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CaRu2Zn10, SrRu2Zn10 and EuRu2Zn10 – new superstructure variants of ThMn12

  • Theresa Block , Jutta Kösters , Samir F. Matar , Valentin Antoine Chamard and Rainer Pöttgen EMAIL logo
Published/Copyright: July 15, 2024
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 239 Issue 7-8

Abstract

The zinc-rich intermetallic phases CaRu2Zn10, SrRu2Zn10 and EuRu2Zn10 were synthesized by induction-melting of the elements in sealed tantalum ampoules followed by annealing to increase the crystallinity. The samples were characterized by powder X-ray diffraction and the structures were refined from single crystal X-ray diffractometer data: new type, P42/nnm, a = 894.68(14), c = 518.44(9) pm, wR2 = 0.0830, 432 F 2 values, 22 variables for CaRu2Zn10, a = 907.01(10), c = 516.35(6), wR2 = 0.0469, 445 F 2 values, 22 variables for SrRu2Zn10 and a = 902.84(9), c = 515.91(5) pm, wR2 = 0.0469, 434 F 2 values, 22 variables for EuRu2Zn10. The three structures are new ordering variants of the aristotype ThMn12. They are discussed on the basis of a group-subgroup scheme and compared to the known superstructures CaCr2Al10, ErNi10Si2 and ScFe6Ga6. The calcium atoms within the Ca@Ru4Zn16 polyhedra have flattened tetrahedral ruthenium coordination, reducing the calcium site symmetry to 4 ‾ 2m (instead of 4/mmm in the aristotype). Electronic structure calculations show a substantial charge transfer from calcium to ruthenium and an almost neutral zinc substructure.

Keywords: ThMn12 superstructures; intermetallics; DFT calculations
Corresponding author: Rainer Pöttgen, Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany, E-mail:

Acknowledgements

We thank MSc Tim Pier and Prof. Dr. Thomas Jüstel (FH Münster) for letting us use the scanning electron microscope. We thank M. Sc. C. Paulsen for the EDX analyses.

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

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

  3. Research funding: This research was funded by Universität Münster.

  4. Data availability: Data is available from the corresponding author on well-founded request.

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Received: 2024-04-12
Accepted: 2024-05-06
Published Online: 2024-07-15
Published in Print: 2024-08-27

© 2024 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

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  2. In this issue
  3. Organic and Metalorganic Crystal Structures (Original Paper)
  4. Structural influences of the substituents of tridentate triazole-based ligands – more than just a minor role in the solid-state structure
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https://doi.org/10.1515/zkri-2024-0084
Keywords for this article
ThMn12 superstructures; intermetallics; DFT calculations

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Organic and Metalorganic Crystal Structures (Original Paper)
  4. Structural influences of the substituents of tridentate triazole-based ligands – more than just a minor role in the solid-state structure
  5. Inorganic Crystal Structures (Original Paper)
  6. Multinuclear solid state NMR spectroscopy of ternary rare-earth silicides RET 2Si2 and germanides LaT 2Ge2 (RE = Sc, Y, La, Lu; T = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au)
  7. [Cd7(SeO3)8]{Cu2Br2}, a host-guest structure derived from β-CdSeO3
  8. Mechanochemical synthesis of (Mg1−xFe x )2SiO4 olivine phases relevant to Martian regolith: structural and spectroscopic characterizations
  9. CaRu2Zn10, SrRu2Zn10 and EuRu2Zn10 – new superstructure variants of ThMn12
  10. Organic and Metalorganic Crystal Structures (Original Paper)
  11. Crystal structure and tautomeric state of Pigment Red 48:2 from X-ray powder diffraction and solid-state NMR
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