Completion of Crystal Structure with Polyhedral Coordination: A New Procedure


Article Preview

The ab-initio crystal structure solution via powder diffraction data is often uncomplete. A recent procedure POLPO [1] aims at completing a partial structure model provided by Direct Methods by exploiting the prior information on the polyhedral coordination of the located atoms (tetrahedral or octahedral) and their connectivity has been developed. The POLPO procedure requires that all the cations are correctly labelled and rightly located. This condition does not always occur, particularly when the data quality is poor. A new method is described which is able to locate missing cations and surrounding anions when the cation coordination is tetrahedral or octahedral.



Materials Science Forum (Volumes 443-444)

Edited by:

Yvonne Andersson, Eric J. Mittemeijer and Udo Welzel




A. Altomare et al., "Completion of Crystal Structure with Polyhedral Coordination: A New Procedure", Materials Science Forum, Vols. 443-444, pp. 23-26, 2004

Online since:

January 2004




[1] A. Altomare, C. Giacovazzo, A. Gagliardi, A.G.G. Moliterni and R. Rizzi, J. Appl. Cryst. 33, (2000), 1305-1310.

[2] G. S. Pawley, J. Appl. Cryst. (1981). 14, 357-361.

[3] C. Baerlocher, The X-ray Rietveld System. Zürich: (1982). Inst. für Kristal. und Petrographie.

[4] J. Rodriguez-Carvajal, Abstracts of the Satellite Meeting on Powder Diffraction of the XV Congress of the IUCR, (1990). p.127, July 1990, Toulouse, France.

[5] I. Jansen, R. Peschar, & H. Schenk, J. Appl. Cryst. 25, (1992), 231-236.

[6] D. S. Sivia, & W. I. F. David, Acta Cryst. A50, (1994). 703-714.

[7] A. Altomare, M. C. Burla, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, & P. Polidori, J. Appl. Cryst. 28, (1995). 842-846.

DOI: 10.1107/s0021889895005619

[8] T. Wessels, Ch. Baerlocher, L. B. McCusker, and E. J. Creyghton, J. Am. Chem. Soc. 121, (1999). 6242-6247.

[9] S. Arnott, & A. J. Wonacott,. Polymer. 7, (1966)157-166.

[10] Y. G. Andreev, G. S. MacGlashan, & P. G. Bruce Phys. Rev. B55, (1997). 12011-12017.

[11] C. Giacovazzo, H. L. Monaco, D. Viterbo, F. Scordari, G. Gilli, G. Canotti & M. Catti, Fundamentals of Crystallography (1992), Oxford University Press.

DOI: 10.1093/acprof:oso/9780199573653.001.0001

Fetching data from Crossref.
This may take some time to load.