Li-7(TeO3)(3)F: A Lithium Fluoride Tellurite with Large Second Harmonic Generation Responses and a Short Ultraviolet Cutoff Edge
Li-7(TeO3)(3)F: A Lithium Fluoride Tellurite with Large Second Harmonic Generation Responses and a Short Ultraviolet Cutoff Edge
复制标题
Li-7(TeO3)(3)F：具有大二次谐波产生响应和短紫外线截止边缘的氟化锂亚碲酸盐
DOI：
10.1021/acs.inorgchem.7b02670
复制
发表时间：
2017
影响因子：
4.6
通讯作者：
Mao Jiang-Gao
中科院分区：
文献类型：
--
作者：
Feng Jiang-He;Hu Chun-Li;Xia Hou-Ping;Kong Fang;Mao Jiang-Gao
在这里，强正电性的锂和电负性最强的氟与TeO 3基团的结合提供了第一个氟化碲酸锂，即Li 7（TeO 3）3F（P63），其通过固相反应合成。其结构特征是由LiO 3 F和LiO 4四面体组成的新型三维阴离子骨架[Li 7 O 9 F]12-，沿轴向有沿着的12元环的一维六角隧道，并被“孤立的”Li-TeO 3四面体填充。值得注意的是，该化合物显示出迄今为止报道的所有非中心对称金属碲酸盐中最大的带隙4.75 eV，以及强的二次谐波产生（SHG）响应（3 × KH 2 PO 4@1064 nm，0.2 × β-BaB 2 O 4@532 nm）和大的激光损伤阈值（73 × AgGa S 2）。此外，理论计算表明，LiO 4和LiO 3F四面体也贡献显着的SHG响应（约30%）。
Here, the combination of the strong electropositive lithium and the most electronegative fluorine with the TeO3group afforded the first lithium fluoride tellurite, namely, Li7(TeO3)3F (P63), which was synthesized by solid-state reactions. Its structure features a novel three-dimensional anionic framework of [Li7O9F]12–composed of LiO3F and LiO4tetrahedra with one-dimensional hexagonal tunnels of 12-membered rings along thec-axis, filled by the “isolated” ψ-TeO3tetrahedra. Notably, this compound displays the largest band gap of 4.75 eV among all of the non-centrosymmetric metal-tellurites reported so far, as well as strong second harmonic generation (SHG) responses (3 × KH2PO4@1064 nm, 0.2 × β-BaB2O4@532 nm) and a large laser damage threshold (73 × AgGaS2). Furthermore, theoretical calculations reveal that the LiO4and LiO3F tetrahedra also contribute significantly to the SHG response (∼30%).