SubjectsSubjects(version: 950)
Course, academic year 2023/2024
Crystal Structure Analysis from X-ray Powder Diffraction - P108005
Title: RTG strukturní analýza prášku
Guaranteed by: Department of Solid State Chemistry (108)
Faculty: Faculty of Chemical Technology
Actual: from 2022
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:2/0, other [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
For type: doctoral
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Rohlíček Jan Ing. Ph.D.
Annotation -
Last update: Fialová Jana (24.04.2020)
The aim of the course is to teach students how to solve crystal structure from powder diffraction data. The theory will students apply on several examples, hence, they will learn the method.
Aim of the course -
Last update: Fialová Jana (24.04.2020)

Students will be able to solve crystal structures from powder diffraction data. They will understand to the theory of each step of the method.

Literature -
Last update: Fialová Jana (24.04.2020)

R: Kratochvíl B., Chemie a fyzika pevných látek I, VŠCHT Praha, 1994, 8070801964

A: David W.I.F, Shankland K., McCusker L.B., Baerlocher Ch., Structure Determination from Powder Diffraction Data, Oxford University Press, 2002.

Syllabus -
Last update: Fialová Jana (24.04.2020)

1.powder diffraction - general theory


3.whole powder pattern profile fitting

4.crystal structure determination methods

5.Rietveld refinement

6.exercising - indexation

7.exercising - model building

8.exercising - Le Bail method

9.exercising - crystal structure determination

10.exercising - crystal structure determination

11.exercising - Rietveld refinement

12.exercising - Rietveld refinement

Course completion requirements -
Last update: Fialová Jana (24.04.2020)

Presentation of some interesting topic

a. Alternative approach to crystal structure determination from powders

b. The most complex crystal structure which was solved from powder data

c. Crystallographic trouble I

d. Crystallographic trouble II

e. Other topics