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

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)514-525
Number of pages12
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume58
Issue number6
DOIs
Publication statusPublished - 2002 Nov 1

ASJC Scopus subject areas

  • Structural Biology

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