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  Vibrational and structural properties of the RFe4Sb12 (R=Na, K, Ca, Sr, Ba) filled skutterudites

de Abrantes, J. G., Cantarino, M. R., da Silva Neto, W. R., Freire, V. V., Figueiredo, A. G., Germano, T. M., et al. (2022). Vibrational and structural properties of the RFe4Sb12 (R=Na, K, Ca, Sr, Ba) filled skutterudites. Physical Review Materials, 6(8): 085403, pp. 1-10. doi:10.1103/PhysRevMaterials.6.085403.

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 Creators:
de Abrantes, Juliana G.1, Author
Cantarino, Marli R.1, Author
da Silva Neto, Wagner R.1, Author
Freire, Victória V.1, Author
Figueiredo, Alvaro G.1, Author
Germano, Tarsis M.1, Author
Mounssef Jr., Bassim1, Author
Bittar, Eduardo M.1, Author
Leithe-Jasper, Andreas2, Author           
Garcia, Fernando A.1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              

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 Abstract: Vibrational and elastic properties of the RFe4Sb12 skutterudites are investigated by, respectively, temperature (T) dependent extended x-ray absorption fine structure (EXAFS) and pressure (P) dependent x-ray diffraction (XRD) experiments. The Fe K-edge EXAFS experiments of the R=K, Ca, and Ba materials were performed in the T interval 6<T<300K and XRD experiments of the R= Na, K, Ca, Sr, and Ba materials were performed in the P interval 1atm<P<16GPa. From EXAFS, we obtained the correlated Debye-Waller parameters that were thus analyzed to extract effective spring constants connected with the Fe-Y (where Y= either R, Fe or Sb) scattering paths. Our findings suggest that in the case of the light cations, R=K or Ca, the R atoms are relatively weakly coupled to the cage, in a scenario reminiscent to the Einstein oscillators. From the XRD experiments, we obtained the bulk modulus B0 for all R=Na, K, Ca, Sr, and Ba materials, with values ranging from 77 GPa (R=K) to R=99GPa (R= Ba) as well as the compressibility β as a function of P. The trend in β as a function of the R filler is discussed and it is shown that it does not correlate with simple geometrical considerations but rather with the filler-cage bonding properties. © 2022 American Physical Society.

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Language(s): eng - English
 Dates: 2022-08-162022-08-16
 Publication Status: Published in print
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 Identifiers: DOI: 10.1103/PhysRevMaterials.6.085403
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mater.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: - Volume / Issue: 6 (8) Sequence Number: 085403 Start / End Page: 1 - 10 Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953