Solid-state nuclear magnetic resonance of spin-9/2 nuclei 115In and 209Bi in functional inorganic complex oxides,Magnetic Resonance in Chemistry

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Solid-state nuclear magnetic resonance of spin-9/2 nuclei 115In and 209Bi in functional inorganic complex oxides
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2021-06-03 , DOI: 10.1002/mrc.5183
Kent J Griffith ₁ , Fenghua Ding ₁ , Steven Flynn ₁

Affiliation

Indium and bismuth are technologically important elements, in particular as oxides for optoelectronic applications. ¹¹⁵In and ²⁰⁹Bi are both I = 9/2 nuclei with high natural abundances and moderately high frequencies but large nuclear electric quadrupole moments. Leveraging the quadrupolar interaction as a measure of local symmetry and polyhedral distortions for these nuclei could provide powerful insights on a range of applied materials. However, the absence of reported nuclear magnetic resonance (NMR) parameters on these nuclei, particularly in oxides, hinders their use by the broader materials community. In this contribution, solid-state ¹¹⁵In and ²⁰⁹Bi NMR of three recently discovered quaternary bismuth or indium oxides are reported, supported by density functional theory calculations, numerical simulations, diffraction and additional multinuclear (²⁷Al, ^69,71Ga, and ¹²¹Sb) solid-state NMR measurements. The compounds LiIn₂SbO₆, BiAlTeO₆, and BiGaTeO₆ are measured without special equipment at 9.4 T, demonstrating that wideline techniques such as the QCPMG pulse sequence and frequency-stepped acquisition can enable straightforward extraction of quadrupolar tensor information in I = 9/2 ¹¹⁵In and ²⁰⁹Bi even in sites with large quadrupolar coupling constants. Relationships are described between the NMR observables and local site symmetry. These are amongst the first reports of the NMR parameters of ¹¹⁵In, ¹²¹Sb, and ²⁰⁹Bi in oxides.

中文翻译：

功能性无机复合氧化物中自旋 9/2 核 115In 和 209Bi 的固态核磁共振

铟和铋是技术上重要的元素，特别是作为光电应用的氧化物。¹¹⁵ In 和²⁰⁹ Bi 都是I = 9/2 核，自然丰度高，频率适中，但核电四极矩大。利用四极相互作用作为这些核的局部对称性和多面体畸变的度量，可以为一系列应用材料提供强有力的见解。然而，由于缺乏关于这些原子核的核磁共振 (NMR) 参数，特别是在氧化物中，阻碍了它们被更广泛的材料社区使用。在这个贡献中，固态¹¹⁵ In 和²⁰⁹报告了三个最近发现的四元铋或氧化铟的 Bi NMR，得到了密度泛函理论计算、数值模拟、衍射和其他多核（²⁷ Al、^69,71 Ga 和¹²¹ Sb）固态 NMR 测量的支持。化合物 LiIn ₂ SbO ₆、BiAlTeO ₆和 BiGaTeO ₆在 9.4 T 下无需特殊设备即可测量，表明 QCPMG 脉冲序列和频率步进采集等宽线技术可以直接提取I = 9/ 中的四极张量信息2 ¹¹⁵和²⁰⁹Bi 甚至在具有大四极耦合常数的位点。描述了 NMR 观测值和局部站点对称性之间的关系。这些是氧化物中¹¹⁵ In、¹²¹ Sb 和²⁰⁹ Bi的 NMR 参数的首次报告。

更新日期：2021-06-03

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