Students will be able to:

Sketch the energy diagrams of band structure for crystalline solids, determine the schemes of energy level splitting for orbital and atom and ion terms in crystal field

Work effectively with symmetry groups, crystal structure tables and databases as well as with programs fro structure visualization

Refine the crystal structure and determine quantitative phase composition using Rietveld analysis

Perform calculations based on charge balance, bond valence sum method and ionic and atomic radii concep as well as calculations cohesive energie of crystals

Calculate the equilibrium of crystal defects based on crystallochemical models

A successful completion of the subject is based on correct solution of the written part in a form of individual project (multiple choice test + 4-5 more complex problems such as crystal structure refinement, solution of crystallochemical equilibrium based on point defect model, etc.), This part is followed by oral exmination..

• A.F.Wells, Structural inorganic chemistry, Clarendon-Oxford, 1975, 0198553544

• F.S.Gallaso, Structure and Properties of Inorganic Solids, International Series of Monographs in Solid State Physics, Vol.7, Pergamon Press, 1970

• E.Parthé, Modern Perspectives of Inorganic Crystal Chemistry. NATO ASI Series C [382], Kluwer, 1992, 0793219540

• J.K.Burdett, From Bonds to Bands and Molecules to Solids, Progress in Solid State Chemistry 15 (1984) 173-255

• R.Hoffmann, How chemistry and physics meet in the solid state, Angew. Chem. Int. Ed. Engl. 26 (1987) 846-878

• S.Cottenier, Density Functional Theory and the Family of (L)APW-methods: a step-by-step introduction (2013)

Lectures, seminars, homework

1. Electrons in solids, chemical bonding, band theory.

2. Metods of ab-initio calculations. LDA, LAPW.

3. Localized electrons, electron structure of atoms and ions.

4. Electrostatic and quantum theory of crystals, Jahn-Teller effect.

5. Crystal symmetry, space groups.

6. X-ray diffraction, Rielveld refinement.

7. Classification of structures - symmetry, dimensionality, bonding type.

8. Stability criteria of crystal structure, energy of crystalline solids.

9. Close packed atomic and ionic arrangements, concept of ionic radius.

10. Crystal types of ionic compounds.

11. Crystal structure of metals and intermetallics.

12. Defects of crystal structure, crystallochemical equilibrium.

13. Solid solutions, mixed valence compounds.

14. Structural types of silicates, phosphates and other compounds.

1. Electrons in solids, chemical bonding, band theory.

2. Metods of ab-initio calculations. LDA, LAPW.

3. Localized electrons, electron structure of atoms and ions.

4. Electrostatic and quantum theory of crystals, Jahn-Teller effect.

5. Crystal symmetry, space groups.

6. X-ray diffraction, Rielveld refinement.

7. Classification of structures - symmetry, dimensionality, bonding type.

8. Stability criteria of crystal structure, energy of crystalline solids.

9. Close packed atomic and ionic arrangements, concept of ionic radius.

10. Crystal types of ionic compounds.

11. Crystal structure of metals and intermetallics.

12. Defects of crystal structure, crystallochemical equilibrium.

13. Solid solutions, mixed valence compounds.

14. Structural types of silicates, phosphates and other compounds.

D.Sedmidubský, K.Knížek, Crystal chemistry, UCT Prague, http://e-learning.vscht.cz/

K.Knížek, Crystal Chemistry, http://lom.fzu.cz/main/lom/krystalochemie/index.html