Single crystal X-ray structure investigation and electronic structure studies of La-deficient nickel stannide La4.87Ni12Sn24 grown from Sn flux

Marina A. Zhuravleva, Daniel Bilc, S. D. Mahanti, Mercouri G. Kanatzidis

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

The cubic La4.87Ni12Sn24 was synthesized in reactions involving liquid Sn. The compound crystallizes in the cubic syngony, space group Im3̄, Z = 2, cell parameter a = 11.9662(14) Å, and is related to the Gd3Ni8Sn16 structure type previously refined from powder X-ray data. The crystal structure of La4.87Ni12Sn24 was solved and refined using single crystal X-ray data to final R1 = 2.67%, wR2 = 6.92%. The refinement showed no mixed occupancy with Sn for the La(1) site, contrary to what was proposed for Gd3Ni8Sn16. Instead, a partial occupancy of 87% was detected for the La(1) at 2a. Electronic structure calculations show that the system is metallic, and the density of states at the Fermi level falls at a peak with the highest contribution coming from La(1) atoms, if the compound with ideal occupancies La5Ni12Sn24 is assumed. The deficiency of the La(1) site could therefore originate in the lowering of the total energy of the system due to the loss of 0.39 electrons per formula unit. Magnetic measurement data indicates nearly temperature independent Pauli paramagnetism. Theoretical estimation of the magnetic susceptibility after including core diamagnetic corrections agrees well with experiment.

Original languageEnglish
Pages (from-to)327-334
Number of pages8
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Volume629
Issue number2
DOIs
Publication statusPublished - Jan 1 2003

Keywords

  • Band structure calculations
  • Flux synthesis
  • Intermetallics
  • Rare-earth elements

ASJC Scopus subject areas

  • Inorganic Chemistry

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