Ferroelectric BiFeO₃ X-Ray and Neutron Diffraction Study
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.
J. Moreau et al., "Ferroelectric BiFeO₃ X-Ray and Neutron Diffraction Study," Journal of Physics and Chemistry of Solids, Elsevier, Jan 1971.
The definitive version is available at https://doi.org/10.1016/S0022-3697(71)80189-0
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© 1971 Elsevier, All rights reserved.