Crystal structure of superconducting K3Ba3C60: A combined synchrotron X-ray and neutron diffraction study

S. Margadonna, E. Aslanis, W. Zhi Li, Kosmas Prassides, A. N. Fitch, T. C. Hansen

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

The crystal structure of the superconducting K3Ba3C60 fulleride (T(c) = 5.4 K) has been studied by synchrotron X-ray and neutron powder diffraction between 10 and 295 K. It is body-centered cubic (bcc) at all temperatures with an essentially half-full t(1g)-derived band. Close contacts between Ba2+ and K+ ions and neighboring C60 units imply a strong orbital hybridization, which leads to broadening of the conduction band. We find that the Ba2+ and K+ cations are disordered in the same distorted tetrahedral interstitial sites, (0, 1/2, 1/4 + δ), but they are displaced by a different distance (δ) from the center of the site. The resulting local distortions may be responsible for the observed complex relationship between T(c) and cubic lattice parameter in A3Ba3C60 (A = Na, K, Rb, Cs) fullerides.

Original languageEnglish
Pages (from-to)2736-2740
Number of pages5
JournalChemistry of Materials
Volume12
Issue number9
DOIs
Publication statusPublished - 2000 Oct 21

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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