极相NaNbO(3):通过粉末衍射,固态NMR和第一原则计算的综合研究
Karen E Johnston1, Chiu C Tang, Julia E Parker
1School of Chemistry and EaStCHEM, University of St. Andrews, UK.
Journal of the American Chemical Society
|June 5, 2010
概括
研究人员使用sol-gel方法合成了酸 (NaNbO3) 的新型极相. 这一新阶段,与已知的多态形态相结合,具有特征,揭示了不同的位和潜在的微妙扭曲.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
背景情况:
- 酸 (NaNbO3) 是一种矿氧化物,在电子产品中具有潜在的应用.
- 之前的研究主要集中在正交相 (Pbcm) 上.
- 其他多态体的存在和特征,特别是极相,仍然是积极研究的领域.
研究的目的:
- 合成和描述NaNbO3.3的新型极相.
- 为了研究这个极相的结构和结晶学特性.
- 为了比较极相与成熟的正弦相相.
主要方法:
- 对于极相的Sol-gel合成.
- 高分辨率的X射线和中子粉衍射.
- (23) 一个多个量子魔法角旋转 (MQ MAS) 的NMR光谱.
- 测量第二波代 (SHG) 测量.
- 密度函数理论 (DFT) 的计算.
- 传统的固态合成和盐技术用于比较研究.
主要成果:
- 通过sol-gel技术成功合成了NaNbO3的极相.
- 描述揭示了两种不同的Na位点,在极地和正极相.
- 极相被分配到正方体空间组P2(1)ma中,有潜在的微妙单临床扭曲,通过衍射数据表明.
- 固态合成经常产生极相和Pbcm相的混合物,其比率取决于反应条件.
- 纯Pbcm阶段是通过使用融盐技术消除极性多态体而获得的.
结论:
- 一个新的NaNbO3极相已被确定和描述.
- NaNbO3的结构复杂性包括具有明显结晶学特征的多重多态.
- 了解这些阶段对于为特定应用量身定制材料特性至关重要.
- 控制的合成途径对于获得NaNbO3.3的纯相至关重要.
相关概念视频
Other Nuclides: 31P, 19F, 15N NMR
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a high...
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a high...
¹H NMR: Complex Splitting
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.


