Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO 3 , Journal of Solid State Chemistry, http://dx.doi.org/10.1016/j.jssc. 2015.07.019 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting galley proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
AbstractThe thermal evolution of the crystal structure of the prototypical orthorhombic perovskite LaFeO 3 has been studied in detail by powder neutron diffraction in the temperature range 25 < T < 1285 K. A conventional bond length/bond angle analysis, combined with an analysis in terms of symmetry-adapted modes, allows key aspects of the thermal behavior to be understood. In particular, the largest-amplitude symmetry modes (viz. in-phase and out-of-phase octahedral tilts, and A-site cation displacements) are shown to display relatively 'normal' behavior, increasing with decreasing temperature, which contrasts with the anomalous behavior previously shown by the derivative Bi 0.5 La 0.5 FeO 3 .However, an unexpected behavior is seen in the nature of the intra-octahedral distortion, which is used to rationalize the unique occurrence of a temperature dependent crossover of the a and c unit cell metrics in this compound.