Huang Chunmei, Mutailipu Miriding, Zhang Fangfang, Griffith Kent J, Hu Cong, Yang Zhihua, Griffin John M, Poeppelmeier Kenneth R, Pan Shilie
CAS Key Laboratory of Functional Materials and Devices for Special Environments, Urumqi, China.
Xinjiang Technical Institute of Physics & Chemistry, CAS, Urumqi, China.
Nat Commun. 2021 May 10;12(1):2597. doi: 10.1038/s41467-021-22835-4.
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 BO and tetrahedral BO units, which polymerize into superstructural motifs. Herein, a mixed metal KBa(BO)(BO) with linear BO 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. B 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 BO structural units. The full anisotropic shift and quadrupolar tensors of linear BO were extracted from KBa(BO)(BO) containing BO, BO, and BO and serve as guides to the identification of this powerful moiety in future and, potentially, previously-characterized borate minerals, ceramics, and glasses.
已发现并表征了3900多种晶体硼酸盐，包括硼酸盐矿物和合成无机硼酸盐，此外还有大量具有重要工业价值的含硼玻璃。在这些化合物中，99.9%仅包含传统的三角形BO₃和四面体BO₄单元，它们聚合成超结构基序。在此，获得了一种具有线性BO₂结构单元的混合金属KBa(BO₂)(BO₃)，拓展了结构多样性的边界，并为光学材料设计中实现双折射的最大阈值提供了直接策略。¹¹B固态核磁共振（NMR）是研究玻璃和光学材料的常用工具；在此，基于密度泛函理论的NMR晶体学指导了对BO₂结构单元的直接表征。从含有BO₂、BO₃和BO₄的KBa(BO₂)(BO₃)中提取了线性BO₂的全各向异性位移和四极张量，为未来识别这一强大基团以及潜在地识别先前表征的硼酸盐矿物、陶瓷和玻璃提供了指导。
