Startseite The germanides ScTGe2 (T = Fe, Co, Ru, Rh) – crystal chemistry, 45Sc solid-state NMR and 57Fe Mössbauer spectroscopy
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The germanides ScTGe2 (T = Fe, Co, Ru, Rh) – crystal chemistry, 45Sc solid-state NMR and 57Fe Mössbauer spectroscopy

  • Thomas Harmening , Samir F. Matar , Constanze Fehse , Steffen Klenner , Hellmut Eckert , Jutta Kösters , Wilma Pröbsting , Stefan Seidel und Rainer Pöttgen EMAIL logo
Veröffentlicht/Copyright: 12. Januar 2024
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Zeitschrift für Naturforschung B
Aus der Zeitschrift Zeitschrift für Naturforschung B Band 79 Heft 1

Abstract

The TiMnSi2-type (space group Pbam) germanides ScTGe2 (T = Fe, Co, Ru, Rh) were synthesized from the elements by arc-melting. Single crystals were grown by annealing sequences of the arc-melted buttons in an induction furnace. The structures of ScFeGe2, ScRuGe2 and ScRhGe2 were refined from single-crystal X-ray diffraction data. In ScRuGe2, the ruthenium atoms have distorted octahedral germanium coordination (242–268 pm Ru–Ge). Three trans-face-sharing octahedra form a sub-unit which is condensed via common edges in c direction and connected via common corners with four adjacent blocks, forming a three-dimensional [RuGe2 type] substructure. The two crystallographically independent scandium sites have coordination numbers 15 (Sc1@Ge8Ru4Sc3) and 17 (Sc2@Ge7Ru6Sc4). Electronic band structure calculations for ScCoGe2 and ScRuGe2 show a net charge transfer from the scandium to the transition metal and germanium atoms, leading to a description with polyanionic networks Scδ+[TGe2]δ−. The two crystallographically independent Sc sites are easily distinguishable by 45Sc magic-angle spinning (MAS)-NMR spectroscopy. Isotropic chemical shift values and nuclear electric quadrupolar interaction parameters were deduced from an analysis of the triple-quantum (TQ)-MAS NMR spectra. The electric field gradient parameters deduced from these experiments are in good agreement with quantum-chemical calculations using the Wien2k code. Likewise, the two crystallographically independent iron sites in ScFeGe2 could be discriminated in the 57Fe Mößbauer spectra through their isomer shifts and quadrupole splitting parameters: δ = 0.369(1) mm s−1 and ∆EQ = 0.232(2)  mm s−1 for Fe1 and δ = 0.375(2) mm s−1 and ∆EQ = 0.435(4) mm s−1 for Fe2 (data at T = 78 K).

Keywords: scandium; transition metal germanides; crystal structure; 45Sc solid-state NMR spectroscopy; 57Fe Mössbauer spectroscopy

Dedicated to Professor Wolfgang Bensch on the occasion of his 70th birthday.

Corresponding author: Rainer Pöttgen, Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany, E-mail:

Acknowledgments

We thank Dipl.-Ing. U. Ch. Rodewald and Dr. R.-D. Hoffmann for the intensity data collections and Dr. F. Eustermann for the EDX analyses.

  1. Research ethics: Not applicable.

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

  3. Competing interests: The authors declare no conflicts of interest regarding this article.

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

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

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Received: 2023-08-18
Accepted: 2023-09-05
Published Online: 2024-01-12
Published in Print: 2024-01-29

© 2023 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Research Articles
  4. The germanides ScTGe2 (T = Fe, Co, Ru, Rh) – crystal chemistry, 45Sc solid-state NMR and 57Fe Mössbauer spectroscopy
  5. A solid-state 171Yb NMR-spectroscopic characterization of selected divalent ytterbium intermetallics
  6. Modifying the valence phase transition in Eu2Al15Pt6 by the solid solutions Eu2Al15(Pt1−xT x )6 (T = Pd, Ir, Au; x = 1/6)
  7. Die Serie caesiumhaltiger Thioarsenate(V) der Lanthanoide vom Formeltyp Cs3Ln[AsS4]2 mit Ln = La–Nd und Sm
  8. Expansion and adaptation of the M5B12O25(OH) structure type to incorporate di- and trivalent transition metal cations
  9. Synthesis and structure refinement of the zinc hydroxide boracite: Zn3B7O13(OH)
  10. [Me3N(C6H3(CF3)2)][BF4] and [Me3N(C6H3(CH3)2)][BF4], as potential synthons for non-covalent supramolecular assembly
https://doi.org/10.1515/znb-2023-0068
Schlagwörter für diesen Artikel
scandium; transition metal germanides; crystal structure; 45Sc solid-state NMR spectroscopy; 57Fe Mössbauer spectroscopy

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Research Articles
  4. The germanides ScTGe2 (T = Fe, Co, Ru, Rh) – crystal chemistry, 45Sc solid-state NMR and 57Fe Mössbauer spectroscopy
  5. A solid-state 171Yb NMR-spectroscopic characterization of selected divalent ytterbium intermetallics
  6. Modifying the valence phase transition in Eu2Al15Pt6 by the solid solutions Eu2Al15(Pt1−xT x )6 (T = Pd, Ir, Au; x = 1/6)
  7. Die Serie caesiumhaltiger Thioarsenate(V) der Lanthanoide vom Formeltyp Cs3Ln[AsS4]2 mit Ln = La–Nd und Sm
  8. Expansion and adaptation of the M5B12O25(OH) structure type to incorporate di- and trivalent transition metal cations
  9. Synthesis and structure refinement of the zinc hydroxide boracite: Zn3B7O13(OH)
  10. [Me3N(C6H3(CF3)2)][BF4] and [Me3N(C6H3(CH3)2)][BF4], as potential synthons for non-covalent supramolecular assembly
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