CsHfF4(IO3): A Hafnium Iodate Exhibiting a Strong Second-Harmonic-Generation Effect and a Wide Band Gap Achieved by Mixed-Ligand Acentric Coordination,Inorganic Chemistry

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CsHfF4(IO3): A Hafnium Iodate Exhibiting a Strong Second-Harmonic-Generation Effect and a Wide Band Gap Achieved by Mixed-Ligand Acentric Coordination
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-02-15 , DOI: 10.1021/acs.inorgchem.3c00189
Yu Huang _{1,

2} , Bing-Xuan Li ₁ , Chun-Li Hu ₁ , Bing-Ping Yang _{1,

3} , Jiang-Gao Mao _{1,

3}

Affiliation

A new polar hafnium iodate, CsHfF₄(IO₃), was successfully designed and synthesized by integrating fluorinated hafnium–oxygen polyhedra (HfF₆O₂) and IO₃^– anionic functional groups. Owing to the weak electronic effect of Hf⁴⁺ and the bond-network-induced out-of-center distortion of the HfF₆O₂ dodecahedra, CsHfF₄(IO₃) achieves a good balance between a strong second-harmonic-generation effect (3.5 × KH₂PO₄) and a rather large band gap (4.47 eV), which is the largest among the d⁰ transition-metal iodates. In addition, CsHfF₄(IO₃) possesses a wide transparent region (0.27–9.9 μm), a large birefringence for phase-matching (0.161), and a high laser-induced damage threshold (55.41 MW cm^–2, 26 × AgGaS₂) and is nonhygroscopic. This work indicates that the integration of mixed-ligand acentric coordination polyhedra and functional groups containing lone electron pairs is an effective strategy for developing novel inorganic nonlinear-optical materials with balanced overall properties.

中文翻译：

CsHfF4(IO3)：一种具有强二次谐波产生效应和通过混合配体偏心配位实现的宽带隙的碘酸铪

_{通过整合氟化铪-氧多面体(HfF 6} O ₂ )和IO ₃^-阴离子官能团_，成功设计合成了一种新型极性碘酸铪CsHfF ₄ (IO 3 )。由于Hf ^{4+的弱电子效应和HfF}₆ O ₂十二面体的键网络引起的偏心畸变，CsHfF ₄ (IO ₃ )在强烈的二次谐波产生效应之间取得了良好的平衡(3.5 × KH ₂ PO ₄ ) 和相当大的带隙 (4.47 eV)，这是 d ^{0中最大的}过渡金属碘酸盐。此外，CsHfF ₄ (IO ₃ ) 具有宽透明区域 (0.27–9.9 μm)、用于相位匹配的大双折射 (0.161) 和高激光诱导损伤阈值 (55.41 MW cm ^–2 , 26 × AgGaS ₂ ) 并且不吸湿。这项工作表明，混合配体偏心配位多面体和含有孤电子对的官能团的整合是开发具有平衡综合性能的新型无机非线性光学材料的有效策略。

更新日期：2023-02-15

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