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Structural Evolution in BiNbO4
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DOI：10.1021/acs.inorgchem.1c00149.png)
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Abstract
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The sequence of transitions between different phases of BiNbO4 has been thoroughly investigated and clarified using thermal analysis, high-resolution neutron diffraction, and Raman spectroscopy. The theoretical optical phonon modes of the a-phase have been calculated. Based on thermoanalytical data supported by density functional theory (DFT) calculations, the beta-phase is proposed to be metastable, while the alpha- and gamma-phases are stable below and above 1040 degrees C, respectively. Accurate positional parameters for oxygen positions in the three main polymorphs (alpha, beta, and gamma) are presented and the structural relationships between these polymorphs are discussed. Even though no significant changes, only relaxation phenomena, are observed in the dielectric behavior of alpha-BiNbO4 below 1000 degrees C, evidence of two further subtle transitions at similar to 350 and 600 degrees C is presented through careful analysis of structural parameters from variable temperature neutron diffraction measurements. Such phase variations are also evident in the phonon modes in Raman spectra and supported by changes in the thermoanalytical data. These subtle transitions may correspond to the previously proposed antiferroelectric to ferroelectric and ferroelectric to paraelectric phase transitions, respectively.
Keywords:
CRYSTAL-STRUCTURE
SINGLE-CRYSTALS
THIN-FILMS
CERAMICS
FERROELECTRICS
SHIFT
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