Electron-density distribution in ilmenite-type crystals. IV. Iron(II) titanium(IV) trioxide, FeTiO3.

DOI 参考文献11件
  • OHGAKI Kumiko
    The Research Laboratory of Engineering Materials, Tokyo Institute of Technology
  • OHGAKI Masataka
    The Research Laboratory of Engineering Materials, Tokyo Institute of Technology
  • TANAKA Kiyoaki
    The Research Laboratory of Engineering Materials, Tokyo Institute of Technology
  • MARUMO Fumiyuki
    The Research Laboratory of Engineering Materials, Tokyo Institute of Technology
  • TAKEI Humihiko
    The Institute for Solid State Physics, The University of Tokyo

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説明

The electron-density distribution in a crystal of FeTiO3 has been investigated by means of the single crystal X-ray diffraction method. A small amount of partial disorder was observed in the cation arrangement of the examined crystal. The crystal has the cell dimensions a=5.08854(7), c=14.0924(3) Å, with the space group R-3, Z=6, Dx=4.789 g cm−3, and μ(Mok α)=103.40 cm−1. Residual electron densities observed around the Fe2+ ion after refinement based on the spherical atom model are qualitatively explained with a configuration of 3d electrons near the high-spin state. Population analysis with the assumption of the 3(C3) crystal field yielded the electron populations of 1.31, 2.33, and 2.36 for the a, e(t2g) and e(eg) orbitals, respectively. The subsequent refinement with anharmonic thermal parameters for cations markedly reduced the residual densities around Fe2+ ion.

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詳細情報 詳細情報について

  • CRID
    1390282681523047936
  • NII論文ID
    130004485116
  • DOI
    10.2465/minerj.14.179
  • ISSN
    18814174
    05442540
  • 本文言語コード
    en
  • データソース種別
    • JaLC
    • Crossref
    • CiNii Articles
  • 抄録ライセンスフラグ
    使用不可

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