State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter , Chinese Academy of Sciences , Fuzhou 350002 , People's Republic of China.
Inorg Chem. 2019 Feb 18;58(4):2833-2839. doi: 10.1021/acs.inorgchem.8b03479. Epub 2019 Jan 28.
Three new acentric Sc-based borates, KACaSc(BO) (A = Li, Na, LiNa; space group R32), have been obtained and characterized. They are isostructural, and all exhibit three-dimensional [Sc(BO)] anionic architecture composed of BO clusters and ScO octahedra with the alkali- and alkaline-earth-metal cations occupying the cavities and keeping the charge balance. These compounds possess moderate second-harmonic-generation (SHG) responses (∼0.2×β-BaBO at 532 nm and ∼0.4×KHPO at 1064 nm) with phase-matching abilities and importantly display short cutoff edges below 200 nm. Furthermore, the relationship between the crystal structure and the SHG property has also been discussed based on the theoretical calculations.
三种新型非中心 Sc 基硼酸盐 KACaSc(BO)（A = Li、Na、LiNa；空间群 R32）已经被合成并进行了结构表征。它们是同构的，均具有由 BO 簇和 ScO 八面体组成的三维[Sc(BO)]阴离子结构，其中碱金属和碱土金属阳离子占据孔道，保持电荷平衡。这些化合物具有适度的二次谐波产生（SHG）响应（在 532nm 处约为 0.2×β-BaBO，在 1064nm 处约为 0.4×KHPO），具有相位匹配能力，并且重要的是在 200nm 以下具有短截止边缘。此外，还基于理论计算讨论了晶体结构与 SHG 性能之间的关系。
