Abstract
The structure of the distorted perovskite BaPbO3 was studied with high-resolution X-ray diffraction at 300 K and 26 K and with neutron diffraction at 300 K. Simultaneous refinement of the neutron and X-ray data sets (300 K) using the Rietveld method yields a monoclinic structure with the space groupI 2/m and lattice parametersa=6.0278 (1) Å,b=6.0664(1) Å,c=8.5109(1) Å, and γ=90.083 (2)o. The tilting of the oxygen octahedra is given asa − a − c 0 in Glazer's notation [11]. The monoclinic angle corresponds to the angle between the cubic directions [110] c and\([1\bar 10]\) c . This is in contrast to the observations in BaBiO3. The structure of BaBiO3 has the same space groupI 2/m, the similar dimensions of the unit cell and the same tilt system, but β=∢ ([110] c , [001] c ) as the monoclinic angle. As a consequence there is only one type and size of, PbO6 octahedra but two types of octahedra in BaBiO3. This fact may influence the occurrence of superconductivity in solid solutions (Ba(Pb1−x Bi x )O3 containing a large fraction of lead by enhancing valence fluctuations.
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Ritter, H., Ihringer, J., Maichle, J.K. et al. The crystal structure of the prototypic ceramic superconductor BaPbO3: An X-ray and neutron diffraction study. Z. Physik B - Condensed Matter 75, 297–302 (1989). https://doi.org/10.1007/BF01321817
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DOI: https://doi.org/10.1007/BF01321817