Crystal Structure, Bonding, and Phase Transition of the Superconducting Na 2 CsC 60 Fulleride
10.1126/science.263.5149.950
Crossref journal-article
American Association for the Advancement of Science (AAAS)
Science (221)
Abstract

The crystal structure of superconducting Na 2 CsC 60 was studied by high-resolution powder neutron diffraction between 1.6 and 425 K. Contrary to the literature, the structure at low temperatures is primitive cubic ( Pa 3̅), isostructural with pristine C 60 . Anticlockwise rotation of the C 60 units by 98∼ about [111] allows simultaneous optimization of C 60 -C 60 and alkali-fulleride interactions. Optimal Na + -C 60 3- coordination is achieved with each sodium ion located above one hexagon face and three hexagon-hexagon fusions of neighboring fulleride ions (coordination number 12). Reduction of the C 60 molecule lengthens the hexagon-hexagon fusions and shortens the pentagon-hexagon fusions (to ∼1.43 angstroms). On heating, Na 2 CsC 60 undergoes a phase transition to a face-centered-cubic Fm 3̅ m phase, best modeled as containing quasi-spherical C 60 3- ions. The modified structure and intermolecular potential provide an additional dimension to the behavior of superconducting fullerides and should sensitively affect their electronic and conducting properties.

Bibliography

Prassides, K., Christides, C., Thomas, I. M., Mizuki, J., Tanigaki, K., Hirosawa, I., & Ebbesen, T. W. (1994). Crystal Structure, Bonding, and Phase Transition of the Superconducting Na 2 CsC 60 Fulleride. Science, 263(5149), 950–954.

Authors 7
  1. Kosmas Prassides (first)
  2. Christos Christides (additional)
  3. Ian M. Thomas (additional)
  4. Junichiro Mizuki (additional)
  5. Katsumi Tanigaki (additional)
  6. Ichiro Hirosawa (additional)
  7. Thomas W. Ebbesen (additional)
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Dates
Type When
Created 18 years, 10 months ago (Oct. 5, 2006, 8:01 p.m.)
Deposited 1 year, 7 months ago (Jan. 12, 2024, 6:04 p.m.)
Indexed 1 year, 2 months ago (June 9, 2024, 9:31 p.m.)
Issued 31 years, 6 months ago (Feb. 18, 1994)
Published 31 years, 6 months ago (Feb. 18, 1994)
Published Print 31 years, 6 months ago (Feb. 18, 1994)
Funders 0

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@article{Prassides_1994, title={Crystal Structure, Bonding, and Phase Transition of the Superconducting Na 2 CsC 60 Fulleride}, volume={263}, ISSN={1095-9203}, url={http://dx.doi.org/10.1126/science.263.5149.950}, DOI={10.1126/science.263.5149.950}, number={5149}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Prassides, Kosmas and Christides, Christos and Thomas, Ian M. and Mizuki, Junichiro and Tanigaki, Katsumi and Hirosawa, Ichiro and Ebbesen, Thomas W.}, year={1994}, month=feb, pages={950–954} }