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Structural investigation of Ba6−3xLn8+2xTi18O54 (x = 0.27, Ln = Sm) by single crystal x-ray diffraction in space group Pnma(No. 62)

Published online by Cambridge University Press:  31 January 2011

C. J. Rawn ,
D. P. Birnie III ,
M. A. Bruck ,
J. H. Enemark  and
R. S. Roth
C. J. Rawn
Affiliation:
“Jožef Stefan” Institute, University of Ljubljana, Jamova 39, 1000 Ljubljana, Slovenia
D. P. Birnie III
Affiliation:
Department of Materials Science and Engineering, University of Arizona, Tucson, Arizona 85721
M. A. Bruck
Affiliation:
Department of Chemistry, University of Arizona, Tucson, Arizona 85721
J. H. Enemark
Affiliation:
Department of Chemistry, University of Arizona, Tucson, Arizona 85721
R. S. Roth
Affiliation:
Victor Idaho Phase Equilibria Research, Victor, Idaho 83455
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Single crystals of barium samarium titanium oxide Ba6−3xSm8+2xTi18O54 (x = 0.27) have been synthesized and studied using x-ray diffraction. Superstructure reflections, which cause a doubling of the cell along the short axis, were taken into account and the refinement was conducted in the orthorhombic space group Pnma. Unit cell parameters from single crystal x-ray diffraction were a = 22.289(1), b = 7.642(1), and c = 12.133(1) Å. Refinement on F resulted in R1 = 5.37% for 1410 Fo > 4σ with the thermal parameters of the Sm and Ba atoms refined anisotropically and the thermal parameters of the Ti and O atoms refined isotropically. The structure is made up of a network of corner sharing TiO6−2 octahedra creating rhombic (perovskite-like) and pentagonal channels. The two pentagonal channels are fully occupied by Ba atoms. The refinement suggests that one rhombic channel is fully occupied by Sm atoms (Sm3/Sm4), one rhombic channel is partially occupied by Sm atoms (100% Sm1/86.25% Sm5), and one rhombic channel is shared by BaySm atoms (59.25% Ba3/40.75% Sm2), resulting in a formula of Ba10.38Sm17.08Ti36O108 with Z = 1. The above site occupancies differ from the site occupancies previously reported in the literature for refinements conducted with the short axis approximately equal to 3.8 Å.

Type
Articles
Information
Journal of Materials Research , Volume 13 , Issue 1 , January 1998 , pp. 187 - 196
Copyright
Copyright © Materials Research Society 1998

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