Observation of Square-Planar Distortion in Lanthanide-Doped Skutterudite Crystals

Bethany M. Hudak, Weiwei Sun, Jon MacKey, Ahamed Ullah, Alp Sehirlioglu, Frederick Dynys, Sokrates T. Pantelides, Beth S. Guiton

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Skutterudite crystals are of interest for their thermoelectric properties and in particular for the flexibility the structure offers for tuning such properties. One strategy to enhance the thermoelectric capabilities of these structures is to dope the "cage" site to disrupt phonon modes. Observation of such changes in these structures on the atomic scale is challenging, however, and understanding atomic-scale changes is crucial to understanding its macroscopic properties. Here, a series of polycrystalline Co2Ni2Sb8Sn4 skutterudites doped with Ce, Dy, and Yb were synthesized. Using scanning transmission electron microscopy, we observe small tilts in the square-planar Sb-Sn rings. Using density functional theory to calculate a relaxed structure, we attribute these distortions to under-bonding of the rings with the lanthanide dopants.

Original languageEnglish
Pages (from-to)14632-14638
Number of pages7
JournalJournal of Physical Chemistry C
Issue number23
StatePublished - Jun 13 2019

Bibliographical note

Publisher Copyright:
© 2019 American Chemical Society.

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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