Expanding the chemistry of borates with functional [BO(2)](-) anions.
Expanding the chemistry of borates with functional [BO(2)](-) anions.
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用功能性[BO（2）]（-）阴离子扩展硼酸盐的化学。
DOI：
10.1038/s41467-021-22835-4
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发表时间：
2021-05-10
影响因子：
16.6
通讯作者：
Pan S
中科院分区：
文献类型：
--
作者：
Huang C;Mutailipu M;Zhang F;Griffith KJ;Hu C;Yang Z;Griffin JM;Poeppelmeier KR;Pan S
已经发现和表征了超过3900种晶体硼酸盐，包括硼酸盐矿物和合成无机硼酸盐，以及大量工业上重要的含硼玻璃。在这些化合物中，99.9%的化合物只含有传统的三角形BO 3和四面体BO 4单元，这些单元嵌入到超结构基序中。本文中，获得了具有线性BO 2结构单元的混合金属K5 Ba 2（B10 O 17）2（BO 2），推动了结构多样性的边界，并为光学材料设计提供了朝向最大双折射阈值的直接策略。11B固态核磁共振（NMR）是研究玻璃和光学材料的普遍工具;在这里，基于密度泛函理论的NMR晶体学指导了BO 2结构单元的直接表征。从含有BO 2、BO 3和BO 4的K5 Ba 2（B10 O 17）2（BO 2）中提取了线性BO 2的完全各向异性位移和四极张量，并作为未来识别这种强大部分的指南，以及潜在的先前表征的硼酸盐矿物、陶瓷和玻璃。硼酸盐提供了扩展的结构多样性，并有希望在不同的应用。在这里，作者报告了具有线性BO 2单元的硼酸盐以及NMR光谱表征，其为多晶和非晶样品中BO 2单元的鉴定提供了定量基础。
More than 3900 crystalline borates, including borate minerals and synthetic inorganic borates, in addition to a wealth of industrially-important boron-containing glasses, have been discovered and characterized. Of these compounds, 99.9 % contain only the traditional triangular BO3 and tetrahedral BO4 units, which polymerize into superstructural motifs. Herein, a mixed metal K5Ba2(B10O17)2(BO2) with linear BO2 structural units was obtained, pushing the boundaries of structural diversity and providing a direct strategy toward the maximum thresholds of birefringence for optical materials design. 11B solid-state nuclear magnetic resonance (NMR) is a ubiquitous tool in the study of glasses and optical materials; here, density functional theory-based NMR crystallography guided the direct characterization of BO2 structural units. The full anisotropic shift and quadrupolar tensors of linear BO2 were extracted from K5Ba2(B10O17)2(BO2) containing BO2, BO3, and BO4 and serve as guides to the identification of this powerful moiety in future and, potentially, previously-characterized borate minerals, ceramics, and glasses. Borates offer extended structural diversity and promise in diverse applications. Here the authors report a borate with linear BO2 units as well as NMR spectroscopy characterization that provides a quantitative basis for identification of BO2 units in polycrystalline and non-crystalline samples.