Study program:
Geology (III semester -PhD) |
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Name of subject: X-Ray Structure Analysis – Selected Topics |
Instructors:
Dr Predrag Dabić |
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Status: Optional |
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ECTS: 10 |
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Prerequisites: none |
Course Objectives:
Learning about the structures of different compounds, structural irregularities (different types of disorder, modulated structure, twin structures) and solving unknown crystal structures using X-ray structural analysis methods. |
Learning Outcomes:
During this course, students will learn to: determine the parameters of the unit cell and the space group; transform the axes and the origin of the unit cell, the atomic coordinates and the reflection index; determine the unknown crystal structures, the irregularities in the structure (different type of disorder, twin structure) from the data obtained by X-ray diffraction on a single crystal; interpret the results, describe and display structure; use different crystallographic programs; use crystallographic databases. |
Content:
Theory teaching
Space group determination and reflection systematic absences. Unit cell content. Relation between crystal structure and diffraction pattern. Symmetry reduction and Transformation of: unit cell axes, reflection indices, atom coordinates, reciprocal axes and origin. Fourier transformation and synthesis: Paterson, Fourier and differential synthesis. Phase problem and determination of crystal structure. Least square method and refinement of ordered and disordered structures. Refinement of structures with substitution and statistical disorder. Solving and refining twin structures. Modulated structures and quasicrystals. Interpretation and presentation of results. Crystallographic information files CIF and crystallographic databases. Practical teaching
Practical exercises are closely connected to lectures. One seminar work is planned to be realized. |
Suggested Reading List:
- Karanović Lj., Poleti, D., ( 2003) Rendgenska strukturna analiza, ZUNS, Beograd
- Massa, W., (2004) Crystal Structure Determination, Springer.
- Giacovazzo C., Monaco H. L., Viterbo D., Scordari F., Gilli G., Zanotti G., Catti M., (1995) Fundamentals of Crystallography, Oxford University Press, Oxford.
- 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.
- Stout G. H., Jensen L. H., (1989) X-ray Structure Determination, a Practical Guide, Wiley, New York.
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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 |
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Assessment:
| Final Exam |
ECTS |
| Oral Exam | 60 |
| Classwork Assessment |
ECTS |
| Seminars | 40 |
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Additional Assessment Criteria: - |
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