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Journal
2011 | 9 | 3 | 674-689
Article title

Symmetry analysis of the behavior of the family R6M23 compounds upon hydrogenation

Content
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EN
Abstracts
EN
Symmetry analysis was applied in this work to discuss the behavior of the family R6M23 compounds upon hydrogenation (deuteration), where different structural transformations and magnetic properties, depending on the type of R and M atoms and hydrogen (deuterium) concentrations, have been found. The crystallographic structure of these compounds is described by the Fm3m space group and contain 116 atoms per unit cell occupying the positions 24e(R), 4b, 24d, 32f1 and 32f2(M). Additionally in the elementary cell, there could be up to 100 atoms of hydrogen (or deuterium) occupying the interstitial positions 4a, 32f3, 96j1 and 96k1. The symmetry analysis in the frame of the theory of space groups and their representation gives the opportunity to find all possible transformations from high symmetry parent structure to the structures with symmetry belonging to one of its subgroups. For a given transformation it indicates possible displacements of atoms from initial positions in the parent structure, ordering of hydrogen over interstitial sites and also ordering of magnetic moments, described by the smallest possible number of free parameters. The analysis was carried out by means of the MODY computer program for vectors k = (0; 0; 0) and k = (0; 0; 1) describing the changes of translational symmetry and all positions occupied by the R, M and D atoms.
Publisher

Journal
Year
Volume
9
Issue
3
Pages
674-689
Physical description
Dates
published
1 - 6 - 2011
online
26 - 2 - 2011
Contributors
  • Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, al. Mickiewicza 30, 30-059, Cracow, Poland, kuna.agnieszka@gmail.com
  • Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, al. Mickiewicza 30, 30-059, Cracow, Poland, sikora@novell.ftj.agh.edu.pl
References
  • [1] E. Burzo et al., In: H.P. Wijn (Ed.), Magnetic Properties of Metals: Compounds Between Rare Earth Elements and 3d, 4d or 5d Elements, New Series III/19d2 (Landolt-Börnstein, 1990) 223
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  • [4] K. Hardman-Rhyne et al., J. Less-Common Met. 96, 201 (1984) http://dx.doi.org/10.1016/0022-5088(84)90196-6[Crossref]
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  • [6] Yu. A. Izyumov, V.N. Syromyatnikov, In: Yu. A. Izyumov, V.N. Syromyatnikov (Eds.), Phase Transitions and Crystal Symmetry (Kluwer Academic Publishers, Dordrecht, 1990) 19 http://dx.doi.org/10.1007/978-94-009-1920-4_2[Crossref]
  • [7] W. Sikora, F. Białas, L. Pytlik, J. Appl. Crystallogr. 37, 1015 (2004) http://dx.doi.org/10.1107/S0021889804021193[Crossref]
  • [8] G.T. Rado, H. Suhl, In: E.F. Bertaut (Ed.), Treatise on Magnetism, vol. 3 (Academic Press, New York, 1963) Chapter 4
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  • [10] J. Malinowski, PhD thesis, AGH University of Science and Technology (Cracow, Poland, 2007)
  • [11] O.V. Kovalev, Representations of the Crystallographic Space Groups (Gordon & Breach, London, 1993)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-010-0062-4
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