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Reinvestigation of crystal structure and structural disorder of Ba3MgSi2O8

Published online by Cambridge University Press:  29 February 2012

Tomoyuki Iwata ,
Tatsuya Horie  and
Koichiro Fukuda
Tomoyuki Iwata
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Tatsuya Horie
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Koichiro Fukuda*
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
*
a)Author to whom correspondence should be addressed. Electronic mail: fukuda.koichiro@nitech.ac.jp
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Abstract

Crystal structure and structural disorder of Ba3MgSi2O8 were reinvestigated by laboratory X-ray powder diffraction. The title compound was found to be trigonal with space group P3m1, Z=1, and unit-cell dimensions a=0.561 453(4) nm, c=0.727 629(4) nm, and V=0.198 641(2) nm3. The initial structural model used for structure refinement was taken from that of glaserite (K3NaS2O8) and modified by a split-atom model. In the split-atom model, one of the two types of Ba sites and that of SiO4 tetrahedra were, respectively, positionally and orientationally disordered. The new crystal structure and structural disorder were refined by the Rietveld method. The maximum-entropy-method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The final reliability indices calculated from MPF were Rwp=6.52%, S=1.36, Rp=4.84%, RB=0.97%, and RF=0.52%. Details of the disorder structure of Ba3MgSi2O8 are shown in the three-dimensional and two-dimensional electron-density distribution maps determined by MPF.

Keywords

barium magnesium silicateX-ray powder diffractionRietveld methodmaximum-entropy methodelectron-density distributiondisordered structure
Type
Technical Articles
Information
Powder Diffraction , Volume 24 , Issue 3 , September 2009 , pp. 180 - 184
Copyright
Copyright © Cambridge University Press 2009

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