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, Dunbar P Birnie, M. A. Bruck, J. H. Enemark, R. S. Roth

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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 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
Pages (from-to)187-196
Number of pages10
JournalJournal of Materials Research
Issue number1
Publication statusPublished - Jan 1998

ASJC Scopus subject areas

  • Materials Science(all)

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