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Crystal Structure Determination

Study program:
Geology (II semester -PhD)
Name of subject: Crystal Structure Determination
Instructors:
Dr Predrag Dabić, Prof. Ljiljana Karanović
Status: Optional
ECTS: 10
Prerequisites: none
Course Objectives:
Introduction to X-ray structural analysis method and determination of some complex crystalline structures from data obtained by X-ray diffraction.
Learning Outcomes:
During this course, students will learn to: determine the crystalline structures from the data obtained by X-ray diffraction on a single crystal or polycrystalline material; describe and display structure; use different crystallographic programs and methods to solve structures; use crystallographic databases.
Content:

Theory teaching
Classical methods in X-ray structural analysis. Structural factors and Fourier synthesis. Paterson’s function and heavy-atom method. Other vector methods. Direct methods in X-ray structural analysis. Refinement of positional and thermal parameters. Determination of the crystal structure from the powder diagram - Rietveld method.

Practical teaching
Practical exercises are closely connected to lectures. One seminar work is planned to be realized.

Suggested Reading List:
  1. Karanović Lj., Poleti, D., (2003) Rendgenska strukturna analiza, ZUNS, Beograd
  2. Giacovazzo, C., Monaco, H.L., Viterbo, D., Scordari, F., Gilli, G., Zanotti, G., Catti, M., (1995) Fundamentals of Crystallography, IUCr monographs on Crystallography, Oxford University Press, Oxford.
  3. Massa, W., (2004) Crystal Structure Determination, Springer.
  4. Müller P., Herbst-Irmer R., Spek A. L., Schneider T. R., Sawaya M. R., (2006) Crystal structure refinement: a crystallographer’s guide to SHELXL, P. Müller, editor, IUCr BOOK SERIES, Oxford University Press.
  5. Krivovichev, S. V., (2008) Structural Crystallography of Inorganic Oxysalts, Oxford University Press, Oxford.
Conduct of the Course:
Students will learn from lectures, assignments and seminar work.
Fund hours:
Lectures Exercises Other forms of teaching Study research
4 0 0 0
Assessment:
Final Exam ECTS
Oral Exam60

Classwork Assessment ECTS
Seminars40
Additional Assessment Criteria: -


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