X-ray structure of barium titanate - missed ­opportunities

Anomalous X‐ray scattering effects are quite extensive in the noncentrosymmetric ferroelectric structure of barium titanate, and typical estimates for three published X‐ray diffraction experiments are computed. These data show that the Bijvoet pairs should not be averaged before least‐squares refine...

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Bibliographic Details
Published inActa crystallographica. Section B, Structural science Vol. 56; no. 5; pp. 918 - 919
Main Authors Chandrasekaran, K. S., Mohanlal, S. K., Saravanan, R., Israel, S.
Format Journal Article
LanguageEnglish
Published 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.10.2000
Blackwell
Subjects
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Inorganic compounds
Physics
Salts
Single-crystal and powder diffraction
Structure of solids and liquids; crystallography
Structure of specific crystalline solids
X-ray diffraction and scattering
Non centrosymmetric crystals
Inorganic compounds
Polar crystals
Structure resolution
Bijvoet method
Refinement
Theoretical study
Barium titanates
XRD
Diffuse scattering
Ferroelectric materials
Anomalous scattering
Crystal structure
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Summary:Anomalous X‐ray scattering effects are quite extensive in the noncentrosymmetric ferroelectric structure of barium titanate, and typical estimates for three published X‐ray diffraction experiments are computed. These data show that the Bijvoet pairs should not be averaged before least‐squares refinement for this polar crystal with small atomic displacements from a higher symmetric space group.
Bibliography:ark:/67375/WNG-9C3C76DZ-P
ArticleID:AYBHD0011
istex:0357606DAC22528B27C0DBFB7CB10385B3006FBC
SourceType-Other Sources-1
content type line 63
ObjectType-Correspondence-1
ISSN:0108-7681
1600-5740
DOI:10.1107/S0108768100009733