en
Scientific article
Open access
English

Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO3

Published inActa crystallographica. Section B, Structural science, vol. B46, no. 6, p. 698-702
Publication date1990
Abstract

A ferroelec. and ferroelastic monodomain single crystal of BiFeO3 at space group R3c is rhombohedral, with a 5.57874(16), c 13.8688(3) .ANG.; arh 5.6343 .ANG., arh 59.348 Deg; d. (calcd.) = 8.337 for Z = 6. Final R = 2.4, Rw = 1.9% for 422 reflections. The structure can be described as a rhombohedrally distorted simple cubic perovskite cell. The O octahedron is distorted with min. and max. O-O distances of 2.710(7) and 3.015(9) .ANG., resp., and rotated by about +- a = 13.8(3) Deg around the 3-fold axis. The Fe atom is shifted away from the center of the deformed octahedron by .apprx.0.134(7) .ANG. along the 3-fold axis. The Bi atom is shifted with respect to 2 neighboring octahedron centers by .apprx.0.540(7) .ANG. along the 3-fold axis. The ferroelec. poling mechanism was analyzed: atom displacements were calcd. for 60, 120 and 180 Deg switching of Ps and found to be 0.44, 0.62 and 0.82 .ANG. for Fe. Av. oxygen displacements for +a (-a) rotated octahedra were 0.87 (0.89) 1.13 (1.24) and 1.34 (1.53) .ANG.. Av. Bi shifts were <0.06 .ANG.. As the displacements increase in the order 60, 120 and 180 Deg switching of Ps, the 180 Deg reversal must have a very high activation energy and will be avoided.

Keywords
  • Ferroelectric substances
  • Crystal structure
  • Ferroelastic substances
Funding
  • Swiss National Science Foundation - 1989
Citation (ISO format)
KUBEL, Frank, SCHMID, Hans. Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO<sub>3</sub>. In: Acta crystallographica. Section B, Structural science, 1990, vol. B46, n° 6, p. 698–702.
Main files (1)
Article (Published version)
accessLevelPublic
Identifiers
  • PID : unige:31426
ISSN of the journal0108-7681
2114views
2446downloads

Technical informations

Creation11/10/2013 11:25:00 PM
First validation11/10/2013 11:25:00 PM
Update time03/14/2023 8:38:43 PM
Status update03/14/2023 8:38:43 PM
Last indexation01/16/2024 8:16:15 AM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack