Refinement of crystal structural parameters and charge density using convergent-beam electron diffraction - The rhombohedral phase of LaCrO3

Kenji Tsuda, Yoichiro Ogata, Kazunari Takagi, Takuya Hashimoto, Michiyoshi Tanaka

研究成果: Article査読

43 被引用数 (Scopus)

抄録

Atom positions and anisotropic Debye-Waller factors of the rhombohedral phase of LaCrO3 have been refined simultaneously with the low-order structure factors, using a structure - analysis method of convergent-beam electron diffraction (CBED) proposed by Tsuda & Tanaka [Acta Cryst. (1999), A55, 939-954]. The method is based on the least-squares fitting between full dynamical calculations and energy-filtered intensities of two-dimensional higher-order Laue-zone (HOLZ) and zeroth-order Laue-zone (ZOLZ) CBED patterns. The positions of the oxygen atoms have been determined with a high precision. Clear anisotropy of the thermal vibrations of the oxygen atoms has been successfully determined by the CBED method for the first time. The charge transfer from the La and Cr atoms to the O atoms has been found from the deformation charge-density map.

本文言語English
ページ(範囲)514-525
ページ数12
ジャーナルActa Crystallographica Section A: Foundations of Crystallography
58
6
DOI
出版ステータスPublished - 2002 11月

ASJC Scopus subject areas

  • 構造生物学

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