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ZnTaO2N: Stabilized High-Temperature LiNbO3-Type Structure



Yoshinori Kuno, Cedric Tassel, Koji Fujita, Dmitry Batuk, Artem M. Abakumov, Kazuki Shitara, Akihide Kuwabara, Hiroki Moriwake, Daichi Watabe, Clemens Ritter, Craig Brown, Takafumi Yamamoto, Fumitaka Takeiri, Ryu Abe, Yoji Kobayashi, Katsuhisa Tanaka, Hiroshi Kageyama


By using a high pressure reaction, we prepared a new oxynitride ZnToO2N that crystallizes in a centrosymmetric (R-3c)high-temperature LiNbO3-type structure (HTLN-type). The stabilization of the HTLN-type structure down to low temperatures (at least 20 K) makes it possible to investigate not only the stability of this phase, but also the phase transition to a non-centrosymmetric (R3c) LINbO3-type structure (LN-type) which is yet to be clarified. Synchrotron and neutron diffraction studies in combination with transmission electron microscopy show that Zn is located at a disordered 12c site instead of 6a, implying an order-disorder mechanism of the phase transition. It is found that the covalent nature of Zn, as well as the high valent Ta5+ ion, is responisblefor the stabilization of HTLN-type structure, affording a novel quasi-triangular ZnO2N coordination. Interestingly, only 3% of Zn substitution for MnTaO2N induces a phase transition from Ln- to HTLN-type structure, implying the proximity in energy between the two structural types, which is supported by the first principles calculations.
Journal of the American Chemical Society


neutron diffraction, x-ray diffraction, structure, oxynitride


Kuno, Y. , Tassel, C. , Fujita, K. , Batuk, D. , Abakumov, A. , Shitara, K. , Kuwabara, A. , Moriwake, H. , Watabe, D. , Ritter, C. , Brown, C. , Yamamoto, T. , Takeiri, F. , Abe, R. , Kobayashi, Y. , Tanaka, K. and Kageyama, H. (2016), ZnTaO<sub>2</sub>N: Stabilized High-Temperature LiNbO<sub>3</sub>-Type Structure, Journal of the American Chemical Society, [online], (Accessed December 2, 2023)
Created November 17, 2016, Updated October 12, 2021