Ferroelectric BiFeO₃ X-Ray and Neutron Diffraction Study

Abstract

Ferroelectric BiFeO3 is rhombohedral with lattice constants, aH=5·5876, cH=13·867 at room temperature. The space group is R3c with two formula units in the unit cell. The atomic positions have been determined employing both X-ray single crystal and neutron powder diffraction. The oxygen atomic positions could be determined only by neutron diffraction and are interpreted as a rotation of rigid octahedra around the trigonal axis by an angle ω=11°40' from the ideal perovskite positions. The X-ray intensities were visually estimated by the multiple film technique using a Weissenberg camera. The cation positions, refined by least-squares, are in good agreement with those determined from neutron powder diffraction analysis. The final results are given with a reliability factor R=0·02 for neutron powder data and R=0·09 for X-ray single crystal data. With respect to the ideal perovskite structure, the cations are shifted along the trigonal axis in accord with the observed dielectric properties. © 1971.

Department(s)

Physics

Second Department

Chemistry

International Standard Serial Number (ISSN)

0022-3697

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1971 Elsevier, All rights reserved.

Publication Date

01 Jan 1971

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