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The crystal structure of ZrCr2D≈4 at 50 K ≤ T ≤ 200 K

  • Holger Kohlmann EMAIL logo
Published/Copyright: October 13, 2020
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 75 Issue 11

Abstract

Many Laves phases take up considerable amounts of hydrogen to form metallic Laves phase hydrides. They frequently undergo phase transitions driven by ordering phenomena for the hydrogen atom distribution. The cubic Laves phase ZrCr2 takes up hydrogen to form a hydride with almost four hydrogen atoms per formula unit, which undergoes a phase transition to a monoclinic modification at a critical temperature Tc = 250.2 K. Its crystal structure was refined based on neutron powder diffraction data on the deuteride (ZrCr2D3.8 type [T = 1.6 K, C2/c]) at four temperatures in the range 50 K ≤ T ≤ 200 K. The monoclinic low-temperature modification features a strongly distorted square anti-prism ZrD8 and three CrD4 polyhedra with almost fully occupied deuterium sites in saddle-like, distorted tetrahedral and planar configurations. Zr–D distances are in the range 201.4(7) pm ≤ d(Zr–D) ≤ 208.5(8) pm and Cr–D distances in the range 172.9(7) pm ≤ d(Cr–D) ≤ 182.4(8) pm.

Keywords: hydrogen storage; Laves phases; metal hydrides; neutron diffraction; order-disorder transitions

Dedicated to: Professor Robert Glaum on the occasion of his 60th birthday.

Corresponding author: Holger Kohlmann, Institut für Anorganische Chemie, Leipzig University, Johannisallee 29, 04103 Leipzig, Germany, E-mail:

Acknowledgments

We acknowledge the Institut-Laue Langevin for provision of beamtime at the powder diffractometer D1A and Dr. François Fauth for help with the diffraction experiment.

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2020-08-27
Accepted: 2020-09-18
Published Online: 2020-10-13
Published in Print: 2020-11-26

© 2020 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

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  2. In this issue
  3. Editorial
  4. Robert Glaum zum 60. Geburtstag gewidmet
  5. Research Articles
  6. Structural transition and antiferromagnetic ordering in the solid solution CePd1−xAuxAl (x = 0.1–0.9)
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  13. Three of a kind? The non-isotypic triple CsCe[P2Se6], CsSm[P2Se6] and CsEr[P2Se6]
  14. The crystal structure of ZrCr2D≈4 at 50 K ≤ T ≤ 200 K
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  16. New layered supertetrahedral compounds T2-MSiAs2, T3-MGaSiAs3 and polytypic T4-M4Ga5SiAs9 (M = Sr, Eu)
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https://doi.org/10.1515/znb-2020-0150
Keywords for this article
hydrogen storage; Laves phases; metal hydrides; neutron diffraction; order-disorder transitions

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Editorial
  4. Robert Glaum zum 60. Geburtstag gewidmet
  5. Research Articles
  6. Structural transition and antiferromagnetic ordering in the solid solution CePd1−xAuxAl (x = 0.1–0.9)
  7. Ternary plumbides ATPb2 (A = Ca, Sr, Ba, Eu; T = Rh, Pd, Pt) with distorted, lonsdaleite-related substructures of tetrahedrally connected lead atoms
  8. Intergrowth of niobium tungsten oxides of the tetragonal tungsten bronze type
  9. FeBiS2Cl – A new iron-containing member of the MPnQ2X family
  10. Thallium diphosphates
  11. Behavior of beryllium halides and triflate in acetonitrile solutions
  12. Hydroflux syntheses and crystal structures of hydrogarnets Ba3[RE(OH)6]2 (RE = Sc, Y, Ho–Lu)
  13. Three of a kind? The non-isotypic triple CsCe[P2Se6], CsSm[P2Se6] and CsEr[P2Se6]
  14. The crystal structure of ZrCr2D≈4 at 50 K ≤ T ≤ 200 K
  15. High-pressure synthesis and crystal structure of HP-Al2B3O7(OH)
  16. New layered supertetrahedral compounds T2-MSiAs2, T3-MGaSiAs3 and polytypic T4-M4Ga5SiAs9 (M = Sr, Eu)
  17. Comparative photophysical study of Pt(II) complex-nanoclay hybrid materials as dry powders and hydrogels
  18. Carbon subsulfide C3S2 – synthesis by flash vacuum pyrolysis and crystal structure determination
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