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  The incommensurate crystal structure of the Pd5b1-z phase; B ordering driven by elastic interaction between B atoms

Leineweber, A., Berger, T., Udyansky, A., Bugaev, V. N., & Duppel, V. (2014). The incommensurate crystal structure of the Pd5b1-z phase; B ordering driven by elastic interaction between B atoms. Zeitschrift für Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials, 229(5), 353-367. doi:10.1515/zkri-2013-1710.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-B50C-9 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-B520-A
Genre: Journal Article

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 Creators:
Leineweber, Andreas1, Author              
Berger, Tilmann1, Author              
Udyansky, Alexander2, 3, Author              
Bugaev, Volodymyr N.3, 4, Author              
Duppel, Viola5, Author              
Affiliations:
1Dept. Phase Transformations; Thermodynamics and Kinetics, Max Planck Institute for Intelligent Systems, Max Planck Society, ou_1497644              
2Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863338              
3Dept. Metastable and Low-Dimensional Materials, Max Planck Institute for Intelligent Systems, Max Planck Society, ou_1497645              
4Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany, ou_persistent13              
5Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany, ou_persistent:13              

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Free keywords: Aperiodicity; Electron diffraction; Neutron diffraction; Palladium-boron alloys; Powder diffraction structure analysis; Superstructures
 Abstract: The atomic structure of the incommensurate Pd5B1-z phase has been analysed in detail by selected area electron diffraction and neutron-powder diffraction. That structure is based on a close-packed cubic arrangement of Pd atoms with the B atoms occupying the octahedral sites in a long-range ordered fashion. The ordering pattern of B is an incommensurately modulated one with a modulation vector of a length which changes with the B content (similar to PdB0.18-0.19) to adapt the ordering pattern continuously to the actual composition. The structure can be conceived to be constituted from "isolated" BPd6 units (also occurring in the previously reported Pd6B phase) and edge-sharing B2Pd10 octahedra units, which occur in a ratio reflecting the actual B content. As predicted on the basis of elastic interactions between B atoms, nearest neighbour B-B pairs occur (the B2Pd10 double octahedra units) in the structure of the Pd5B1-z phase, whereas occurrence of second-nearest neighbour B-B pairs is avoided. For the ideal composition Pd5B the crystal structure of the Pd5B1-z, phase corresponds to that of monoclinic UCl5 with U playing the role of B and Cl that of Pd.

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Language(s): eng - English
 Dates: 2014-05
 Publication Status: Published in print
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000336951100002
DOI: 10.1515/zkri-2013-1710
 Degree: -

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Title: Zeitschrift für Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials
  Other : Z. Kristallogr.
Source Genre: Journal
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Publ. Info: München : Oldenbourg Wissenschaftsverlag
Pages: - Volume / Issue: 229 (5) Sequence Number: - Start / End Page: 353 - 367 Identifier: ISSN: 0044-2968
CoNE: /journals/resource/110978984076855_1