks, and time, and to adhere to agreed schedules. The student can integrate and apply the knowledge learned in the course to problems in structural chemistry. The student can independently acquire information and expand their knowledge base. The student is able to respond to given assignments and problem sets orally and in writing and to justify their answers or opinions clearly. The student can discuss the use of X‑ray diffraction methods using correct terminology and concepts in both English and Finnish. The student understands research-ethical issues related to the course topics and takes them into account in future structural chemistry tasks related to chemistry.

The course will be offered every other year starting in the academic year 2026–2027.

• Werner Massa, Crystal Structure Determination, Springer-Verlag Berlin Heidelberg, Germany, 2000 (ISBN: 3-540-65970-6)
• R. E. Dinnebier & S. J. L. Billinge, Powder Diffraction: Theory and Practice, RSC Publishing, Cambridge, UK, 2008 (ISBN: 978-0-85404-231-9)
• Lecture and exercise materials