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RESEARCH PAPER · Advanced Optical Materials · 2023

Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS3

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

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Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS3OriginalBa 3 (BS 3 )(PS 4 ): the first alkaline-earth metal thioborate–thiophosphate with strong optical anisotropy originating from planar [BS 3 ] units8Ca2Ln(BS3)(SiS4) (Ln = La, Ce, and Gd): Mixed Metal Thioborate‐Thiosilicates as Well‐Performed Infrared Nonlinear Optical Materials29A prediction-driven database to enable rapid discovery of nonlinear optical materials46[RbSr 3 X][(BS 3 ) 2 ] (X = Cl, Br): two salt-inclusion thioborates with large birefringence and structure transformation from centrosymmetric to asymmetric8A I B 3 II C 2 III Q 6 VI X VII : A Thioborate Halide Family for Developing Wide Bandgap Infrared Nonlinear Materials by Coupling Planar [BS 3 ] and Polycations25Na 6 Mg 3 P 4 S 16 and RbMg 2 PS 4 Cl 2 : two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS 6 ] and [MgS x Cl 6− x ] octahedra4“Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect80Partial substitution with a significant effect: coexistence of a wide band gap and large birefringence in the oxychalcogenide AEGe 2 O 4 Se (AE = Sr and Ba)17Structural strategy for advancing nonlinear optical effects in 1D-[MX 2 ] ∞ chains: internal distortion and atomic types2Theoretical Investigation of Structural, Electronic and Optical Properties of Cs3MoO4(HCO3) with NLO Active Functional Units2A congruent-melting rubidium zinc vanadium oxychloride exhibiting strong mid-infrared second-harmonic generation and high laser-induced damage threshold6Design of Pentanary Mixed-Chalcogenides Ag2In2SiS6–xSex (x = 1, 2) Based on the Bucket Effect: Local Structural Difference and High-Performance Nonlinear-Optical Properties Realized by Partial Congener Substitution5Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials24Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials1Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials2Carbonatoperoxovanadates with Strong Second‐Harmonic Generation: Insights from First‐Principles Calculations on Anisotropic Structures and Optical Parameters0Ca 2 La(MS 4 )(BS 3 ) (M = Ge/Si and Sn/Si): high-performance infrared nonlinear optical materials designed using an atomic site co-occupancy strategy9NaCaGa 3 S 6 : a mixed alkali metal and alkaline earth metal sulfide with a distinctive [Ga 5 S 10 ] ∞ layered framework0Selenoborates: a latent structure resource for infrared functional crystal materials1新型非线性光学晶体和双折射晶体的研究进展（特邀）4Synergistic 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 Materials10Recent achievements of d0 transition-metal-based oxyfluorides: Crystal chemistry and application in second-order NLO materials10Achieving giant optical anisotropy in the mid-far infrared region via ideal alignment of dual functional motifs0CdY 2 Si 2 S 8 : A Wide Bandgap IR NLO Material with d 10 Metal-Induced Structure Transformation from CS to NCS1

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24 direct citing papers saved.

  1. Ba 3 (BS 3 )(PS 4 ): the first alkaline-earth metal thioborate–thiophosphate with strong optical anisotropy originating from planar [BS 3 ] units

    Dalton Transactions · 2023-01-01

    Jiazheng Zhou, Linan Wang, Hongshan Wang, Ling Luo, Junjie Li, Feng Yu

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  2. Ca2Ln(BS3)(SiS4) (Ln = La, Ce, and Gd): Mixed Metal Thioborate‐Thiosilicates as Well‐Performed Infrared Nonlinear Optical Materials

    Small · 2023-09-19

    Ya‐Xiang Han, Chun‐Li Hu, Jiang‐Gao Mao

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  3. A prediction-driven database to enable rapid discovery of nonlinear optical materials

    Science China Materials · 2023-10-16

    Congwei Xie, Evgenii Tikhonov, Dongdong Chu, Mengfan Wu, Ivan A. Kruglov, Shilie Pan, Zhihua Yang

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  4. [RbSr 3 X][(BS 3 ) 2 ] (X = Cl, Br): two salt-inclusion thioborates with large birefringence and structure transformation from centrosymmetric to asymmetric

    Chemical Communications · 2023-11-17

    Yihan Yun, Xueling Hou, Zhihua Yang, Guangmao Li, Shilie Pan

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  5. A I B 3 II C 2 III Q 6 VI X VII : A Thioborate Halide Family for Developing Wide Bandgap Infrared Nonlinear Materials by Coupling Planar [BS 3 ] and Polycations

    Small · 2023-11-27

    Jiazheng Zhou, Ketian Hou, Yu Chu, Zhihua Yang, Junjie Li, Shilie Pan

    Read original paper ↗ ·

  6. Na 6 Mg 3 P 4 S 16 and RbMg 2 PS 4 Cl 2 : two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS 6 ] and [MgS x Cl 6− x ] octahedra

    Dalton Transactions · 2023-12-05

    Yi Chu Huang, Dongdong Chu, Xueling Hou, Guangmao Li, Yong an Zhang

    Read original paper ↗ ·

  7. “Three‐in‐One”: A New Hg‐Based Selenide Hg 7 P 2 Se 12 Exhibiting Wide Infrared Transparency Range and Strong Nonlinear Optical Effect

    Advanced Functional Materials · 2023-12-28

    Yu Chu, Hongshan Wang, Quan Chen, Xin Su, Zuxin Chen, Zhihua Yang, Junjie Li, Shilie Pan

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  8. Partial substitution with a significant effect: coexistence of a wide band gap and large birefringence in the oxychalcogenide AEGe 2 O 4 Se (AE = Sr and Ba)

    Inorganic Chemistry Frontiers · 2024-01-01

    Mao‐Yin Ran, Shenghua Zhou, Wenbo Wei, A-Yang Wang, Xin‐Tao Wu, Hua Lin, Qi‐Long Zhu

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  9. Structural strategy for advancing nonlinear optical effects in 1D-[MX 2 ] ∞ chains: internal distortion and atomic types

    RSC Advances · 2024-01-01

    Chaoyi Zhu

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  10. Theoretical Investigation of Structural, Electronic and Optical Properties of Cs3MoO4(HCO3) with NLO Active Functional Units

    European Journal of Inorganic Chemistry · 2024-03-06

    Jinyu Hu, Yinsheng Huang, Hui Zhu, Huiyan Zhao, Chao He, Xihu Wang

    Read original paper ↗ ·

  11. A congruent-melting rubidium zinc vanadium oxychloride exhibiting strong mid-infrared second-harmonic generation and high laser-induced damage threshold

    Journal of Alloys and Compounds · 2024-04-14

    Lei Geng, Wenfei Li, Chang‐Yu Meng, You‐Zhao Lan, Baozhu Zhu, Shihua Ma, Qi Wu

    Read original paper ↗ ·

  12. Design of Pentanary Mixed-Chalcogenides Ag2In2SiS6–xSex (x = 1, 2) Based on the Bucket Effect: Local Structural Difference and High-Performance Nonlinear-Optical Properties Realized by Partial Congener Substitution

    Inorganic Chemistry · 2024-04-16

    Mingyang Li, Jun Li, Wen‐Dong Yao, Nan Zhang, Haiping Xu, Wenfeng Zhou, Sheng‐Ping Guo

    Read original paper ↗ ·

  13. Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2024-06-03

    Yi Bo Huang, Dongdong Chu, Yong an Zhang, Congwei Xie, Guangmao Li, Shilie Pan

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  14. Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials

    Angewandte Chemie · 2024-06-03

    Yi Bo Huang, Dongdong Chu, Yong an Zhang, Congwei Xie, Guangmao Li, Shilie Pan

    Read original paper ↗ ·

  15. Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials

    Journal of Physics D Applied Physics · 2024-06-12

    Jinyu Hu, Jiamei Zhang, Huiyan Zhao, Chao He, Xihu Wang

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  16. Carbonatoperoxovanadates with Strong Second‐Harmonic Generation: Insights from First‐Principles Calculations on Anisotropic Structures and Optical Parameters

    ChemPlusChem · 2024-10-11

    Jinyu Hu, Yuxin Hu, Hui Zhu, Hui‐Yan Zhao, Chao He, Xihu Wang

    Read original paper ↗ ·

  17. Ca 2 La(MS 4 )(BS 3 ) (M = Ge/Si and Sn/Si): high-performance infrared nonlinear optical materials designed using an atomic site co-occupancy strategy

    Inorganic Chemistry Frontiers · 2025-01-01

    Ya‐Xiang Han, Chun‐Li Hu, Jiang‐Gao Mao

    Read original paper ↗ ·

  18. NaCaGa 3 S 6 : a mixed alkali metal and alkaline earth metal sulfide with a distinctive [Ga 5 S 10 ] ∞ layered framework

    Dalton Transactions · 2025-01-01

    Jiale Chen, Haipeng Zhou, Huimin Sha, Jinfeng Liu, Xiu Zhu, Guisheng Xu, Jiankang Wang

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  19. 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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  20. 新型非线性光学晶体和双折射晶体的研究进展（特邀）

    Chinese Journal of Lasers · 2025-01-01

    韩树娟 Han Shujuan, 杨志华 Yang Zhihua, 张方方 Zhang Fangfang, 李广卯 Li Guangmao, 李俊杰 Li Junjie, 吴雅博 Wu Yabo, 储冬冬 Chu Dongdong, 程孟 Cheng Meng, 张文彬 Zhang Wenbin, 丁文 Ding Wen, 潘世烈 Pan Shilie

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  21. 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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  22. Recent achievements of d0 transition-metal-based oxyfluorides: Crystal chemistry and application in second-order NLO materials

    Coordination Chemistry Reviews · 2025-11-06

    Tianhui Wu, Jiahang Liu, Meiqi Liu, Xuan Li, Miao Zhang, Weiwei Cao, Jianmin Gu, Desong Wang

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  23. Achieving giant optical anisotropy in the mid-far infrared region via ideal alignment of dual functional motifs

    Inorganic Chemistry Frontiers · 2026-01-01

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

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  24. CdY 2 Si 2 S 8 : A Wide Bandgap IR NLO Material with d 10 Metal-Induced Structure Transformation from CS to NCS

    Inorganic Chemistry · 2026-03-26

    Hongbo Zhang, Haixia Wang, Aoya He, Jiaze Sun, Jindou Hu, G. L. Li

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