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RESEARCH PAPER · Angewandte Chemie International Edition · 2024

Molecular Crystals Constructed by Polar Molecular Cages: A Promising System for Exploring High‐performance Infrared Nonlinear Optical Crystals

Xin Lei Zhao, Chensheng Lin, Chao Wang, Haotian Tian, Tao Yan, Bingxuan Li, Ning Ye, Min Luo

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Molecular Crystals Constructed by Polar Molecular Cages: A Promising System for Exploring High‐performance Infrared Nonlinear Optical CrystalsOriginalQuantifying Structural Polarization by Continuous Regulation of Lone-Pair Electron Expression in Molecular Crystals52Investigations of structure, thermal stability and optical properties of a new NLO crystal (C3H5N2)+(CF3COO)-0RE(HSeO3)(SeO3)(H2O)·(H2O) (RE = Y, Gd): Two Rare-Earth Selenite Nonlinear Optical Crystals with Wide Band Gaps6Breaking Symmetry for SHG Response: Lanthanide Acetate Crystals via Water Molecule Regulation Strategy5The synthesis, structures and characterizations of (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 crystals01D Crystalline Assemblies Exhibiting Large Second Harmonic Generation Susceptibilities and Stacking‐/Polarization‐Driven Tunability8Design of High‐Performance Infrared Nonlinear Optical PAs 3 S 3 with Perfectly Aligned Polar Molecular Cage via a Bipolar‐Axis‐Symmetry Coupling Strategy16Design of High‐Performance Infrared Nonlinear Optical PAs 3 S 3 with Perfectly Aligned Polar Molecular Cage via a Bipolar‐Axis‐Symmetry Coupling Strategy8BaSbBS 4 : a record-high-performance birefringent crystal identified by a target-driven closed-loop strategy28Numerical simulation and modified Bridgman growth of high-quality and large-sized LiGaS 2 mid-infrared optical crystals1Partial congener substitution induced wide band gap witnessed in diamond-like chalcogenide ZnHg 2 P 2 S 8 and its second-order nonlinear optical properties3Phase transition engineering to break the symmetry of diamond-like chalcogenide for second-order nonlinear optics2Selenoborates: a latent structure resource for infrared functional crystal materials1Impact of Microstructural Units Configuration and Arrangement on Phase-Matching in Nonlinear Optical KGa5Se8 Crystals9Flexible Organic Crystalline Fibers and Loops with Strong Second Harmonic Generation26A new selenide semiconductor NaMn3Ga3Se8 with strong second-harmonic generation and significant luminescence property5Synergically Assembling Advantageous Groups toward High‐Performance Infrared Nonlinear Optical Materials A II CdSiSe 4 (A II = Sr, Ba)40SrZnGeSe 4 : a promising infrared nonlinear optical material with strong second harmonic generation and high laser-induced damage threshold4Synergistic Machine Learning Guided Discovery of ABa 3 (BSe 3 ) 2 X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional Materials10NbGa 2 S 4 (S 2 ): A Rare Linear [S 2 ] 2− Coordination to Niobium Resulting in Simultaneously Large SHG Effect and Giant Birefringence20NbGa 2 S 4 (S 2 ): A Rare Linear [S 2 ] 2− Coordination to Niobium Resulting in Simultaneously Large SHG Effect and Giant Birefringence6A balance in SHG response, band gap and birefringence in a series of rare-earth sulfate-iodate6Vacancy-driven tetrahedral distortion leading to exceptional second harmonic generation3[HgX 2 ] Linear Group Enabled Ultraviolet Birefringent Crystal RbHg 5 Br 11 with Strong Optical Anisotropy and Wide Bandgap12Deprotonation-Regulated Conformational Switching in Malonates Enables High-Performance Ultraviolet Polar Crystals3A Homoatomic Heteroleptic Coordination Strategy for Exceptional Infrared Linear and Nonlinear Optical Properties in ANb 2 PS 4 (S 2 ) 3 (A = K,Rb,Cs)3A series of langasite-type compounds: size effect regulation for cation occupation and enhanced SHG response1Selenium-Based Molecular Cage Crystal β-P 4 Se 3 Br 2 : A Promising Candidate for Infrared Nonlinear Optical Applications1Achieving High‐Birefringence Thiophosphates From Low Polarizability Anisotropy Units by an Axial Linear Matching Strategy1Unlocking Structural Anisotropy by Guest-Symmetry Modulation Strategy to Achieve Giant Birefringence in Molecular Crystals0Achieving Excellent Nonlinear Optics in α ‑Ba 2 Ge 4 S 10 via Flux‑Induced Symmetry Breaking1Heterometallic Ge–O–Sn-Bridged Oxychalcogenides Sr3GeSnO4Q3 (Q = S, Se) with Wide Band Gaps and Moderate Infrared Nonlinear Optical Responses0Laporte Selection Rule Induced the Suppression of d ‐ d Transitions and Vacancies Enhanced the Second Harmonic Generation in I 4¯‐MnGa 2 S 40AlGaS3: a wide band gap ternary diamond-like infrared nonlinear optical material with high laser-induced damage threshold1

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  1. Quantifying Structural Polarization by Continuous Regulation of Lone-Pair Electron Expression in Molecular Crystals

    Journal of the American Chemical Society · 2024-08-01

    Kejun Bu, Xinliang Feng, Dong Wang, Tonghuan Fu, Yiran Ma, Songhao Guo, Hui Luo, Yang Ding, Tianyou Zhai, Xujie Lü

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  2. Investigations of structure, thermal stability and optical properties of a new NLO crystal (C3H5N2)+(CF3COO)-

    Journal of Molecular Structure · 2024-08-22

    Xiangsheng Meng, Guangxia Liu, Yifei Xu, Chuanrui Zhu, Xianzhe Wang, Chenyi Zhang, Kang Yang, Dongmei Yin, Chuanying Shen, Duanliang Wang

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  3. RE(HSeO3)(SeO3)(H2O)·(H2O) (RE = Y, Gd): Two Rare-Earth Selenite Nonlinear Optical Crystals with Wide Band Gaps

    Inorganic Chemistry · 2024-10-08

    Junjiang Li, Huanke Zhao, Xinyuan Zhang, Pifu Gong, Zheshuai Lin, Yicheng Wu

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  4. Breaking Symmetry for SHG Response: Lanthanide Acetate Crystals via Water Molecule Regulation Strategy

    Inorganic Chemistry · 2024-10-24

    Yaolong Zhu, Yong Tao, Can Yang, Yuwei Kang, Xuefei Wang, Jie Gou, Yi Xiong, Qi Wu

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  5. The synthesis, structures and characterizations of (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 crystals

    Journal of Molecular Structure · 2024-10-25

    Chuanying Shen, Jie Liu, Xianzhe Wang, Xianzhe Wang, Chuanrui Zhu, Qiwei Xing, Chenyi Zhang, Kang Yang, Duanliang Wang

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  6. 1D Crystalline Assemblies Exhibiting Large Second Harmonic Generation Susceptibilities and Stacking‐/Polarization‐Driven Tunability

    Advanced Functional Materials · 2024-11-19

    Jingyu Yang, Jinbo Pan, Yan‐Fang Zhang, Guolin Wan, Yongqian Zhu, Zixuan Wei, Yuhui Li, Shixuan Du

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  7. Design of High‐Performance Infrared Nonlinear Optical PAs 3 S 3 with Perfectly Aligned Polar Molecular Cage via a Bipolar‐Axis‐Symmetry Coupling Strategy

    Angewandte Chemie International Edition · 2024-12-05

    Chao Wang, Chensheng Lin, Xin Zhao, Shunda Yang, Tao Yan, Shenghao Fang, Lingli Wu, Ning Ye, Min Luo

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  8. Design of High‐Performance Infrared Nonlinear Optical PAs 3 S 3 with Perfectly Aligned Polar Molecular Cage via a Bipolar‐Axis‐Symmetry Coupling Strategy

    Angewandte Chemie · 2024-12-05

    Chao Wang, Chensheng Lin, Xin Yi Zhao, Shunda Yang, Tao Yan, Shenghao Fang, Lingli Wu, Ning Ye, Min Luo

    Read original paper ↗ ·

  9. BaSbBS 4 : a record-high-performance birefringent crystal identified by a target-driven closed-loop strategy

    Chemical Science · 2025-01-01

    Ming‐Zhi Zhang, Yue Zhao, Chun‐Li Hu, Jiang‐Gao Mao

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  10. Numerical simulation and modified Bridgman growth of high-quality and large-sized LiGaS 2 mid-infrared optical crystals

    CrystEngComm · 2025-01-01

    Chao Ma, Xingguang Li, Shi-Lei Wang, Kaihui Xu, Zerui Li, Xuan Wang, Shanpeng Wang

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  11. Partial congener substitution induced wide band gap witnessed in diamond-like chalcogenide ZnHg 2 P 2 S 8 and its second-order nonlinear optical properties

    Dalton Transactions · 2025-01-01

    Chunlan Tang, Aoge Yao, Wenhao Xing, Jian Tang, Lei Kang, Wenlong Yin, Jieyun Wu, Bin Kang

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  12. Phase transition engineering to break the symmetry of diamond-like chalcogenide for second-order nonlinear optics

    Inorganic Chemistry Frontiers · 2025-01-01

    Chunlan Tang, Aoge Yao, Wenhao Xing, Wenwen Jiang, Jian Tang, Lei Kang, Jieyun Wu, Wenlong Yin, Bin Kang

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  13. Selenoborates: a latent structure resource for infrared functional crystal materials

    Inorganic Chemistry Frontiers · 2025-01-01

    Yihan Yun, Abudukadi Tudi, Zhihua Yang, Guangmao Li, Shilie Pan

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  14. Impact of Microstructural Units Configuration and Arrangement on Phase-Matching in Nonlinear Optical KGa5Se8 Crystals

    ACS Applied Materials & Interfaces · 2025-02-24

    Mingxin Li, Yan Jie Guo, Meng-Na Jing, Meng-Ke Gao, Xiao‐Ming Jiang, Bin‐Wen Liu, Guo‐Cong Guo

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  15. Flexible Organic Crystalline Fibers and Loops with Strong Second Harmonic Generation

    Journal of the American Chemical Society · 2025-03-20

    Jiawei Lin, Shi Tang, Liang Li, Liwen Fang, Qun Zeng, Guangxu Sun, Songgu Wu, Pancě Naumov, Junbo Gong

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  16. A new selenide semiconductor NaMn3Ga3Se8 with strong second-harmonic generation and significant luminescence property

    Chinese Journal of Structural Chemistry · 2025-03-24

    Qi Sun, Hongshan Wang, Linlin Liu, Zuxin Chen, Junjie Li, Shilie Pan

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  17. Synergically Assembling Advantageous Groups toward High‐Performance Infrared Nonlinear Optical Materials A II CdSiSe 4 (A II = Sr, Ba)

    Advanced Functional Materials · 2025-03-24

    Hongshan Wang, Ran An, Zhihua Yang, Shilie Pan, Junjie Li

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  18. SrZnGeSe 4 : a promising infrared nonlinear optical material with strong second harmonic generation and high laser-induced damage threshold

    Optics Express · 2025-03-27

    Hongshan Wang, Ran An, Yi Du, Shilie Pan, Junjie Li

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  19. Synergistic Machine Learning Guided Discovery of ABa 3 (BSe 3 ) 2 X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional Materials

    Advanced Science · 2025-04-26

    Yihan Yun, Mengfan Wu, Zhihua Yang, Guangmao Li, Shilie Pan

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  20. NbGa 2 S 4 (S 2 ): A Rare Linear [S 2 ] 2− Coordination to Niobium Resulting in Simultaneously Large SHG Effect and Giant Birefringence

    Angewandte Chemie International Edition · 2025-05-29

    Wenli Zhao, Rui‐Xi Wang, Shuang Zhao, Li‐Ming Wu, Ling Chen

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  21. NbGa 2 S 4 (S 2 ): A Rare Linear [S 2 ] 2− Coordination to Niobium Resulting in Simultaneously Large SHG Effect and Giant Birefringence

    Angewandte Chemie · 2025-05-29

    Wenli Zhao, Rui‐Xi Wang, Shuang Zhao, Li‐Ming Wu, Ling Chen

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  22. A balance in SHG response, band gap and birefringence in a series of rare-earth sulfate-iodate

    Journal of Molecular Structure · 2025-07-01

    Chunxiang Wu, Y. X. Li, Zhengli Liang, Xiao Mei Jiang, Xiao Jiang, Hui Fang, Lixiang Qin, Xingyuan Bai, Lehui Liu, Lehui Liu, Xingxing Jiang, Xingxing Jiang, Hongming Liu, Hongming Liu

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  23. Vacancy-driven tetrahedral distortion leading to exceptional second harmonic generation

    Science China Materials · 2025-09-03

    Weiping Guo, Yongjia Zhang, Hong‐Hua Cui, Xin‐Xiong Li, Lingyun Li, Yan Yu, Zhong‐Zhen Luo, Zhigang Zou

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  24. [HgX 2 ] Linear Group Enabled Ultraviolet Birefringent Crystal RbHg 5 Br 11 with Strong Optical Anisotropy and Wide Bandgap

    Advanced Science · 2025-09-09

    Yingtai Du, Wangfei Che, Yunfei Shi, Juanjuan Lu, Xiaodong Zhou, Ting Liu, Shilie Pan, Junjie Li

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  25. Deprotonation-Regulated Conformational Switching in Malonates Enables High-Performance Ultraviolet Polar Crystals

    Inorganic Chemistry · 2025-10-03

    Zhengyan Lin, Huili Liu, Liling Cao, Ling Huang, Xuehua Dong, Yuqiao Zhou, Daojiang Gao, Ning Ye

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  26. A Homoatomic Heteroleptic Coordination Strategy for Exceptional Infrared Linear and Nonlinear Optical Properties in ANb 2 PS 4 (S 2 ) 3 (A = K,Rb,Cs)

    Inorganic Chemistry · 2025-12-31

    Yumiao Niu, Yan Chun Xiao, Yidan Chen, Chu Chu, Daqing Yang, Ying Wang, Bingbing Zhang

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  27. A series of langasite-type compounds: size effect regulation for cation occupation and enhanced SHG response

    Inorganic Chemistry Frontiers · 2026-01-01

    Zhi Deng, Nian‐Tzu Suen, Zhen‐Cheng Wu, Huizhi Gao, Sheng‐Ping Guo

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  28. Selenium-Based Molecular Cage Crystal β-P 4 Se 3 Br 2 : A Promising Candidate for Infrared Nonlinear Optical Applications

    Inorganic Chemistry · 2026-01-14

    Xingwang Zhu, Chao Wang, Chensheng Lin, Cheng Hu, Shunda Yang, Tao Yan, Min Luo

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  29. Achieving High‐Birefringence Thiophosphates From Low Polarizability Anisotropy Units by an Axial Linear Matching Strategy

    Advanced Optical Materials · 2026-05-18

    Ming‐Zhi Zhang, C Hu, Yi‐Wen Shan, Jiang‐Gao Mao

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  30. Unlocking Structural Anisotropy by Guest-Symmetry Modulation Strategy to Achieve Giant Birefringence in Molecular Crystals

    Journal of the American Chemical Society · 2026-06-16

    Chao‐Hong Xie, Yuan-Feng Li, Bin‐Wen Liu, Guo‐Cong Guo

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  31. Achieving Excellent Nonlinear Optics in α ‑Ba 2 Ge 4 S 10 via Flux‑Induced Symmetry Breaking

    Small · 2026-06-24

    Ying Guo, Guo‐Qiang Wang, Yan Guo, Xiao‐Ming Jiang, B C Liu, Guo‐Cong Guo

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  32. Heterometallic Ge–O–Sn-Bridged Oxychalcogenides Sr3GeSnO4Q3 (Q = S, Se) with Wide Band Gaps and Moderate Infrared Nonlinear Optical Responses

    Inorganic Chemistry · 2026-07-25

    Cihai Hong, Aoge Yao, Chunlan Tang, Zhihui Zhang, Jian Tang, Lei Kang, Jing Ling Zhao, Wenlong Yin, Bin Kang

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  33. Laporte Selection Rule Induced the Suppression of d ‐ d Transitions and Vacancies Enhanced the Second Harmonic Generation in I 4¯‐MnGa 2 S 4

    Small · 2026-08-23

    Weiping Guo, Ya Yang, Yi Fang, Hong‐Hua Cui, Lingyun Li, Yan Yu, Zhong‐Zhen Luo, Zhigang Zou

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  34. AlGaS3: a wide band gap ternary diamond-like infrared nonlinear optical material with high laser-induced damage threshold

    Science China Materials · 2026-09-04

    Yunfei Shi, Hongshan Wang, Yu Chu, Xin Su, Zhenglong Li, Juanjuan Lu, Ailijiang Abudurusuli, Junjie Li, Shilie Pan

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