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  Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies

Bernert, T., Krech, D., Kockelmann, W., Felderhoff, M., Frankcombe, T. J., & Weidenthaler, C. (2015). Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies. European Journal of Inorganic Chemistry, 2015(33), 5545-5550. doi:10.1002/ejic.201500841.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-24F3-C Version Permalink: http://hdl.handle.net/21.11116/0000-0007-5D63-2
Genre: Journal Article

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 Creators:
Bernert, Thomas1, Author              
Krech, Daniel2, Author              
Kockelmann, Winfried3, Author
Felderhoff, Michael2, Author              
Frankcombe, Terry J.4, 5, Author
Weidenthaler, Claudia1, Author              
Affiliations:
1Research Group Weidenthaler, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1950291              
2Research Department Schüth, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445589              
3Rutherford Appleton Laboratory, Harwell Oxford, Didcot, OX11 0QX, United Kingdom, ou_persistent22              
4Research School of Chemistry, The Australian National University, Sullivans Creek Road, Canberra ACT 2601 Australia, ou_persistent22              
5School of Physical, Environmental and Mathematic Sciences, The University of New South Wales Canberra ACT 2600, Australia, ou_persistent22              

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Free keywords: Structure elucidation; Neutron diffraction; Aluminium; Hydrides
 Abstract: The crystal structures of orthorhombic and tetragonal CsAlD4 were refined from time-of-flight neutron powder diffraction data starting from atomic positions predicted from DFT calculations. The earlier proposed crystal structure of orthorhombic CsAlH4 is confirmed. For tetragonal CsAlH4, DFT calculations predicted a crystal structure in /41/amd as potential minimum structure, while from neutron diffraction studies of CsAlD4 best refinement is obtained for a disordered structure in the space group /41/a, with a = 5.67231(9) Å, c = 14.2823(5) Å. While the caesium atoms are located on the Wyckoff position 4b and aluminium at Wyckoff position 4a, there are two distinct deuterium positions at the Wyckoff position 16f with occupancies of 50 % each. From this structure, the previously reported phase transition between the orthorhombic and tetragonal polymorphs could be explained.

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Language(s): eng - English
 Dates: 2015-07-282015-10-292015-11-01
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/ejic.201500841
 Degree: -

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Title: European Journal of Inorganic Chemistry
  Abbreviation : Eur. J. Inorg. Chem.
Source Genre: Journal
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Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 2015 (33) Sequence Number: - Start / End Page: 5545 - 5550 Identifier: ISSN: 1434-1948
CoNE: https://pure.mpg.de/cone/journals/resource/954926953810_1