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Crystal Structure Visualizations in Three Dimensions with Database Support

Published online by Cambridge University Press:  26 February 2011

Peter Moeck,
O. Čertík,
G. Upreti,
W. Garrick and
P. Fraundorf
Peter Moeck
Affiliation:
pmoeck@pdx.edu, Portland State University, 1719 SW 10th Avenue, Science Building 2, room 404, Portland, Oregon, 97201, United States
O. Čertík
Affiliation:
Department of Physics, Portland State University, P.O. Box 751, Portland, OR 97207-0751, pmoeck@pdx.edu
G. Upreti
Affiliation:
Faculty of Mathematics and Physics, Charles University of Prague, Ke Karlovu 3, 121 16 Praha, The Czech Republic
W. Garrick
Affiliation:
Academic & Research Computing for Instruction and Research Services and the Office of Information Technology, Portland State University, Portland, OR 97201
P. Fraundorf
Affiliation:
Department of Physics and Astronomy and Center for Molecular Electronics, University of Missouri at St. Louis, MO 53121
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Abstract

Crystallographic databases for inorganic materials that are freely accessible over the internet are reviewed. The Nano-Crystallography Database project is described. Instructions are given on how to visualize in three dimensions the atomic arrangements of the several thousand entries of the Crystallography Open Database.

Keywords

crystallographic structurechemical compositionsimulation

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 909: Symposium PP – Forum on Materials Science Education , 2005, 0909-PP03-05
Copyright
Copyright © Materials Research Society 2006

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References

[1] Schaffer, J.P., et al. , The Science and Design of Engineering Materials, WBC/McGraw-Hill, Boston, 1999 Google Scholar
[2] Hibbard, M.J., Mineralogy: A Geologist's Point of View, McGraw-Hill, Boston, 2002 Google Scholar
[3] http://database.iem.ac.ru/mincryst/ Google Scholar
[4] http://Jmol.sourceforge.net Google Scholar
[5] http://cst-www.nrl.navy.mil/lattice/index.html Google Scholar
[6] http://www.reciprocalnet.org/ Google Scholar
[7] Brown, I.D. and McMahon, B., CIF: the computer language of crystallography, Acta Cryst. B 58 (2002) 317–324 Google Scholar
[8] http://checkcif.iucr.org/ Google Scholar
[9] Downs, R.T. and Hall-Wallace, M., The American Mineralogist crystal structure database, American Mineralogist 88 (2003) 247–250 Google Scholar
[10] http://rruff.geo.arizona.edu/AMS/amcsd.php Google Scholar
[11] http://rruff.geo.arizona.edu/AMS/extra.php Google Scholar
[12] Allen, F.H., The Cambridge Structural Database: a quarter of a million crystal structures and rising, Acta Cryst. B 58 (2002) 380–388 Google Scholar
[13] Le Bail, A., COD (Crystallography Open Database), Newsletter No. 29, June 2003, 39–40, The International Union for Crystallography's Commission on Powder Diffraction, ISSN 1591-9552, see also Chateigner, D., Chen, X., Ciriotti, M., Cranswick, L.M.D., Downs, R.T., Le Bail, A., Lutterotti, L., Yokochi, A.F.T., COD (Crystallography Open Database) and PCOD (Predicted), Book of Abstracts, XX Congress of the International Union of Crystallography, Florence, (Italy), August 23-31, 2005, http://www.iucr2005.it/pdf/17.pdf Google Scholar
[14] http://www.crystallography.net Google Scholar
[15] http://www.nanocrystallography.research.pdx.edu Google Scholar
[16] Boldyrew, A.K. and Doliwo-Dobrowolsky, W.W., Bestimmungstabellen für Kristalle (πρεπεπρτεπβ κρπωταπποβ), Vol. I, Part 1, Einleitung, Tetragyrische Syngonie;Google Scholar
oliwo-Dobrowolsky, W.W. and Preobraschensky, G.P., Vol. I, Part 2, Trigyrische and Hexagyrische Syngonien allgemeine Ergänzungen zu den mittleren Syngonien, Zentrales Wissenschaftlichers Institute der Geologie und Schürfung, Leningrad and Moscow, 1937 and 1939 (in Russian and German)Google Scholar
[17] Wyckoff, R.W.G., The Structure of Crystals, 2nd edition & Supplement for 1930-1934 to the 2nd edition, American Chemical Society Monograph Series 19 & 19a, Reinhold Publishing, 1931 & 1935 Google Scholar
[18] http://www.nanocrystal.research.pdx.edu/cod Google Scholar
[19] http://www.java.com/en/download/index.jsp Google Scholar
[20] Fraundorf, P., Qin, W., Moeck, P., and Mandell, E., Making sense of nanocrystal fringes, arXiv:cond-mat/0212281 v2 (2005), J. Appl. Phys., accepted Google Scholar
[21] Moeck, P., Qin, W., and Fraundorf, P., Towards 3D image-based nanocrystallography by means of transmission electron goniometry, Mat. Res. Soc. Symp. Proc. Vol. 839 (2005) P4.3.1–P4.3.6Google Scholar
[22] Moeck, P., Seipel, B., Qin, W., Mandell, E., and Fraundorf, P., Fringe fingerprinting and transmission electron goniometry, supporting image-based nanocrystallography in two and three dimensions, Proc. 9th World Multi-Congress on Systemics, Cybernetics and Informatics, Vol. IX, 249–254, July 10-13, 2005, Orlando, Florida Google Scholar
[23] Courtesy of Wu, Dr. Dedong, AstraZeneca Pharmaceuticals LP, 1800 Concord Pike, Wilmington, DE 19850 Google Scholar
[24] http://www.ccdc.cam.ac.uk/free_services/encifer/ Google Scholar