Graduate School

Crystallography

This course is part of the programme:
Materials (Third Level)

Objectives and competences

The primary goal of this course is to give students the theoretical and practical knowledge in crystallography and X-ray diffraction methods needed for the characterization of the structure of different crystalline materials.

Prerequisites

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Content (Syllabus outline)

-Symmetry in crystals (crystal lattice, unit cell, symmetry elements and operations, point and space groups, crystal structure)

-X-ray diffraction in crystals (crystal planes, Muller indices, interference of scattered waves, Bragg condition, reciprocal lattice, diffraction characteristics of the polycrystalline materials)

-Determination and optimization of the crystal structure (structure factor, phase problem, Fourier transform (FT), optimization of the structural model, database)

-X-ray powder diffraction (powder diffractometer, powder pattern, qualitative and quantitative analysis, Rietveld analysis)

-Other diffraction methods (neutron diffraction, electron diffraction. synchrotron radiation and diffraction)

-Structural characteristics of crystals (ionic, covalent and metallic crystals, close packing, errors in crystals)

Intended learning outcomes

Knowledge and understanding:

Students learn the principles of symmetry in crystals, diffraction and diffraction methods, with emphasis on X-ray powder diffraction. They learn how to use X-ray diffraction methods, theoretically the preparation of the sample and performing the measurement, and practically about the analysis and interpretation of the results. In practical projects students gain knowledge how to use the specialized software for diffraction analysis. With practical work on examples from research practice they learn the evaluation and interpretation of XRD data.

Readings

1. V.K. Pecharsky in P.Y. Zavalij: Fundamentals of Powder Diffraction and Structural Characterization of Materials, Springer, New York, 2005.

2. W. Clegg, Crystal Structure Determination, Oxford University Press, Oxford, 1998.

3. C. Hammond, The Basics of Crystallography and Diffraction, Third Edition, Oxford University Press, Oxford, 2009.

4. C. Giacovazzo, H. L. Monaco, G. Artioli, D. Viterbo, M. Milanesio, G. Ferraris, G. Gilli, P. Gilli, G. Zanotti and M. Catti, Fundamentals of Crystallography, Third Edition, Oxford University Press, Oxford, 2011.

5. N. Zabukovec Logar, tutorials in Slovene language on the web: http://www.ki.si/index.php?id=1696

6. X’Pert HighScore Plus tutorial – PANalytical on the web: http://www.panalytical.com

7. TOPAS ACADEMIC tutorial on the web http://www.topas-academic.net/

Assessment

Written exam / Seminar presentation of selected topics for professors and students /Short individual project prepared in written form (qualitative and quantitative analysis of the X-ray powder pattern of unknown sample and crystal structure determination from single-crystal X-ray data). (40/30/30)

Lecturer's references

Full Professor of Chemistry at the University of Nova Gorica.

1. ČENDAK, Tomaž, ŽUNKOVIČ, Emanuela, UKMAR GODEC, Tina, MAZAJ, Matjaž, ZABUKOVEC LOGAR, Nataša, MALI, Gregor. Indomethacin embedded into MIL-101 frameworks : a solid-state NMR study. The journal of physical chemistry. C, Nanomaterials and interfaces, ISSN 1932-7447, Mar. 2014, vol. 118, iss. 12, str. 6140-6150, ilustr. http://pubs.acs.org/doi/ipdf/10.1021/jp412566p, doi: 10.1021/jp412566p. [COBISS.SI-ID 5447706]

2. BIRSA ČELIČ, Tadeja, JAGLIČIĆ, Zvonko, LAZAR, Karoly, ZABUKOVEC LOGAR, Nataša. Structure and magnetic properties of a new iron (II) citrate coordination polymer. Acta crystallographica. Section B, Structural science, crystal engineering and materials, ISSN 2052-5192. [Printed ed.], Oct. 2013, vol. B69, pt. 5, str. 490-495. http://journals.iucr.org/b/issues/2013/05/00/issconts.html, doi: 10.1107/S2052519213023713. [COBISS.SI-ID 36956165]

3. MAZAJ, Matjaž, KAUČIČ, Venčeslav, GOLOBIČ, Amalija, ZABUKOVEC LOGAR, Nataša. A new layered Ca-succinate coordination polymer. Acta crystallographica. C, Crystal structure communications, ISSN 0108-2701, 2012, vol. 68, part 1, m4-m6. http://journals.iucr.org/c/issues/2012/01/00/issconts.html, doi: 10.1107/S0108270111051559. [COBISS.SI-ID 4875034]

4. RISTIĆ, Alenka, ZABUKOVEC LOGAR, Nataša, HENNINGER, Stefan K., KAUČIČ, Venčeslav. The performance of small-pore microporous aluminophosphates in low-temperature solar energy storage : the structure-property relationship. Advanced functional materials, ISSN 1616-301X, 2012, vol. 22, iss. 9, str. 1952-1957. http://onlinelibrary.wiley.com/doi/10.1002/adfm.201102734/abstract. [COBISS.SI-ID 4910618]

5. BIRSA ČELIČ, Tadeja, RANGUS, Mojca, LAZAR, Karoly, KAUČIČ, Venčeslav, ZABUKOVEC LOGAR, Nataša. Spectroscopic evidence for the structure directing role of the solvent in the synthesis of two iron carboxylates. Angewandte Chemie, ISSN 1433-7851. [Print ed.], 2012, vol. 51, iss. 50, str. 12490-12494, ilustr., doi: 10.1002/anie.201204573. [COBISS.SI-ID 36300805]

University course code: 3FIi16*

Year of study: 1

Lecturer:

ECTS: 6

Workload:

  • Lectures: 30 hours
  • Exercises: 30 hours
  • Individual work: 120 hours

Course type: elective

Languages: english

Learning and teaching methods:
lectures, exercises on state of the art software for xrd data analysis under supervision of the the lecturer responsible for the course, individual qualitative and quantitative analysis of difraction data, presentation of the seminar to other students in open discussion.