Abakumov, Artem M.

Abe, Ryu

Batuk, Dmitry

Brown, Craig M.

Fujita, Koji

Kageyama, Hiroshi

Kobayashi, Yoji

Kuno, Yoshinori

Kuwabara, Akihide

Moriwake, Hiroki

Ritter, Clemens

Shitara, Kazuki

Takeiri, Fumitaka

Tanaka, Katsuhisa

Tassel, Cedric

Watabe, Daichi

Yamamoto, Takafumi

Abstract: By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R (3) over barc) 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 noncentrosymmetric (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 dosed d-shell of Zn2+, as well as the high-valent Ta5+ ion, is responsible for the stabilization of the HTLN-type structure, affording a novel quasitriangular ZnO2N coordination. Interestingly, only 3% 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

Institutional Repository Universiteit Antwerpen

<tex>ZnTaO_{2}N$</tex> : stabilized high-temperature <tex>LiNbO_{3}$</tex>-type structure

<tex>ZnTaO_{2}N $</tex> : stabilized high-temperature <tex>LiNbO_{3}$ </tex>-type structure

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Institutional Repository Universiteit Antwerpen

<tex>ZnTaO_{2}N</tex>:stabilizedhigh−temperature<tex>LiNbO3</tex> : stabilized high-temperature <tex>LiNbO_{3}</tex>:stabilizedhigh−temperature<tex>LiNbO3​</tex>-type structure

Abstract

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Institutional Repository Universiteit Antwerpen

<tex>ZnTaO_{2}N $</tex> : stabilized high-temperature <tex>LiNbO_{3}$ </tex>-type structure