Jia Ying-Jie, Chen Yi-Gang, Wang Ting, Guo Yao, Guan Xiao-Fang, Zhang Xian-Ming
Key Laboratory of Magnetic Molecules and Magnetic Information Material of Ministry of Education, School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, China.
Department of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, China.
Dalton Trans. 2019 Jul 21;48(27):10320-10326. doi: 10.1039/c9dt01573f. Epub 2019 Jun 18.
Two new alkali-metal bismuth iodates KBi(IO)(OH) (1) and NaBi(IO) (2) have been synthesized by a hydrothermal method via tuning of alkali-metal ions. Compound 1 crystallizes in the space group P1[combining macron] and features a [Bi(IO)(OH)] chain with eight-membered Bi-O-I-O-Bi-O-I-O rings. The [Bi(IO)(OH)] chain consists of paddlewheel-like dimeric Bi(OH)(IO) units linked by IO pairs. Compound 2 in the polar space group Cc features a [Bi(IO)] double layer with BiI eight-membered rings (8-MRs). NaBi(IO) exhibits a strong second harmonic generation (SHG) response of ∼5.0 × KDP (KHPO) and a wide transmittance window (0.4-12 μm), and structure analyses and theoretical calculations reveal that polarization results mainly from the proper alignment of the IO groups. The calculated electronic structure based on the DFT method indicates that the BiO and IO groups dominate their optical properties.
通过调节碱金属离子，采用水热法合成了两种新型碱金属铋碘酸盐KBi(IO)(OH)（1）和NaBi(IO)（2）。化合物1结晶于空间群P1[上加横线]，其特征是具有由八元Bi-O-I-O-Bi-O-I-O环组成的[Bi(IO)(OH)]链。[Bi(IO)(OH)]链由通过IO对连接的桨轮状二聚体Bi(OH)(IO)单元组成。极性空间群Cc中的化合物2具有由BiI八元环（8-MRs）组成的[Bi(IO)]双层。NaBi(IO)表现出约5.0×KDP（KHPO）的强二次谐波产生（SHG）响应和宽透射率窗口（0.4 - 12μm），结构分析和理论计算表明极化主要源于IO基团的适当排列。基于密度泛函理论（DFT）方法计算的电子结构表明，BiO和IO基团主导其光学性质。
