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The Use of PCs for AB Initio Structure Determination From Powder Diffraction Data

  • Michèle Louër (a1) and Daniel Louër (a1)


The determination ab initio of crystal structures from powder diffraction data has been the most striking advance of modern powder crystallography. It is a consequence of the major developments occurred in instrument resolution, powder pattern indexing and Fitting techniques, e.g. the problem of peak overlap resulting from the collapse of the three dimensional pattern into one dimensional powder diffraction data has been circumvented by the advent of the Rietveld method. A structure analysis starting from scratch involves successive stages from the collection of high quality powder diffraction data to the refinement of the atomic coordinates by the Rietveld method. Since the pioneering work by Werner and co-workers a number of crystal structures solved from powder diffraction data, collected with synchrotron and conventional sources have been reported. With the growing development of this important application of the powder method, integrated softwares for solving crystal structures are now of interest, and a number of programs are available for the analysis of the different stages of a structural study. These programs combine computer routines for the treatment of powder diffraction data and routines used in conventional structure determination from single crystal data. Most of these programs have been listed in the Powder Diffraction Program Information 1990 Program List. Owing to the efficiency of modern personal computers, solving a crystal structure ab initio from powder diffraction data can now be carried out with a desk computer.



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1. Cheetham, A.K., Chapter 15, in: “The Rietveld Method”, Young, R.A., ed., Oxford Univ. Press (1993).
2. J.-E., Berg and P.-E., Werner, Z Kristallogr. 145:310 (1977).
3. Attfield, J.P., A.W. Sleight and Cheetham, A.K., Nature 322:620 (1986).
4. McCusker, L.B., J. Appl. Cryst. 21:305 (1988).
5. Louër, D. and Louër, M., J. Solid State Chem. 68:292 (1987).
6. Louër, D., Louër, M. and Toubowl, M., J. Appl. Cryst. 25:617 (1992).
7. Bénard, P., Louër, M. and Louër, D., J. Solid State Chem. 94:27(1991).
8. McCusker, L.B., in: “Accuracy in Powder Diffraction II”, E. Prince & Stalick, J.K., ed., NIST Spec. Publ. 846, pp. 7579 (1992).
9. Smith, D.K. and S., Gorter, J. Appl. Cryst. 24:369 (1991).
10. International Centre for Diffraction Data, PDF database, Newtown Square, PA (U.S.).
11. R., Delhez, T.H. de, Keijser, Langford, J.I., D., Louër, Mittemeijer, E.J. and EJ., Sonneveld, Chapter 8, in:The Rietveld Method”, Young, R.A., ed., Oxford Univ. Press (1993).
12. Louër, D., Mater. Set. Forum 7982:17 (1991).
13. Louër, D., in “Accuracy in Powder Diffraction”, Prince, E. & Stalick, J.K., ed., NIST Spec. Publ. 846, pp. 92104 (1992).
14. International Centre for Diffraction Data, NIST CDF database, Newtown Square, PA (U.S.).
15. A., Le Bail, H., Duroy and Fourquet, J.L., Mater, lies. Bull. 23:447 (1988).
16. A., Boultif and D., Louër, J. Appl. Cryst. 24:987 (1991).
17. P.-E., Werner, L., Eriksson and M., Westdahl, J. Appl. Cryst. 18:367(1985).
18. Visser, J.W., J. Appl. Cryst. 2:89 (1969).
19. Mighell, A.D., Hubbard, C.R. and Stalick, J.K.. NBS*AIDS80: a Fortran Program/or Crystallographic Data Evaluation. Natl Bur. Stand. (U.S.). Tech, Note No. 1141. [NBS*AIDS83 is an expanded version of NBS*AIDS80.]
20. P.-E., Werner, Arkiv för Kemi 31:513 (1969).
21. J., Rodriguez-Carvajal, in:Collected Abstract of Powder Diffraction Meeting” (Toulouse, France), p. 127 (1990).
22. Sheldrick, G.M., in:Crystallographic Computing 3”, G.M, Sheldrick, C., Kriiger & R., Goddard, ed., Oxford Univ. Press, pp. 175189 (1985).
23. E., Egert and Sheldrick, G.M., Acta Cryst. A41:262 (1985).
24. G., Cascarano, L., Favia and C., Giacovazzo, J. Appl. Cryst. 25:310 (1992).
25. Wiles, D.B. and Young, R.A., J. Appl. Cryst. 14:149 (1981).
26. Hill, R.J. and L.M.D., Cranswick, J. Appl. Cryst., in press (1993).
27. S., Petit, G., Coquerel, G., Perez, D., Louër and M., Louër, Chem. Mater., in press (1993).

The Use of PCs for AB Initio Structure Determination From Powder Diffraction Data

  • Michèle Louër (a1) and Daniel Louër (a1)


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