Study program:
Minerology and Crystallography (VIII semester -MsC)
Petrology and Geochemistry (VII semester -MsC) |
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Name of subject: X-Ray Structure Analysis |
Instructors:
Dr Predrag Dabić |
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Status: Optional |
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ECTS: 5 |
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Prerequisites: Geometrical Crystallography, Crystal chemistry |
Course Objectives:
The objective of this course is to familiarize with the basic principles and concepts of X-ray structural analysis with various instrumental and structural factors that influence experimental data, selecting the appropriate test method, learning about the type structures of different compounds, and solving unknown crystal structures using X-ray structural analysis methods. |
Learning Outcomes:
During this course, students will learn to: determine the space group and the content of the unit cell of the crystal; transform the axes and the origin of the unit cell, the atomic coordinates and the reflection index; determine the simple crystalline structures from the data obtained by X-ray diffraction on a single crystal; interpret the results, describe and display structure; use different crystallographic programs and methods for solving structures of single crystals; use crystallographic databases. |
Content:
Theory teaching
Introduction to symmetry and X-ray diffraction. Space group determination and reflection systematic absences. Unit cell content. Relation between crystal structure and diffraction pattern. Equidistant planes in crystals and Miller indices. Laue and Bragg conditions for diffraction. Reciprocal network. Ewald sphere. Bragg’s law. Reflection indexation. Structure factor. Atomic form factor. Ideal and real crystals. Theory of data collection and reduction. Factors for intensity correction: Lorentz, polarization, absorption, extinction, time decay, multiplicity. Transformation of: unit cell axes, reflection indices, atom coordinates, reciprocal axes and origin. Fourier transformation synthesis. Chart flow for structure determination. Paterson method. Symbol stacking and multivariant direct method. Least square method. Interpretation and presentation of results. Crystallographic information files CIF. Crystallographic databases: types and data mining, available information. Practical teaching
Practical exercises are closely connected to lectures. One seminar work is planed 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:
For the sake of active participation of students on the curse, beside classical lectures presented with aid of audio-visual methods, seminar works are planned to be realized. |
Fund hours:
| Lectures |
Exercises |
Other forms of teaching |
Study research |
| 2 |
2 |
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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