通过超宽139La固体核磁共振波谱研究层状La(OH)2NO3

doi:10.11938/cjmr20192755

波谱学杂志 ›› 2020, Vol. 37 ›› Issue (1): 76-85.doi: 10.11938/cjmr20192755

通过超宽¹³⁹La固体核磁共振波谱研究层状La(OH)₂NO₃

冯宗静¹, 杜亚平¹, 罗锋², 徐骏¹

1. 南开大学材料科学与工程学院/国家新材料研究院, 天津市稀土材料与应用重点实验室, 稀土与无机功能材料研究中心, 天津 300350;
2. IMDEA Nanoscience, Faraday 9, Ciudad Universitaria de Cantoblanco, Madrid 28049

收稿日期:2019-06-05 出版日期:2020-03-05 发布日期:2019-09-16
通讯作者: 杜亚平,Tel:18621310123,E-mail:ypdu@nankai.edu.cn;徐骏,Tel:18522736531,E-mail:junxu@nankai.edu.cn. E-mail:ypdu@nankai.edu.cn;junxu@nankai.edu.cn
基金资助:
国家自然科学基金青年基金资助项目（21904071）

An Ultrawide-Line ¹³⁹La Solid-State NMR Investigation of Layered La(OH)₂NO₃

FENG Zong-jing¹, DU Ya-ping¹, LUO Feng², XU Jun¹

1. Center for Rare Earth and Inorganic Functional Materials, Tianjin Key Laboratory for Rare Earth Materials and Applications, School of Materials Science and Engineering & National Institute for Advanced Materials, Nankai University, Tianjin 300350, China;
2. IMDEA Nanoscience, Faraday 9, Ciudad Universitaria de Cantoblanco, Madrid 28049, Spain

Received:2019-06-05 Online:2020-03-05 Published:2019-09-16

摘要/Abstract

摘要： 层状稀土氢氧化物是一类新型的稀土功能材料，本文采用固体核磁共振（SSNMR）方法研究了同时具备离子交换能力和非线性光学特性的层状La（OH）₂NO₃化合物，探讨了通过四极核CPMG（QCPMG）脉冲序列和变频谱图采集获取超宽¹³⁹La SSNMR谱图的方法，并描述了适用于此类实验的滤波方程和谱图重建方法.重建谱图同时包含四极核中心跃迁和卫星跃迁信息，本文使用QUEST软件对超宽¹³⁹La NMR谱图进行了模拟，获取的四极耦合常数C_Q和非对称因子η_Q均与CASTEP密度泛函理论计算值高度吻合.SSNMR实验结果证实层状La（OH）₂NO₃化合物属于非中心对称结构（P2₁），解决了对其结构长期以来存在的争论.

关键词: ¹³⁹La固体核磁共振, 超宽核磁共振波谱, 四极核, QCPMG脉冲, 层状化合物

Abstract: Layered rare earth hydroxides are new classes of functional materials. In this study, a layered La(OH)₂NO₃ compound having both ion-exchange capacity and non-linear optical property was studied by solid-state nuclear magnetic resonance (SSNMR) spectroscopy. The quadrupolar Carr-Purcell-Meiboom-Gill sequence (QCPMG) was used to acquire ¹³⁹La SSNMR sub-spectra with variable offsets, from which the ultrawide-line spectrum was reconstructed by co-addition after applying a filtering function. The ultrawide-line spectrum consisted of both center and satellite transition line shapes, which were also simulated with the QUEST software. The ¹³⁹La C_Q and η_Q values measured by SSNMR experiments agreed well with those calculated with the Cambridge Sequential Total Energy Package (CASTEP). The ¹³⁹La SSNMR results unambiguously indicated that the layered La(OH)₂NO₃ compound studied belongs to a non-centrosymmetric space group of P2₁.

Key words: ¹³⁹La solid-state NMR, ultrawide-line NMR spectrum, quadrupole nucleus, QCPMG pulse sequence, layered compounds

中图分类号:

O482.53

冯宗静, 杜亚平, 罗锋, 徐骏. 通过超宽¹³⁹La固体核磁共振波谱研究层状La(OH)₂NO₃[J]. 波谱学杂志, 2020, 37(1): 76-85.

FENG Zong-jing, DU Ya-ping, LUO Feng, XU Jun. An Ultrawide-Line ¹³⁹La Solid-State NMR Investigation of Layered La(OH)₂NO₃[J]. Chinese Journal of Magnetic Resonance, 2020, 37(1): 76-85.

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通过超宽¹³⁹La固体核磁共振波谱研究层状La(OH)₂NO₃

An Ultrawide-Line ¹³⁹La Solid-State NMR Investigation of Layered La(OH)₂NO₃

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