caa a22 4500 388021209 CHVBK 20180307124925.0 cr unu---uuuuu 161130e199801 xx s 000 0 eng 10.1557/JMR.1998.0025 doi S088429140004262X pii (NATIONALLICENCE)cambridge-10.1557/JMR.1998.0025 Structural investigation of Ba6−3xLn8+2xTi18O54 (x [Elektronische Daten] 0.27, Ln = Sm) by single crystal x-ray diffraction in space group Pnma(No. 62) 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. Copyright © Materials Research Society 1998 Rawn C. J. "Jožef Stefan” Institute, University of Ljubljana, Jamova 39, 1000 Ljubljana, Slovenia Birnie D. P. Department of Materials Science and Engineering, University of Arizona, Tucson, Arizona 85721 Bruck M. A. Department of Chemistry, University of Arizona, Tucson, Arizona 85721 Enemark J. H. Department of Chemistry, University of Arizona, Tucson, Arizona 85721 Roth R. S. Victor Idaho Phase Equilibria Research, Victor, Idaho 83455 Journal of Materials Research Cambridge University Press 13/1(1998-01), 187-196 0884-2914 13:1<187 1998 13 JMR https://doi.org/10.1557/JMR.1998.0025 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1557/JMR.1998.0025 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rawn C. J. "Jožef Stefan” Institute, University of Ljubljana, Jamova 39, 1000 Ljubljana, Slovenia NATIONALLICENCE 700 1- Birnie D. P. Department of Materials Science and Engineering, University of Arizona, Tucson, Arizona 85721 NATIONALLICENCE 700 1- Bruck M. A. Department of Chemistry, University of Arizona, Tucson, Arizona 85721 NATIONALLICENCE 700 1- Enemark J. H. Department of Chemistry, University of Arizona, Tucson, Arizona 85721 NATIONALLICENCE 700 1- Roth R. S. Victor Idaho Phase Equilibria Research, Victor, Idaho 83455 NATIONALLICENCE 773 0- Journal of Materials Research Cambridge University Press 13/1(1998-01), 187-196 0884-2914 13:1<187 1998 13 JMR CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-cambridge