Refinement in crystal structure of MoSi2

Y. Harada, M. Morinaga, D. Saso, M. Takata, M. Sakata

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)

Abstract

The crystal structure of MoSi2 was investigated using a synchrotron X-ray powder diffraction method. From the Rietveld analysis it was shown that MoSi2 had a tetragonal structure of the space group I4/mmm and the lattice parameters were a = 0·32064(2) nm and c = 0·78478(8) nm. The position of Si atoms in the 4e site was determined to be (0, 0, 0·3353). There was a small shift in the z position, as compared to the previously reported value, 0·3333. The electronic structure of MoSi2 was calculated by the DV-Xα molecular orbital method employing the refined structural parameters, and this showed that there was a strong covalent bond between Si atoms aligned along the c axis in MoSi2.

Original languageEnglish
Pages (from-to)523-527
Number of pages5
JournalIntermetallics
Volume6
Issue number6
DOIs
Publication statusPublished - 1998
Externally publishedYes

Keywords

  • A. molybdenum silicides
  • B. crystallography
  • Calculation
  • E. electronic structure
  • F. X-ray diffraction

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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