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RESEARCH PAPER · Angewandte Chemie International Edition · 2024

An Unprecedented [BO2]‐Based Deep‐Ultraviolet Transparent Nonlinear Optical Crystal by Superhalogen Substitution

Shuai Liu, Xingxing Jiang, Qi Lu, Yilei Hu, Kaining Duanmu, Chao Wu, Zheshuai Lin, Zhipeng Huang, Mark Graeme Humphrey, Chi Zhang

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An Unprecedented [BO2]‐Based Deep‐Ultraviolet Transparent Nonlinear Optical Crystal by Superhalogen SubstitutionOriginalLarge optical anisotropy in noncentrosymmetric phosphate with pseudo 2D intercalated layer16(C3N2H5)B3O3F2(OH)2: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation25SbO(OH)2(IO3): The First Polar Sb5+‐Iodate with a Strong Second‐Harmonic Generation Response and a Wide Bandgap8Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Strategically designed anisotropic organic–inorganic metal halides (OIMHs) with superior balance between bandgap and birefringence12Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance2CsBO(OH) 2 : a new hydroxyborate with the rare [BO(OH) 2 ] group and a deep ultraviolet cutoff edge3Deep-ultraviolet sulfamate halides with halogen-centered secondary building units for enhanced optical anisotropy4Non-centrosymmetric structures designed rationally via a “dimensionality addition” strategy toward the promising nonlinear optical family [A–X][In–Se] (A = K/Ba and Rb/Ba; X = Cl and Br)13Two mixed P–O anionic phosphates with a distinctive structural transformation and deep ultraviolet cutoff edge0Substituent Effect of Superhalogens on the Metallodrug IMeAuCl: A DFT Study1Polar [ NH ( CH2SO3 )2]2− Dimers Enable the First Promising Iminodimethanesulfonate with Nonlinear Optical Properties and Wide UV Transparency19Na[B3IO7(OH)] and Na2[B4IO9](IO3): Explorations of Boroiodates with Strong Second Harmonic Generation Response and Large Birefringence54Breaking the Natural Tendency of Deep‐UV Polyborate Anion Clusters to Inducing Strong Optical Anisotropy13Improving the Performance of Birefringent Crystals by Molecular Assembly Strategy in the Solar‐Blind UV Region14Controllable Synthesis of a Strong Ultraviolet Nonlinear Optical Crystal by Tailoring the Lead Oxychloride Polyhedron3Dual Chemical Scissors Strategy Enables 1D Antimony Selenates with Ultraviolet Nonlinear Optical Properties35Dual Chemical Scissors Strategy Enables 1D Antimony Selenates with Ultraviolet Nonlinear Optical Properties6Research on Nonlinear Optical Materials Based on BO 3 and BO 4 Hydroxy Tetraborates4Na6(SO4)2SiF6: A Stable Sulfate Fluosilicate with Wide Deep-Ultraviolet Transparency Window and Strong Second-Harmonic Generation Response4Hydrogen-bond-driven noncentrosymmetric structure formation in π-conjugated (C3H7N6)(IO3): achieving both strong SHG response and wide bandgap5Hydroxyl-induced structural reconstruction: two new potassium hepta-borates with deep-UV transparency and enhanced birefringence1High resolution photoelectron imaging of cryogenically cooled alkaline-earth metal complexes with the BO 2 superhalogen, MBO 2 − (M = Ca, Sr, Ba)2Probing structural trends in neutral boron oxide clusters by potassium-tagged infrared photodissociation spectroscopy0Dimensionality Engineering of Fluorozirconium Phosphates for Deep-UV-Transparent Crystals with Enhanced Second-Harmonic Generation and Birefringence10Strong Optical Nonlinearity in Polar Hypophosphites via Chiral Cation Assembly1Charge Compensation via Heterovalent Cation Disorder for Birefringence Modulation to Design UV Nonlinear Optical Crystal0From Coplanarity to Coaxiality: A Linearity-Oriented Design Paradigm for Ultrahigh Ultraviolet Birefringent Inorganic Crystals4Accelerating the Discovery of Superhalogens via Physics-Informed Graph Neural Networks1Unlocking Hidden Potential via Reprogrammed Mineral Structures: How Anionic Transformation Achieves Ultraviolet Nonlinear Optical Performance0Influence of the Cation Size on Symmetry Breaking and Optical Performances in Ae2Mg3(BO3)2F4 (Ae = Sr, Ba)0Cation‐Regulated [CH 3 BO 2 F]‐Derived Borates: Synergistic Fluorination and Organic Functionalization for High‐Birefringence UV NLO Materials0

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  1. Large optical anisotropy in noncentrosymmetric phosphate with pseudo 2D intercalated layer

    Inorganic Chemistry Frontiers · 2024-01-01

    Qiao Xia, Xingxing Jiang, Qi Lu, Chao Wu, Zheshuai Lin, Zhipeng Huang, Mark Graeme Humphrey, Kazuyuki Tatsumi, Chi Zhang

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  2. (C3N2H5)B3O3F2(OH)2: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation

    Small Structures · 2024-07-28

    Chenhui Hu, Chunjie Shen, Huan Zhou, Jian Wei Han, Zhihua Yang, Kenneth Reinhard Poeppelmeier, Feng Zhang, Shilie Pan

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  3. SbO(OH)2(IO3): The First Polar Sb5+‐Iodate with a Strong Second‐Harmonic Generation Response and a Wide Bandgap

    Small · 2024-10-27

    Mengya Ji, Yilin Li, Chun‐Li Hu, Jin Chen, Bingxuan Li, Jiang‐Gao Mao

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  4. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  5. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  6. Strategically designed anisotropic organic–inorganic metal halides (OIMHs) with superior balance between bandgap and birefringence

    Inorganic Chemistry Frontiers · 2024-12-16

    Mingchang Wang, Huaiyu Wu, Miao‐Bin Xu, Jiajia Li, Ke‐Zhao Du, Jin Chen

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  7. Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance

    Journal of Materials Chemistry C · 2025-01-01

    Ke Li, Abudukadi Tudi, Congwei Xie, Wenqi Jin, Linlin Liu, Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  8. CsBO(OH) 2 : a new hydroxyborate with the rare [BO(OH) 2 ] group and a deep ultraviolet cutoff edge

    Chemical Communications · 2025-01-01

    Jinbin Fan, Luyong Zhang, Zilong Chen, Huimin Li, Zhihua Yang, Yun Mo Yang, Fangfang Zhang, Shilie Pan

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  9. Deep-ultraviolet sulfamate halides with halogen-centered secondary building units for enhanced optical anisotropy

    Inorganic Chemistry Frontiers · 2025-01-01

    Xuefei Wang, Qingwen Zhu, Yunseung Kuk, H. W. Chen, Qi Wu, Qun Jing, Kang Min Ok

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  10. Non-centrosymmetric structures designed rationally via a “dimensionality addition” strategy toward the promising nonlinear optical family [A–X][In–Se] (A = K/Ba and Rb/Ba; X = Cl and Br)

    Materials Horizons · 2025-01-01

    Shao‐Min Pei, Fan Wu, Ming‐Shu Zhang, Wen‐Fa Chen, Xiao‐Ming Jiang, Bin‐Wen Liu, Guo‐Cong Guo

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  11. Two mixed P–O anionic phosphates with a distinctive structural transformation and deep ultraviolet cutoff edge

    Dalton Transactions · 2025-01-01

    Lei Wu, Hongyu Huang, Jialong Wang, Qun Jing, Yi Huang, Xuebin Yu, Zhaohui Chen

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  12. Substituent Effect of Superhalogens on the Metallodrug IMeAuCl: A DFT Study

    ChemPhysChem · 2025-03-04

    Xin Min Cheng, Bin Liu, Jinghua Chen, Wei‐Ming Sun

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  13. Polar [ NH ( CH2SO3 )2]2− Dimers Enable the First Promising Iminodimethanesulfonate with Nonlinear Optical Properties and Wide UV Transparency

    Chinese Journal of Chemistry · 2025-03-25

    Yipeng Song, Yuexin Zhang, Yanqiang Li, Zhiyong Bai, Weiqi Huang, Kunpeng Wang, Sangen Zhao, Junhua Luo

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  14. Na[B3IO7(OH)] and Na2[B4IO9](IO3): Explorations of Boroiodates with Strong Second Harmonic Generation Response and Large Birefringence

    Journal of the American Chemical Society · 2025-04-07

    Ya-Lan Deng, Chun‐Li Hu, Xiang Xu, Mingzhi Zhang, Jiang‐Gao Mao

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  15. Breaking the Natural Tendency of Deep‐UV Polyborate Anion Clusters to Inducing Strong Optical Anisotropy

    Small · 2025-04-24

    Ziqi Chen, Changyou Liu, Zhi Li, Juanjuan Lu, Junjie Li, Zhihua Yang, Shilie Pan, Miriding Mutailipu

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  16. Improving the Performance of Birefringent Crystals by Molecular Assembly Strategy in the Solar‐Blind UV Region

    Small · 2025-05-05

    Guangsheng Xu, Chenhui Hu, Huimin Li, Juanjuan Lu, Zhihua Yang, Jian Wei Han, Shilie Pan

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  17. Controllable Synthesis of a Strong Ultraviolet Nonlinear Optical Crystal by Tailoring the Lead Oxychloride Polyhedron

    Inorganic Chemistry · 2025-05-28

    Senfu Lei, Xiangyu Zhang, Wen-Xiu Bao, Ruibiao Fu, Shuangcheng Li, Jialin Zeng, Yiting Luo, Zuju Ma

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  18. Dual Chemical Scissors Strategy Enables 1D Antimony Selenates with Ultraviolet Nonlinear Optical Properties

    Angewandte Chemie International Edition · 2025-06-20

    Xuehua Dong, Ling Huang, Hongmei Zeng, Zhien Lin, Kang Min Ok, Guohong Zou

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  19. Dual Chemical Scissors Strategy Enables 1D Antimony Selenates with Ultraviolet Nonlinear Optical Properties

    Angewandte Chemie · 2025-06-20

    Xuehua Dong, Ling Huang, Hongmei Zeng, Zhien Lin, Kang Min Ok, Guohong Zou

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  20. Research on Nonlinear Optical Materials Based on BO 3 and BO 4 Hydroxy Tetraborates

    Advanced Optical Materials · 2025-09-15

    Shuai An, Bailin Chen, Fangfang Zhang, Xueling Hou, Shilie Pan

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  21. Na6(SO4)2SiF6: A Stable Sulfate Fluosilicate with Wide Deep-Ultraviolet Transparency Window and Strong Second-Harmonic Generation Response

    Chemistry of Materials · 2025-10-02

    Zilong Geng, Zuju Ma, Ruibiao Fu, Xintao Wu

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  22. Hydrogen-bond-driven noncentrosymmetric structure formation in π-conjugated (C3H7N6)(IO3): achieving both strong SHG response and wide bandgap

    Science China Chemistry · 2025-10-21

    Yu-Wei Kang, Chun‐Li Hu, Jiang‐Gao Mao

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  23. Hydroxyl-induced structural reconstruction: two new potassium hepta-borates with deep-UV transparency and enhanced birefringence

    Inorganic Chemistry Frontiers · 2025-11-15

    Meng Cheng, Wenbin Zhang, Wenqi Jin, Артем Ромаевич Оганов, Zhihua Yang, Shilie Pan

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  24. High resolution photoelectron imaging of cryogenically cooled alkaline-earth metal complexes with the BO 2 superhalogen, MBO 2 − (M = Ca, Sr, Ba)

    Chemical Science · 2025-12-15

    Han-Wen Gao, Jie Hui, Xin-Yu Zhang, Lai-Sheng Wang

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  25. Probing structural trends in neutral boron oxide clusters by potassium-tagged infrared photodissociation spectroscopy

    Physical Chemistry Chemical Physics · 2026-01-01

    Jiaye Jin, Guanjun Wang, Mingfei Zhou

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  26. Dimensionality Engineering of Fluorozirconium Phosphates for Deep-UV-Transparent Crystals with Enhanced Second-Harmonic Generation and Birefringence

    Journal of the American Chemical Society · 2026-03-26

    Yuexin Zhang, Yipeng Song, Zhiyong Bai, Zhou Yuan, Wei Huang, Ji Qi, Xinwei Zhou, Sangen Zhao, Ling Chen, Kang Min Ok, Junhua Luo

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  27. Strong Optical Nonlinearity in Polar Hypophosphites via Chiral Cation Assembly

    Chemistry of Materials · 2026-04-21

    Yiran Zhang, Qiao Xia, Xiaotian Zhang, Zhipeng Huang, Mark Graeme Humphrey, Liming Cheng, Kasper Moth‐Poulsen, C L Zhang, Chao Wu

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  28. Charge Compensation via Heterovalent Cation Disorder for Birefringence Modulation to Design UV Nonlinear Optical Crystal

    Advanced Optical Materials · 2026-05-01

    Wenbin Zhang, Wenqi Jin, X. Ma, Zhihua Yang, Fangfang Zhang, Shujuan Han, Shilie Pan

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  29. From Coplanarity to Coaxiality: A Linearity-Oriented Design Paradigm for Ultrahigh Ultraviolet Birefringent Inorganic Crystals

    Journal of the American Chemical Society · 2026-05-04

    Congcong Jin, Yang Li, Chong‐An Chen, Wei Zeng, S. D. Lee, Kang Min Ok

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  30. Accelerating the Discovery of Superhalogens via Physics-Informed Graph Neural Networks

    The Journal of Physical Chemistry A · 2026-06-30

    Dingyi Zhou, Zhiyong Wang

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  31. Unlocking Hidden Potential via Reprogrammed Mineral Structures: How Anionic Transformation Achieves Ultraviolet Nonlinear Optical Performance

    Journal of the American Chemical Society · 2026-09-11

    Wenbin Zhang, Ruonan Zhang, Zhihua Yang, Fangfang Zhang, Shujuan Han, Shilie Pan

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  32. Influence of the Cation Size on Symmetry Breaking and Optical Performances in Ae2Mg3(BO3)2F4 (Ae = Sr, Ba)

    Inorganic Chemistry · 2026-10-05

    Yu Qiu, Haonan Liu, Yujie Zhang, Hongping Wu, Hongwei Yu

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  33. Cation‐Regulated [CH 3 BO 2 F]‐Derived Borates: Synergistic Fluorination and Organic Functionalization for High‐Birefringence UV NLO Materials

    Small · 2026-10-11

    Haoran Wang, Haotian Qiu, chenxu li, Xue Bai, Qingyu Liu, Zhihua Yang, Min Zhang

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