Determination of the crystallographic and electronic structure of U 2Fe 3Si 5 compound

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

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The crystallographic structure of ternary U 2Fe 3Si 5 compound described by C2/c space group was determined on the basis of X-ray powder diffraction data. The lattice parameters a = 10.8483(3) , b = 11.4802(4) , c = 5.5178(2) and β = 119.428(1)) and the atomic coordinates were refined by Rietveld method with the reliability factors R p = 7.3%, R wp = 9.4%. Optimization of the proposed atomic model was performed on the basis of Density Functional Theory (DFT) calculations. Close crystallographic relationship exists between the structures of monoclinic U 2Fe 3Si 5 compound and the orthorhombic U 2Co 3Si 5 phase; the atomic model of the U 2Fe 3Si 5 compound can be deduced theoretically as a subgroup C2/c of the group Ibam describing the structure of the U 2Co 3Si 5 silicide.

Original languageEnglish
Pages (from-to)122-127
Number of pages6
JournalJournal of Alloys and Compounds
Volume529
DOIs
StatePublished - 15 Jul 2012

Keywords

  • Ab-initio calculations
  • Crystallography
  • Intermetallics
  • X-ray diffraction

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