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ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure
- Source :
- Journal of the American Chemical Society
- Publication Year :
- 2016
-
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.
- Subjects :
- Phase transition
Chemistry
Neutron diffraction
02 engineering and technology
General Chemistry
Type (model theory)
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Biochemistry
Catalysis
Synchrotron
0104 chemical sciences
Ion
law.invention
Crystallography
Colloid and Surface Chemistry
Transmission electron microscopy
law
Phase (matter)
X-ray crystallography
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 00027863
- Volume :
- 138
- Database :
- OpenAIRE
- Journal :
- J. Am. Chem. Soc.
- Accession number :
- edsair.doi.dedup.....39b165127433aaab21c76548254b8ce9