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RESEARCH PAPER · Chemistry - A European Journal · 2019

BaB 2 O 3 F 2 : A Barium Fluorooxoborate with a Unique [B 2 O 3 F] − Layer and Short Cutoff Edge

Chunmei Huang, Fangfang Zhang, Hao Li, Zhihua Yang, Haohai Yu, Shilie Pan

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BaB 2 O 3 F 2 : A Barium Fluorooxoborate with a Unique [B 2 O 3 F] − Layer and Short Cutoff EdgeOriginalβ‐CsB9O14: A Triple‐Layered Borate with Edge‐Sharing BO4 Tetrahedra Exhibiting a Short Cutoff Edge and a Large Birefringence30Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers99Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers24Alkali-earth metal lead( ii ) oxyhalide Ba 27 Pb 8 O 8 Cl 54 exhibiting interesting [Pb 4 Ba 4 O 4 ] 8+ species8Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer30Nd3+ and Pr3+ doped anti-zeolite matrix-LiBa12(BO3)7F4: Crystal structures, luminescence properties11The UV-phosphor strontium fluorooxoborate Sr[B5O7F3]:Eu10A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation14α-, β-Pb4B2O7 and α-, β-Pb4B6O13: Polymorphism drives changes in structure and performance15Li4Ca2B8O16: A Borate with a Unique Fundamental Building Block and a Short Cutoff Edge14New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and Short Ultraviolet Cutoff Edge with Highly Polarizable (IO 3 F) 2– Units63Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation7Ba3(BO3)(CO3)F: The First Borate Carbonate Fluoride Synthesized by the High‐Temperature Solution Method19Borates: A Rich Source for Optical Materials1089Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41NaKB 6 O 9 F 2 : a new complex alkali metal fluorooxoborate with puckered layers10Recent advances of oxyfluorides for nonlinear optical applications69Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application167Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application18A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation50Finding a Series of BaBOF3 Fluorooxoborate Polymorphs with Tunable Symmetries: A Simple but Flexible Case37Luminescence properties of rare-earth-doped fluoride borate crystals18Na 2 SrB 16 O 26 : a new borate with independent interpenetrating B–O networks and deep-ultraviolet cutoff edge4MM′B3O4F3 (M = K; M′ = Na, K, Cs): Alkali-Metal Fluorooxoborates with ∞1[B3O4F3] Chains and Deep-Ultraviolet Cutoff Edges12Decentering the Symmetry via Docking B and F in the KBe2BO3F2-Family Structure0A Cation-Driven Approach toward Deep-Ultraviolet Nonlinear Optical Materials17Recent advances in F-containing iodate nonlinear optical materials6Fluorooxoborates: A precious treasure of deep-ultraviolet nonlinear optical materials24Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials18Enhanced charge separation and O2 activation over an anion-rich photocatalyst Ba3(BO3)(CO3)F for metronidazole removal in water10Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Fluorine in Complex Alumino-Boro-Silicate Glasses: Insight into Chemical Environment and Structure13Two Hydroxyfluorooxoborates Achieving Deep‐Ultraviolet Cutoff Edges and Moderate Birefringence by Assembling Multi‐Anionic Groups6Pb 2 B 10 O 16 (OH) 2 ·B(OH) 3 ·H 2 O: significantly enhanced second harmonic generation via substituting metal cations in isostructural compounds with Pb 2+2Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation0First-principles study of Ba3B2O3F6 fluorooxoborate: From structural prediction to physical properties under high pressure0BaF 2 –B 2 O 3 Fluorooxoborates: Insights into Electronic Structure, Mechanical Properties, and High-Pressure Stability0Computational prediction of promising deep-UV nonlinear optical borate fluorides SrBO2F and BaBO2F0

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  1. β‐CsB9O14: A Triple‐Layered Borate with Edge‐Sharing BO4 Tetrahedra Exhibiting a Short Cutoff Edge and a Large Birefringence

    Chemistry - A European Journal · 2019-06-18

    Shujuan Han, Chunmei Huang, Abudukadi Tudi, Shuaishuai Hu, Zhihua Yang, Shilie Pan

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  2. Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers

    Angewandte Chemie International Edition · 2019-06-30

    Bingbing Zhang, Evgenii Tikhonov, Congwei Xie, Zhihua Yang, Shilie Pan

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  3. Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

    Angewandte Chemie · 2019-07-01

    Bingbing Zhang, Evgenii Tikhonov, Congwei Xie, Zhihua Yang, Shilie Pan

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  4. Alkali-earth metal lead( ii ) oxyhalide Ba 27 Pb 8 O 8 Cl 54 exhibiting interesting [Pb 4 Ba 4 O 4 ] 8+ species

    New Journal of Chemistry · 2019-12-26

    Zhuang Li, Xingxing Jiang, Wenhao Xing, Zheshuai Lin, Jiyong Yao, Yicheng Wu

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  5. Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer

    Chemical Communications · 2020-01-01

    Minqiang Gai, Ying Wang, Tinghao Tong, Liying Wang, Zhihua Yang, Xin Hua Zhou, Shilie Pan

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  6. Nd3+ and Pr3+ doped anti-zeolite matrix-LiBa12(BO3)7F4: Crystal structures, luminescence properties

    Materials Chemistry and Physics · 2020-01-01

    Ekaterina A. Simonova, Artem B. Kuznetsov, В. А. Светличный, Nadezda G. Kononova, Vyacheslav S. Shevchenko, Elena N. Nigmatulina, Maria V. Kolesnichenko, К. А. Кох, Sergey V. Rashchenko, Alexander E. Kokh

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  7. The UV-phosphor strontium fluorooxoborate Sr[B5O7F3]:Eu

    Zeitschrift für Naturforschung B · 2020-01-04

    Martin J. Schäfer, Stephan G. Jantz, Henning A. Höppe

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  8. A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation

    Chemistry - A European Journal · 2020-01-16

    Shichao Cheng, Miriding Mutailipu, Zhihua Yang, Shilie Pan

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  9. α-, β-Pb4B2O7 and α-, β-Pb4B6O13: Polymorphism drives changes in structure and performance

    Science China Materials · 2020-01-20

    Chunmei Huang, Fangfang Zhang, Shichao Cheng, Zhihua Yang, Shilie Pan

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  10. Li4Ca2B8O16: A Borate with a Unique Fundamental Building Block and a Short Cutoff Edge

    Inorganic Chemistry · 2020-06-01

    Peng Rong Ren, Yun Mo Yang, Ming Wen, Hao Li, Zhihua Yang, Shilie Pan

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  11. New Alkaline-Earth Metal Fluoroiodates Exhibiting Large Birefringence and Short Ultraviolet Cutoff Edge with Highly Polarizable (IO 3 F) 2– Units

    Chemistry of Materials · 2020-06-10

    Minqiang Gai, Tinghao Tong, Ying Wang, Zhihua Yang, Shilie Pan

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  12. Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation

    Journal of Applied Physics · 2020-09-21

    Xuerui Shi, Qun Jing, Zhaohui Chen, Ming‐Hsien Lee, Haiming Duan, Hanqin Ding

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  13. Ba3(BO3)(CO3)F: The First Borate Carbonate Fluoride Synthesized by the High‐Temperature Solution Method

    Chemistry - A European Journal · 2020-09-25

    Chunmei Huang, Fangfang Zhang, Shichao Cheng, Zhihua Yang, Hao Li, Shilie Pan

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  14. Borates: A Rich Source for Optical Materials

    Chemical Reviews · 2020-12-14

    Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  15. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

    Materials Chemistry Frontiers · 2021-01-01

    Zhihua Yang, Shilie Pan

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  16. NaKB 6 O 9 F 2 : a new complex alkali metal fluorooxoborate with puckered layers

    New Journal of Chemistry · 2021-01-01

    Zilong Chen, Junwei Feng, Bin Dai, Feng Yu

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  17. Recent advances of oxyfluorides for nonlinear optical applications

    Inorganic Chemistry Frontiers · 2021-01-01

    Shuo Bai, Dan Wang, Hongkun Liu, Ying Wang

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  18. Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application

    Angewandte Chemie International Edition · 2021-04-19

    Ming Xia, Fuming Li, Miriding Mutailipu, Shujuan Han, Zhihua Yang, Shilie Pan

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  19. Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application

    Angewandte Chemie · 2021-04-19

    Ming Xia, Fuming Li, Miriding Mutailipu, Shujuan Han, Zhihua Yang, Shilie Pan

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  20. A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation

    Chemistry of Materials · 2021-06-23

    Yilei Hu, Xingxing Jiang, Chao Wu, Zhipeng Huang, Zheshuai Lin, Mark Graeme Humphrey, Chi Zhang

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  21. Finding a Series of BaBOF3 Fluorooxoborate Polymorphs with Tunable Symmetries: A Simple but Flexible Case

    Chemistry of Materials · 2021-09-30

    Kaitong Liu, Jian Wei Han, Tuohetijiang Baiheti, Fuming Li, Zhonglei Wei, Zhihua Yang, Miriding Mutailipu, Shilie Pan

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  22. Luminescence properties of rare-earth-doped fluoride borate crystals

    Journal of Alloys and Compounds · 2021-12-23

    Tatyana B. Bekker, Alexey A. Ryadun, А. В. Давыдов, V. P. Solntsev, Veronika D. Grigorieva

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  23. Na 2 SrB 16 O 26 : a new borate with independent interpenetrating B–O networks and deep-ultraviolet cutoff edge

    Dalton Transactions · 2022-01-01

    Zhikang Chen, Kewang Zhang, Bei Zhang, Jun Zhang

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  24. MM′B3O4F3 (M = K; M′ = Na, K, Cs): Alkali-Metal Fluorooxoborates with ∞1[B3O4F3] Chains and Deep-Ultraviolet Cutoff Edges

    Inorganic Chemistry · 2022-02-02

    Zhikang Chen, Kewang Zhang, Zi‐Jian Li, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  25. Decentering the Symmetry via Docking B and F in the KBe2BO3F2-Family Structure

    Inorganic Chemistry · 2022-10-25

    Qiang Bian, Xueli Zuo, Zhikang Chen, Bingbing Zhang, Feng Peng, Tao Tao

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  26. A Cation-Driven Approach toward Deep-Ultraviolet Nonlinear Optical Materials

    Research · 2023-01-01

    Cong Hu, Meng Cheng, Wenqi Jin, Jian Wei Han, Zhihua Yang, Shilie Pan

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  27. Recent advances in F-containing iodate nonlinear optical materials

    Chinese Journal of Structural Chemistry · 2023-01-01

    Dong Gao, Hongping Wu, Zhanggui Hu, Jiyang Wang, Yicheng Wu, Hongwei Yu

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  28. Fluorooxoborates: A precious treasure of deep-ultraviolet nonlinear optical materials

    Chinese Journal of Structural Chemistry · 2023-02-03

    Hongkang Su, Ziting Yan, Xueling Hou, Min Zhang

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  29. Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials

    Inorganic Chemistry · 2023-03-08

    Ruihan Wang, Yeshuang Zhong, Xuehua Dong, Meng Du, Haolun Yuan, Yurong Zou, Xin Wang, Zhien Lin, Dingguo Xu

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  30. Enhanced charge separation and O2 activation over an anion-rich photocatalyst Ba3(BO3)(CO3)F for metronidazole removal in water

    Separation and Purification Technology · 2023-04-30

    Lidan Xie, Wenyi Huang, Guoqiang Jiang, Yi Liu, Mude Zhu, Yi Wen Tang, Xueqin Chen, Xiaoyun Fan

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  31. Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates

    Chemical Society Reviews · 2024-01-01

    Ziting Yan, Jinbin Fan, Shilie Pan, Min Zhang

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  32. Fluorine in Complex Alumino-Boro-Silicate Glasses: Insight into Chemical Environment and Structure

    Inorganic Chemistry · 2024-02-23

    John Stuart McCloy, Natalie J. Smith-Gray, John M. Bussey, Nicholas Stone‐Weiss, Randall E. Youngman

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  33. Two Hydroxyfluorooxoborates Achieving Deep‐Ultraviolet Cutoff Edges and Moderate Birefringence by Assembling Multi‐Anionic Groups

    Chemistry - A European Journal · 2024-04-15

    Huanhuan Cheng, Xiaojing Li, Shilie Pan, Shilie Pan, Zhihua Yang

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  34. Pb 2 B 10 O 16 (OH) 2 ·B(OH) 3 ·H 2 O: significantly enhanced second harmonic generation via substituting metal cations in isostructural compounds with Pb 2+

    Journal of Materials Chemistry C · 2025-01-01

    Xintong Cai, Kaitong Liu, Yanhui Zhang

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  35. Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation

    Coordination Chemistry Reviews · 2026-05-20

    Wenqing Sun, Congwei Xie, Xueling Hou, Zhihua Yang, Shilie Pan

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  36. First-principles study of Ba3B2O3F6 fluorooxoborate: From structural prediction to physical properties under high pressure

    Physica B Condensed Matter · 2026-06-13

    Nursultan E. Sagatov, Tatyana B. Bekker, А. В. Давыдов

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  37. BaF 2 –B 2 O 3 Fluorooxoborates: Insights into Electronic Structure, Mechanical Properties, and High-Pressure Stability

    The Journal of Physical Chemistry C · 2026-07-07

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  38. Computational prediction of promising deep-UV nonlinear optical borate fluorides SrBO2F and BaBO2F

    Computational Condensed Matter · 2026-08-06

    Daria D. Barma, Andrey S. Obrubov, Abudukadi Tudi, Zhihua Yang, Anastasiia A. Mikhailova, Dmitry V. Rybkovskiy, Артем Ромаевич Оганов

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