High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-06-24 DOI:10.1093/chemle/upae113

Shumma Kozaki, Yao Yuan, Hiroki Ubukata, Zefeng Wei, Tatsuya Tsumori, Shuto Asano, Ken Niwa, Masashi Hasegawa, Hiroshi Kageyama

引用次数: 0

Abstract

The structural properties of NbON oxynitride under high pressure were investigated through in situ synchrotron X-ray diffraction (SXRD) up to 43 GPa. It was found that the bulk modulus of baddeleyite NbON (290 GPa) is larger than that of ZrO2 (150 GPa), indicating that the introduction of highly covalent nitrogen imparts greater stiffness. Furthermore, SXRD patterns reveal the emergence of a peak signaling a new crystalline phase above around 20 GPa. This is in contrast to TaON, where diffraction patterns only show an increase in background beyond 33 GPa. First-principle calculations suggest that the high-pressure phase adopts an orthorhombic cotunnite-type structure, distinguishing it from the oxide counterparts, wherein the ambient pressure phase transforms to a cotunnite structure via an orthorhombic-I structure.

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氧化铌氮化物的高压 X 射线研究：从巴德利特结构直接过渡到阳起石结构

通过高达 43 GPa 的原位同步辐射 X 射线衍射 (SXRD) 研究了 NbON 氧化物在高压下的结构特性。研究发现，巴氏氮化物的体积模量（290 GPa）大于氧化锆的体积模量（150 GPa），这表明高共价氮的引入带来了更大的刚度。此外，SXRD 图谱显示，在约 20 GPa 以上出现了一个峰值，标志着一种新的结晶相。这与 TaON 形成鲜明对比，后者的衍射图样只显示出 33 GPa 以上的背景增加。第一原理计算表明，高压相采用的是正方晶阳起石型结构，有别于氧化物对应相，后者的常压相通过正方晶 I 结构转变为阳起石结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.