Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data

Mbark Ait Mouha; Dounia Tlamsamani; Khalid Yamni

doi:doi:10.11648/j.ijmsa.20211002.11

| Peer-Reviewed

Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data

Mbark Ait Mouha, Dounia Tlamsamani, Khalid Yamni

Published in International Journal of Materials Science and Applications (Volume 10, Issue 2)

Received: 22 February 2021 Accepted: 10 March 2021 Published: 1 April 2021

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

Abstract

It is a relatively easy task to the solution of the so-called phase problem in crystallography, by applying ab initio phasing methods for the efficiency of structure solution from single-crystal data. Their effective application to powder x-ray diffraction data is still a real challenge unless the size of the structure is moderate. The percentage of principal success hinges on a number of factors; included are the quality of the experimental pattern, the success of the pattern-decomposition programs, the quality of the extracted structure-factor from the experimental pattern via the Le Bail or Pawley methods, the normalization of structure-factor process, the experimental resolution and the straightforward of the phasing process. This paper aims at providing an overall overview of the reciprocal space RS methods (ab initio phasing methods of crystal structure) as well as the direct methods, Patterson function and maximum entropy methods. This paper will also describe the factors affecting phasing by reciprocal space methods and the limitation of reciprocal space methods. Those are available for carry out the structure solution, in order to provide a clear theoretical account, experimental practice and computing approaches regarding and describe an outline of the solution process of phase problem by powder X-ray diffraction, leads to the best structure solution using practical examples.

Published in	International Journal of Materials Science and Applications (Volume 10, Issue 2)
DOI	10.11648/j.ijmsa.20211002.11
Page(s)	25-29
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2021. Published by Science Publishing Group

Keywords

Powder Data, Data Quality, Reciprocal Space, Structure Solution, Ab initio Phasing Methods, Pattern Decomposition, Structure Factor

References

[1]	J. W. Visser, J. Appl. Crystallogr., 1969, 2, 89.
[2]	P. -E. Werner, L. Eriksson and M. Westdahl, J. Appl. Crystallogr., 1985, 18, 367.
[3]	A. Boultif and D. Loue¨r, J. Appl. Crystallogr., 1991, 24, 987.
[4]	Altomare, A., Cuocci, C., Giacovazzo, C., Moliterni, A., Rizzi, R. (2009). Acta Cryst. A65, 183189.
[5]	Rietveld, H. M. (1969). J. Appl. Cryst. 2, 65–71.
[6]	A. Le Bail, H. Duroy and J. L. Fourquet, Mater. Res. Bull., 1988, 23, 447.
[7]	G. S. Pawley, J. Appl. Crystallogr., 1981, 14, 357.
[8]	Giacovazzo, C. (1998). IUCr /Oxford University Press, Oxford.
[9]	Patterson, A. L. (1934). Phys. Rev. 46, 372–376.
[10]	Bricogne, G. (1991). ActaCryst. A47, 803–829.
[11]	Altomare A. Cuocci C. Moliterni A. and Rizzi R. (2019) International Tables for Crystallography Vol. H, Chapter 4. 2, pp. 395–413.
[12]	Wilson A. J. C. (1942). London, Nature, 150, 151–152.
[13]	Giacovazzo, C. (1977). ActaCryst. A33, 933–944.
[14]	Giacovazzo, C. (1980). ActaCryst. A36, 362–372.
[15]	Giacovazzo, C. (2001). International Tables for Crystallography, Volume B, pp. 210–234. Dordrecht: IUCr/Kluwer Academic Publishers.
[16]	Giacovazzo, C. (2013). Phasing in Crystallography: A Modern Perspective. Oxford: IUCr/ Oxford University Press.
[17]	CochranW. Acta Cryst 1955; 8: 473–8.
[18]	Cascarano, G., Giacovazzo, C., Camalli, M., Spagna, R., Burla, M. C., Nunzi, A. &Polidori, G. (1984). ActaCryst. A40, 278–283
[19]	Karle, J., Hauptman, H. A. (1956). Acta Cryst. 9, 635–651.
[20]	Altomare, A., Cuocci, C., Giacovazzo, C., Moliterni, A. &Rizzi, R. (2011a). J. Appl. Cryst. 44, 448–453.
[21]	Altomare, A., Caliandro, R., Giacovazzo, C., Moliterni, A. G. G., Rizzi, R. (2003). J. Appl. Cryst. 36, 230-238.
[22]	Altomare, A., Caliandro, R., Cuocci, C., daSilva, I., Giacovazzo, C., Moliterni, A. G. G. &Rizzi, R. (2004). J. Appl. Cryst. 37, 204–209.
[23]	Harker, D. (1936). J. Chem. Phys. 4, 381–390.
[24]	Estermann, M. A. & David, W. I. F. (2002). Structure Determination from Powder Diffraction Data, pp. 202–218. Oxford University Press.
[25]	Burla, M. C., Caliandro, R., Carrozzini, B., Cascarano, G. L., DeCaro, L., Giacovazzo, C., Polidori, G. &Siliqi, D. (2007). J. Appl. Cryst. 40, 834–840.
[26]	David, W. I. F. (1987). J. Appl. Cryst. 20, 316–319.
[27]	Estermann, M. A., McCusker, L. B. &Baerlocher, C. (1992). J. Appl. Cryst. 25, 539–543.
[28]	Gilmore, C. J. (1996). ActaCryst. A52, 561–589.
[29]	Gilmore, C. J., Henderson, K. &Bricogne, G. (1991). ActaCryst. A47, 830–841.
[30]	Magdysyuk, O. V. van Smaalen S. and Dinnebier R. E. (2019). International Tables for Crystallography Vol. H, Chapter 4. 8, pp. 473–488.
[31]	AIT Mouha M. et al 2020 IOP Conf. Ser.: Mater. Sci. Eng. 783012005.
[32]	Altomare, A., Cuocci, C., Giacovazzo, C., Moliterni, A., Rizzi, R., Corriero, N., Falcicchio, A. (2013). J. Appl. Cryst., 46, 1231-1235.
[33]	Altomare, A., Camalli, M., Cuocci, C., Giacovazzo, C., Moliterni, A. &Rizzi, R. (2009). J. Appl. Cryst. 42, 1197–1202.
[34]	Florence AJ, Shankl and N, Shankl and K et al. J. Appl. Cryst. 2005; 38: 249–59.
[35]	Caliandro, R., Carrozzini, B., Cascarano, G. L., DeCaro, L., Giacovazzo, C. &Siliqi, D. 2005a. ActaCryst. D61, 1080–87.
[36]	Cernik, R. J., Cheetham, A. K., Prout, C. K., Watkin, D. J., Wilkinson, A. P., Willis, B. T. M. (1991). J. Appl. Cryst. 24, 222-226.

Cite This Article

Plain Text BibTeX RIS

APA Style

Mbark Ait Mouha, Dounia Tlamsamani, Khalid Yamni. (2021). Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data. International Journal of Materials Science and Applications, 10(2), 25-29. https://doi.org/10.11648/j.ijmsa.20211002.11

Copy | Download

ACS Style

Mbark Ait Mouha; Dounia Tlamsamani; Khalid Yamni. Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data. Int. J. Mater. Sci. Appl. 2021, 10(2), 25-29. doi: 10.11648/j.ijmsa.20211002.11

Copy | Download

AMA Style

Mbark Ait Mouha, Dounia Tlamsamani, Khalid Yamni. Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data. Int J Mater Sci Appl. 2021;10(2):25-29. doi: 10.11648/j.ijmsa.20211002.11

Copy | Download

@article{10.11648/j.ijmsa.20211002.11,
  author = {Mbark Ait Mouha and Dounia Tlamsamani and Khalid Yamni},
  title = {Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data},
  journal = {International Journal of Materials Science and Applications},
  volume = {10},
  number = {2},
  pages = {25-29},
  doi = {10.11648/j.ijmsa.20211002.11},
  url = {https://doi.org/10.11648/j.ijmsa.20211002.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20211002.11},
  abstract = {It is a relatively easy task to the solution of the so-called phase problem in crystallography, by applying ab initio phasing methods for the efficiency of structure solution from single-crystal data. Their effective application to powder x-ray diffraction data is still a real challenge unless the size of the structure is moderate. The percentage of principal success hinges on a number of factors; included are the quality of the experimental pattern, the success of the pattern-decomposition programs, the quality of the extracted structure-factor from the experimental pattern via the Le Bail or Pawley methods, the normalization of structure-factor process, the experimental resolution and the straightforward of the phasing process. This paper aims at providing an overall overview of the reciprocal space RS methods (ab initio phasing methods of crystal structure) as well as the direct methods, Patterson function and maximum entropy methods. This paper will also describe the factors affecting phasing by reciprocal space methods and the limitation of reciprocal space methods. Those are available for carry out the structure solution, in order to provide a clear theoretical account, experimental practice and computing approaches regarding and describe an outline of the solution process of phase problem by powder X-ray diffraction, leads to the best structure solution using practical examples.},
 year = {2021}
}

Copy | Download

TY  - JOUR
T1  - Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data
AU  - Mbark Ait Mouha
AU  - Dounia Tlamsamani
AU  - Khalid Yamni
Y1  - 2021/04/01
PY  - 2021
N1  - https://doi.org/10.11648/j.ijmsa.20211002.11
DO  - 10.11648/j.ijmsa.20211002.11
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 25
EP  - 29
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20211002.11
AB  - It is a relatively easy task to the solution of the so-called phase problem in crystallography, by applying ab initio phasing methods for the efficiency of structure solution from single-crystal data. Their effective application to powder x-ray diffraction data is still a real challenge unless the size of the structure is moderate. The percentage of principal success hinges on a number of factors; included are the quality of the experimental pattern, the success of the pattern-decomposition programs, the quality of the extracted structure-factor from the experimental pattern via the Le Bail or Pawley methods, the normalization of structure-factor process, the experimental resolution and the straightforward of the phasing process. This paper aims at providing an overall overview of the reciprocal space RS methods (ab initio phasing methods of crystal structure) as well as the direct methods, Patterson function and maximum entropy methods. This paper will also describe the factors affecting phasing by reciprocal space methods and the limitation of reciprocal space methods. Those are available for carry out the structure solution, in order to provide a clear theoretical account, experimental practice and computing approaches regarding and describe an outline of the solution process of phase problem by powder X-ray diffraction, leads to the best structure solution using practical examples.
VL  - 10
IS  - 2
ER  -

Copy | Download

Author Information

Mbark Ait Mouha

Department of Chemistry, Faculty of Sciences, Moulay Ismail University, Meknes, Morocco
Dounia Tlamsamani

Department of Chemistry, Faculty of Sciences, Moulay Ismail University, Meknes, Morocco
Khalid Yamni

Department of Chemistry, Faculty of Sciences, Moulay Ismail University, Meknes, Morocco

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

Mbark Ait Mouha, Dounia Tlamsamani, Khalid Yamni. (2021). Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data. International Journal of Materials Science and Applications, 10(2), 25-29. https://doi.org/10.11648/j.ijmsa.20211002.11

Copy | Download

ACS Style

Mbark Ait Mouha; Dounia Tlamsamani; Khalid Yamni. Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data. Int. J. Mater. Sci. Appl. 2021, 10(2), 25-29. doi: 10.11648/j.ijmsa.20211002.11

Copy | Download

AMA Style

Mbark Ait Mouha, Dounia Tlamsamani, Khalid Yamni. Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data. Int J Mater Sci Appl. 2021;10(2):25-29. doi: 10.11648/j.ijmsa.20211002.11

Copy | Download

@article{10.11648/j.ijmsa.20211002.11,
  author = {Mbark Ait Mouha and Dounia Tlamsamani and Khalid Yamni},
  title = {Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data},
  journal = {International Journal of Materials Science and Applications},
  volume = {10},
  number = {2},
  pages = {25-29},
  doi = {10.11648/j.ijmsa.20211002.11},
  url = {https://doi.org/10.11648/j.ijmsa.20211002.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20211002.11},
  abstract = {It is a relatively easy task to the solution of the so-called phase problem in crystallography, by applying ab initio phasing methods for the efficiency of structure solution from single-crystal data. Their effective application to powder x-ray diffraction data is still a real challenge unless the size of the structure is moderate. The percentage of principal success hinges on a number of factors; included are the quality of the experimental pattern, the success of the pattern-decomposition programs, the quality of the extracted structure-factor from the experimental pattern via the Le Bail or Pawley methods, the normalization of structure-factor process, the experimental resolution and the straightforward of the phasing process. This paper aims at providing an overall overview of the reciprocal space RS methods (ab initio phasing methods of crystal structure) as well as the direct methods, Patterson function and maximum entropy methods. This paper will also describe the factors affecting phasing by reciprocal space methods and the limitation of reciprocal space methods. Those are available for carry out the structure solution, in order to provide a clear theoretical account, experimental practice and computing approaches regarding and describe an outline of the solution process of phase problem by powder X-ray diffraction, leads to the best structure solution using practical examples.},
 year = {2021}
}

Copy | Download

TY  - JOUR
T1  - Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data
AU  - Mbark Ait Mouha
AU  - Dounia Tlamsamani
AU  - Khalid Yamni
Y1  - 2021/04/01
PY  - 2021
N1  - https://doi.org/10.11648/j.ijmsa.20211002.11
DO  - 10.11648/j.ijmsa.20211002.11
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 25
EP  - 29
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20211002.11
AB  - It is a relatively easy task to the solution of the so-called phase problem in crystallography, by applying ab initio phasing methods for the efficiency of structure solution from single-crystal data. Their effective application to powder x-ray diffraction data is still a real challenge unless the size of the structure is moderate. The percentage of principal success hinges on a number of factors; included are the quality of the experimental pattern, the success of the pattern-decomposition programs, the quality of the extracted structure-factor from the experimental pattern via the Le Bail or Pawley methods, the normalization of structure-factor process, the experimental resolution and the straightforward of the phasing process. This paper aims at providing an overall overview of the reciprocal space RS methods (ab initio phasing methods of crystal structure) as well as the direct methods, Patterson function and maximum entropy methods. This paper will also describe the factors affecting phasing by reciprocal space methods and the limitation of reciprocal space methods. Those are available for carry out the structure solution, in order to provide a clear theoretical account, experimental practice and computing approaches regarding and describe an outline of the solution process of phase problem by powder X-ray diffraction, leads to the best structure solution using practical examples.
VL  - 10
IS  - 2
ER  -

Copy | Download