Electron-density distribution from x-ray powder data by use of profile fits and the maximum-entropy method

M. Sakata, R. Mori, S. Kumazawa, M. Takata, H. Toraya

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68 Citations (Scopus)

Abstract

Following the profile decomposition of CeO2 X-ray powder data into individual structure factors, the maximum-entropy method (MEM) has been used to obtain an electron-density-distribution map. In the profile decomposition process, it is impossible to avoid the problems of overlapping peaks which have the same magnitude of reciprocal vectors, such as d*(511) and d* (333), for a cubic crystal, or very severely overlapping reflections. The formalism to treat such overlapping reflections in the MEM analysis is to introduce combined structure factors. The maximum value of the scattering vector, 4φ(sinθ)/δ, which was used in the present analysis is small (about 7-8 -1) but the resulting electrondensity- distribution map is of a high quality and much superior to the conventional map. As a consequence, the ionic charge of Ce and O ions can be obtained with reasonable accuracy from the MEM density map. Furthermore, the map reveals the existence of electrons around the supposedly vacant site surrounded by eight O atoms, which is probably related to the high ionic conductivity of this substance.

Original languageEnglish
Pages (from-to)526-534
Number of pages9
JournalJournal of Applied Crystallography
Volume23
Issue number6
DOIs
Publication statusPublished - 1990 Dec 1
Externally publishedYes

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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