Superstructure Determination of PbZrO3

K. Yamasaki; Y. Soejima; K. F. Fischer

doi:10.1107/S0108768197018466

Superstructure Determination of PbZrO₃

K. Yamasaki, Y. Soejima, K. F. Fischer

Division for Theoretical Natural Science

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

By taking into account the effects of domain structures and X-ray absorption, the superstructure of PbZrO₃. lead zirconate, has been determined at room temperature. The space group is Pbam with a unit cell of a = 5.8884 (19), b = 11.771 (4) and c = 8.226 (3) A, with Z = 8. The intensity data were collected using short-wavelength synchrotron X-rays of 0.350 Å; this reduces the linear absorption coefficient to 11.93 mm^-1. The structure refinement was performed using only the data of superlattice reflections which are free from ambiguity and resulting from the domain structure; the final R value is 0.047 for 335 unique superlattice reflections. Zr atoms show the antiphase-type displacement along the z axis; oxygen octahedra show tilt of the type a^-a^-c⁰ using Glazer's [Acta Cryst. (1972), B28, 3384-3392; Acta Cryst. (1975), A31, 756-762] notation.

Original language	English
Pages (from-to)	524-530
Number of pages	7
Journal	Acta Crystallographica Section B: Structural Science
Volume	54
Issue number	5
DOIs	https://doi.org/10.1107/S0108768197018466
Publication status	Published - Oct 1 1998

All Science Journal Classification (ASJC) codes

Biochemistry, Genetics and Molecular Biology(all)

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abstract = "By taking into account the effects of domain structures and X-ray absorption, the superstructure of PbZrO3. lead zirconate, has been determined at room temperature. The space group is Pbam with a unit cell of a = 5.8884 (19), b = 11.771 (4) and c = 8.226 (3) A, with Z = 8. The intensity data were collected using short-wavelength synchrotron X-rays of 0.350 {\AA}; this reduces the linear absorption coefficient to 11.93 mm-1. The structure refinement was performed using only the data of superlattice reflections which are free from ambiguity and resulting from the domain structure; the final R value is 0.047 for 335 unique superlattice reflections. Zr atoms show the antiphase-type displacement along the z axis; oxygen octahedra show tilt of the type a-a-c0 using Glazer's [Acta Cryst. (1972), B28, 3384-3392; Acta Cryst. (1975), A31, 756-762] notation.",

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AU - Yamasaki, K.

AU - Soejima, Y.

AU - Fischer, K. F.

PY - 1998/10/1

Y1 - 1998/10/1

N2 - By taking into account the effects of domain structures and X-ray absorption, the superstructure of PbZrO3. lead zirconate, has been determined at room temperature. The space group is Pbam with a unit cell of a = 5.8884 (19), b = 11.771 (4) and c = 8.226 (3) A, with Z = 8. The intensity data were collected using short-wavelength synchrotron X-rays of 0.350 Å; this reduces the linear absorption coefficient to 11.93 mm-1. The structure refinement was performed using only the data of superlattice reflections which are free from ambiguity and resulting from the domain structure; the final R value is 0.047 for 335 unique superlattice reflections. Zr atoms show the antiphase-type displacement along the z axis; oxygen octahedra show tilt of the type a-a-c0 using Glazer's [Acta Cryst. (1972), B28, 3384-3392; Acta Cryst. (1975), A31, 756-762] notation.

AB - By taking into account the effects of domain structures and X-ray absorption, the superstructure of PbZrO3. lead zirconate, has been determined at room temperature. The space group is Pbam with a unit cell of a = 5.8884 (19), b = 11.771 (4) and c = 8.226 (3) A, with Z = 8. The intensity data were collected using short-wavelength synchrotron X-rays of 0.350 Å; this reduces the linear absorption coefficient to 11.93 mm-1. The structure refinement was performed using only the data of superlattice reflections which are free from ambiguity and resulting from the domain structure; the final R value is 0.047 for 335 unique superlattice reflections. Zr atoms show the antiphase-type displacement along the z axis; oxygen octahedra show tilt of the type a-a-c0 using Glazer's [Acta Cryst. (1972), B28, 3384-3392; Acta Cryst. (1975), A31, 756-762] notation.

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Superstructure Determination of PbZrO₃

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