ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure

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

doi:10.1021/jacs.6b08635

ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure

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

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R3̅c) 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 closed 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.

Original language	English (US)
Pages (from-to)	15950-15955
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	138
Issue number	49
DOIs	https://doi.org/10.1021/jacs.6b08635
State	Published - Dec 14 2016
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Colloid and Surface Chemistry
General Chemistry
Catalysis

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Kuno, Y., Tassel, C., Fujita, K., Batuk, D., Abakumov, A. M., Shitara, K., Kuwabara, A., Moriwake, H., Watabe, D., Ritter, C., Brown, C. M., Yamamoto, T., Takeiri, F., Abe, R., Kobayashi, Y., Tanaka, K., & Kageyama, H. (2016). ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure. Journal of the American Chemical Society, 138(49), 15950-15955. https://doi.org/10.1021/jacs.6b08635

@article{56eea19fafb24a5ca04bdeed89b541fb,

title = "ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure",

abstract = "By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R3̅c) 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 closed 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.",

author = "Yoshinori Kuno and C{\'e}dric Tassel and Koji Fujita and Dmitry Batuk and Abakumov, {Artem M.} and Kazuki Shitara and Akihide Kuwabara and Hiroki Moriwake and Daichi Watabe and Clemens Ritter and Brown, {Craig M.} and Takafumi Yamamoto and Fumitaka Takeiri and Ryu Abe and Yoji Kobayashi and Katsuhisa Tanaka and Hiroshi Kageyama",

note = "Generated from Scopus record by KAUST IRTS on 2022-09-13",

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day = "14",

doi = "10.1021/jacs.6b08635",

language = "English (US)",

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Kuno, Y, Tassel, C, Fujita, K, Batuk, D, Abakumov, AM, Shitara, K, Kuwabara, A, Moriwake, H, Watabe, D, Ritter, C, Brown, CM, Yamamoto, T, Takeiri, F, Abe, R, Kobayashi, Y, Tanaka, K & Kageyama, H 2016, 'ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure', Journal of the American Chemical Society, vol. 138, no. 49, pp. 15950-15955. https://doi.org/10.1021/jacs.6b08635

TY - JOUR

T1 - ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure

AU - Kuno, Yoshinori

AU - Tassel, Cédric

AU - Fujita, Koji

AU - Batuk, Dmitry

AU - Abakumov, Artem M.

AU - Shitara, Kazuki

AU - Kuwabara, Akihide

AU - Moriwake, Hiroki

AU - Watabe, Daichi

AU - Ritter, Clemens

AU - Brown, Craig M.

AU - Yamamoto, Takafumi

AU - Takeiri, Fumitaka

AU - Abe, Ryu

AU - Kobayashi, Yoji

AU - Tanaka, Katsuhisa

AU - Kageyama, Hiroshi

N1 - Generated from Scopus record by KAUST IRTS on 2022-09-13

PY - 2016/12/14

Y1 - 2016/12/14

N2 - By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R3̅c) 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 closed 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.

AB - By using a high-pressure reaction, we prepared a new oxynitride ZnTaO2N that crystallizes in a centrosymmetric (R3̅c) 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 closed 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.

UR - https://pubs.acs.org/doi/10.1021/jacs.6b08635

UR - http://www.scopus.com/inward/record.url?scp=85006241371&partnerID=8YFLogxK

U2 - 10.1021/jacs.6b08635

DO - 10.1021/jacs.6b08635

M3 - Article

SN - 1520-5126

VL - 138

SP - 15950

EP - 15955

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 49

ER -

ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure

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