Ab initio Crystal Structure Determination
with Powder Diffraction Data

 Theory and hands-on short course (February 15-18, 2005)

Copyright XRD.US

Advanced Powder Diffraction Courses


Downloadable course information materials and registration forms



MS Word

Ab initio Syllabus.doc


Ab initio Syllabus.pdf
Program Ab initio Program.doc Ab initio Program.pdf
Application Form Ab initio Application.doc Ab initio Application.pdf



XRD.US is offering this theory and hands-on short course  February 15 to 18, 2005 at New York City, USA. The course will take 4 consecutive days and has been divided into two specific sections: Theory and Practice.


Course objective:


Crystal structure determination from powder diffraction data is not a straightforward process because of the accuracy in integrated intensity that is due to the peaks overlapping, preferred orientation and other factors. The course objective is to give a crystallographic and mathematical background of "common" ab initio approaches  and hands-on knowledge with modern data reduction and structure solution and refinement software packages for academia, government and industry professionals. 


When ab initio structure determination is applied?


It is needed when a newly synthesized compound or a mineral is available only as a fine powder, and there are no single crystals suitable for single crystal diffraction experiment as well as there is no isostructural compound for the Rietveld refinement. The structural information, such as unit cell, space group, coordinates of atoms is important for many reasons, such as its use for phase quantification etc. It may be possible to solve the structure using just powder data by so called ab initio methods.


What is involved?

  1. Collection of high quality powder diffraction data

  2. Indexing of powder pattern to determine unit cell parameters, space group symmetry

  3. Extraction of the structure factors amplitudes |Fhkl|

  4. Structure determination by Direct or Patterson methods

  5. Structure refinement by Rietveld method

Steps 1.-5. has to be performed in sequential manner, and this process requires many different computational methods, guesswork, and skills. This course intend to provide necessary theoretical background, skills, tricks and tips necessary to solve structures from powder diffraction data.


What is the prerequisites for this course?

  1. Desire to learn

  2. Some basics of crystallography

  3. Basics of powder diffraction

  4. Previous experience with computer calculations a bit harder than MS Excel

  5. Familiarity with crystal structures complicated than NaCl structure

Where else, except this course, you can learn this method?


Another course (online) is offered by Dr. Armel Le Bail and associates. Check out this link http://sdpd.univ-lemans.fr/course/


Course fee:


 Academic and Government: $2000, Industry: $3000, which includes all course notes and CD and use of computers; breakfast and lunch on days 1-4 and course dinner on day 3. Travel and accommodation are responsibility of the participants




Places may be reserved by submission of the application form and payment of the course fee by February 1, 2005.





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