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Temperature-dependent crystal structure investi­gation of 4f hybridized thermoelectric clathrate Ba8–xCexAuySi46–y

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Thermoelectric materials allow for conversion of waste heat into electrical energy, and they represent a green solution for improving our energy efficiency. Inclusion of 4f electrons near the Fermi level may boost the Seebeck coefficient, which is essential for high thermoelectric performance. In this study, Ce was successfully substituted for Ba on the guest atom sites in the type-I clathrate Ba8-x Ce x Au y Si46-y and the material was characterized using high-resolution synchrotron powder X-ray diffraction data measured from 100 14;K to 1000 14;K to investigate potential structural implications of the inclusion of a 4f element. The thermal expansion and bonding of the host structure are not affected by the presence of Ce, as seen from the linear coefficient of unit-cell thermal expansion of 7.30 14;(8) 14;× 14;10-6 K-1 and the average host Debye temperature of 404 14;(7) 14;K determined from the multi-temperature atomic displacement parameters, both of which are similar to values obtained for pure Ba8Au y Si46-y. The anisotropic atomic displacement parameters on the guest atom site in the large clathrate cage populated by Ba surprisingly reveals isotropic behavior, which is different from all other clathrates reported in literature, and thus represents a unique host-guest bonding situation.

Original languageEnglish
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Pages (from-to)359-368
Number of pages10
Publication statusPublished - Jun 2022

Bibliographical note

Publisher Copyright:
© 2022 International Union of Crystallography. All rights reserved.

    Research areas

  • Atomic displacement parameters, Debye and Einstein temperatures, Synchrotron powder diffraction, Thermoelectrics, clathrates, PHYSICAL-PROPERTIES, N-TYPE, atomic displacement parameters, synchrotron powder diffraction, HEAT, thermoelectrics, SI, ELECTRONIC-STRUCTURE

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