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

C. J. Rawn, D. P. Birnie, M. A. Bruck, J. H. Enemark, R. S. Roth

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Abstract

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 Ba/Sm 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.

Original languageEnglish (US)
Pages (from-to)187-196
Number of pages10
JournalJournal of Materials Research
Volume13
Issue number1
DOIs
StatePublished - Jan 1998

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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