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Hydrogenation induced structure and property changes in GdGa
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
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Number of Authors: 10
2016 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 239, 184-191 p.Article in journal (Refereed) Published
Abstract [en]

Hydrides GdGaH were obtained by exposing the Zintl phase GdGa with the CrB structure to a hydrogen atmosphere at pressures from 1.5 to 50 bar and temperatures from 50 to 500 degrees C. Structural analysis by powder X-ray diffraction suggests that conditions with hydrogen pressures in a range between 15 and 50 bar and temperatures below 500 degrees C afford a uniform hydride phase with the NdGaH1.66 structure (Cmcm, a=3.9867(7) angstrom, b=12.024(2) angstrom, c=4.1009(6) angstrom) which hosts H in two distinct positions, H1 and H2. H1 is coordinated in a tetrahedral fashion by Gd atoms, whereas H2 atoms are inserted between Ga atoms. The assignment of the NdGaH1.66 structure is corroborated by first principles DFT calculations. Modeling of phase and structure stability as a function of composition resulted in excellent agreement with experimental lattice parameters when x=1.66 and revealed the presence of five-atom moieties Ga-H2-Ga-H2-Ga in GdGaH1.66. From in situ powder X-ray diffraction using synchrotron radiation it was established that hydrogenation at temperatures above 200 degrees C affords a hydride with x approximate to 1.3, which is stable up to 500 degrees C, and that additional H absorption, yielding GdGaH1.66, takes place at lower temperatures. Consequently, GdGaH1.66 desorbs H above T=200 degrees C. Without the presence of hydrogen, hydrides GdGaHx decompose at temperatures above 300 degrees C into GdH2 and an unidentified Gd-Ga intermetallics. Thus the hydrogenation of GdGa is not reversible. From magnetic measurements the Curie Weiss constant and effective magnetic moment of GdGaH1.66 were obtained. The former indicates antiferromagnetic interactions, the latter attains a value of similar to 8 mu B which is typical for compounds containing Gd3+ ions.

Place, publisher, year, edition, pages
2016. Vol. 239, 184-191 p.
Keyword [en]
Metal hydrides, Zintl phases, in situ powder diffraction
National Category
Chemical Sciences
URN: urn:nbn:se:su:diva-131891DOI: 10.1016/j.jssc.2016.04.028ISI: 000377422000027OAI: diva2:946166
Available from: 2016-07-04 Created: 2016-07-04 Last updated: 2016-07-04Bibliographically approved

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Nedumkandathil, RejiHäussermann, Ulrich
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Department of Materials and Environmental Chemistry (MMK)
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