Determination of the crystallographic structure of the new U 6Fe5Al8Si9 compound

V. Y. Zenou, D. Fuks, M. Talianker

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

The crystal structure of a new quaternary U6Fe 5Al8Si9 orthorhombic compound described by Immm space group was solved and refined on the basis of X-ray powder diffraction data. The unit cell parameters (a = 12.2407(2) , b = 18.3614(3) , c = 4.0662(1) ) and the atomic coordinates were optimized through Rietveld refinement procedure with the reliability factors Rp = 8.1%, Rb = 6.2% and Rwp = 11.4%. Density Functional Theory calculations were used to distinguish between positions of Si and Al atoms in the final model of the structure. The positions of heavy atoms observed in high-resolution TEM-images fit their positions on the respective projections of the proposed structural model.

Original languageEnglish
Pages (from-to)1930-1935
Number of pages6
JournalIntermetallics
Volume19
Issue number12
DOIs
StatePublished - 1 Dec 2011

Keywords

  • A. Intermetallics
  • B. Crystallography
  • E. Ab-initio calculations
  • F. Transmission electron microscopy
  • F. X-ray diffraction

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