Accurate structure factors and experimental charge densities from synchrotron X-ray powder diffraction data at SPring-8

Eiji Nishibori, Eiji Sunaoshi, Akihiro Yoshida, Shinobu Aoyagi, Kenichi Kato, Masaki Takata, Makoto Sakata

Research output: Contribution to journalArticlepeer-review

63 Citations (Scopus)

Abstract

Accurate structure factors of silicon and diamond have been experimentally determined from powder diffraction data measured at the third-generation synchrotron-radiation source SPring-8, BL02B2. The accuracy of the obtained structure factors has been evaluated by comparing with structure factors in the literature measured by the Pendellösung method and with some from theoretical calculations. The results indicate that the structure factors from powder data are accurate enough to discuss the experimental charge-density distributions of these materials. The number of structure factors of silicon determined in the present study is 104, which is three times more than that of previous Pendellösung data. The experimental charge densities have been obtained by the maximum-entropy method from the present structure factors. The charge densities at bond mid-points for silicon and diamond show good agreement with different kinds of theoretical calculations. The present study proved that the powder diffraction at SPring-8 is a promising method for determination of experimental charge density for a wider range of materials.

Original languageEnglish
Pages (from-to)43-52
Number of pages10
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume63
Issue number1
DOIs
Publication statusPublished - 2007 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Structural Biology

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