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Download Hi-Res ImageDownload to MS-PowerPointCite This:Chem. Mater. 2018, 30, 3, 1136-1145
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Functional Materials Design via Structural Regulation Originated from Ions Introduction: A Study Case in Cesium Iodate System

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† CAS Key Laboratory of Functional Materials and Devices for Special Environments, and Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China
‡ University of Chinese Academy of Sciences, Beijing 100049, China
*E-mail: [email protected] (S.P.).
*E-mail: [email protected] (Z.Y.).
Cite this: Chem. Mater. 2018, 30, 3, 1136–1145
Publication Date (Web):January 18, 2018
https://doi.org/10.1021/acs.chemmater.7b05252
Copyright © 2018 American Chemical Society
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Abstract

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Tailored structural regulation to achieve novel compounds with special properties is very attractive and important for functional material design. In this paper, CsIO3 was selected as a maternal structure and three new derivatives, namely, CsIO2F2, Cs3(IO2F2)3·H2O, and Cs(IO2F2)2·H5O2, were successfully prepared by introducing different units (F–, H2O, H5O2+, and IO2F2–) under hydrothermal condition for the first time. Then, the structural transformations were schematically analyzed and the corresponding properties originated from ions introduction were investigated. Therein, noncentrosymmetric CsIO3 and CsIO2F2 exhibit good nonlinear optical properties with large second-harmonic generation (SHG) effects (15 × and 3 × KH2PO4), wide band gaps (4.2 and 4.5 eV), wide transmittance ranges (∼0.27–5.5 μm), and high laser damage thresholds (15 × and 20 × AgGaS2, respectively), which shows that they are potential nonlinear optical materials in near-ultraviolet to mid-infrared. To further analyze the structure–properties relationship, the first-principles calculations are applied to explore the origins of the optical properties, such as birefringences and SHG responses. Moreover, the protonated (H5O2)+ cations in Cs(IO2F2)2·H5O2 imply that it may feature enhanced conductivity, which was tentatively verified by the resistivity tests via the conventional dc four-probe method. The study case of structural regulation realized by ions introduction in this work may give a feasible guidance for functional materials design.

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The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.chemmater.7b05252.

  • Atomic coordinates, equivalent isotropic displacement parameters and bond valence sums, selected bond lengths and angles, dipole moments of the IO3/IO2F2 units, XRD patterns, resistivity tests, XRD patterns, band structures (PDF)

  • Crystallographic data for CsIO3, CsIO2F2, Cs3(IO2F2)3·H2O, and Cs(IO2F2)2·H5O2. CCDC numbers of the four compounds are 1810691–1810694 (ZIP)

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Cited By

This article is cited by 26 publications.

  1. Tushagu Abudouwufu, Min Zhang, Shichao Cheng, Hao Zeng, Zhihua Yang, Shilie Pan. K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response Activated by Two Types of Isolated Iodate Anions. Chemistry of Materials 2020, 32 (8) , 3608-3614. https://doi.org/10.1021/acs.chemmater.0c00878
  2. Chao Wu, Longhua Li, Lin Lin, Zhipeng Huang, Mark G. Humphrey, Chi Zhang. Enhancement of Second-Order Optical Nonlinearity in a Lutetium Selenite by Monodentate Anion Partial Substitution. Chemistry of Materials 2020, 32 (7) , 3043-3053. https://doi.org/10.1021/acs.chemmater.0c00034
  3. Minqiang Gai, Ying Wang, Tinghao Tong, Zhihua Yang, Shilie Pan. ZnIO3F: Zinc Iodate Fluoride with Large Birefringence and Wide Band Gap. Inorganic Chemistry 2020, 59 (7) , 4172-4175. https://doi.org/10.1021/acs.inorgchem.0c00284
  4. Min Luo, Fei Liang, Xia Hao, Donghong Lin, Bingxuan Li, Zheshuai Lin, Ning Ye. Rational Design of the Nonlinear Optical Response in a Tin Iodate Fluoride Sn(IO3)2F2. Chemistry of Materials 2020, 32 (6) , 2615-2620. https://doi.org/10.1021/acs.chemmater.0c00196
  5. Chao Wu, Lin Lin, Xingxing Jiang, Zheshuai Lin, Zhipeng Huang, Mark G. Humphrey, P. Shiv Halasyamani, Chi Zhang. K5(W3O9F4)(IO3): An Efficient Mid-Infrared Nonlinear Optical Compound with High Laser Damage Threshold. Chemistry of Materials 2019, 31 (24) , 10100-10108. https://doi.org/10.1021/acs.chemmater.9b03214
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  8. Fei-Fei Mao, Chun-Li Hu, Jin Chen, Jiang-Gao Mao. A Series of Mixed-Metal Germanium Iodates as Second-Order Nonlinear Optical Materials. Chemistry of Materials 2018, 30 (7) , 2443-2452. https://doi.org/10.1021/acs.chemmater.8b00630
  9. Jian Tang, Wenhao Xing, Kaijin Kang, Tixian Zeng, Wenlong Yin, Bin Kang. Quaternary rare-earth sulfide LaSnGa3S7: Synthesis, structure, thermal and optical properties. Journal of Alloys and Compounds 2020, 828 , 154380. https://doi.org/10.1016/j.jallcom.2020.154380
  10. Huixin Fan, Chensheng Lin, Kaichuang Chen, Guang Peng, Bingxuan Li, Ge Zhang, Xifa Long, Ning Ye. (NH 4 )Bi 2 (IO 3 ) 2 F 5 : An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior. Angewandte Chemie 2020, 132 (13) , 5306-5310. https://doi.org/10.1002/ange.201913287
  11. Huixin Fan, Chensheng Lin, Kaichuang Chen, Guang Peng, Bingxuan Li, Ge Zhang, Xifa Long, Ning Ye. (NH 4 )Bi 2 (IO 3 ) 2 F 5 : An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior. Angewandte Chemie International Edition 2020, 59 (13) , 5268-5272. https://doi.org/10.1002/anie.201913287
  12. Jian-Han Zhang, Qi Wu, Wen-Zhong Lai. A study of composition effects on the bandgaps in a series of new alkali metal aluminum/gallium iodates. Dalton Transactions 2020, 49 (7) , 2337-2344. https://doi.org/10.1039/D0DT00035C
  13. Lin Lin, Longhua Li, Chao Wu, Zhipeng Huang, Mark G. Humphrey, Chi Zhang. Incorporating rare-earth cations with moderate electropositivity into iodates for the optimized second-order nonlinear optical performance. Inorganic Chemistry Frontiers 2020, 35 https://doi.org/10.1039/D0QI00162G
  14. Ying‐Jie Jia, Yi‐Gang Chen, Yao Guo, Xiao‐Fang Guan, Chengbo Li, Bingxuan Li, Min‐Min Liu, Xian‐Ming Zhang. LiM II (IO 3 ) 3 (M II =Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO 3. Angewandte Chemie 2019, 131 (48) , 17354-17358. https://doi.org/10.1002/ange.201908935
  15. Ying‐Jie Jia, Yi‐Gang Chen, Yao Guo, Xiao‐Fang Guan, Chengbo Li, Bingxuan Li, Min‐Min Liu, Xian‐Ming Zhang. LiM II (IO 3 ) 3 (M II =Zn and Cd): Two Promising Nonlinear Optical Crystals Derived from a Tunable Structure Model of α‐LiIO 3. Angewandte Chemie International Edition 2019, 58 (48) , 17194-17198. https://doi.org/10.1002/anie.201908935
  16. Huimin Song, Naizheng Wang, Yunfei Li, Wang Liu, Zheshuai Lin, Jiyong Yao, Guochun Zhang. SrI3O9H: A new alkaline earth metal iodate with two different anionic units using mild aqua-solution method. Solid State Sciences 2019, 97 , 105982. https://doi.org/10.1016/j.solidstatesciences.2019.105982
  17. Qi Wu, Xian Liu, Fei Liang, Siran Xu, Hongbing Pi, Xue Han, Yang Liu, Zheshuai Lin, Yanjun Li. Pb 7 F 12 Cl 2 : a promising infrared nonlinear optical material with high laser damage threshold. Dalton Transactions 2019, 48 (36) , 13529-13535. https://doi.org/10.1039/C9DT02949D
  18. Yawen An, Yang Zhong, Tongqing Sun, Haijun Wang, Zhenpeng Hu, Hongde Liu, Shiguo Liu, Yongfa Kong, Jingjun Xu. Synthesis, structure and characterization of M(IO 3 ) 2 (HIO 3 ) (M = Ca, Sr) as new anhydrous alkaline earth metal bis-iodate hydrogeniodate compounds. Dalton Transactions 2019, 48 (34) , 13074-13080. https://doi.org/10.1039/C9DT02575H
  19. Jin Chen, Chun‐Li Hu, Fei‐Fei Mao, Bing‐Ping Yang, Xiao‐Han Zhang, Jiang‐Gao Mao. REI 5 O 14 (RE=Y and Gd): Promising SHG Materials Featuring the Semicircle‐Shaped I 5 O 143− Polyiodate Anion. Angewandte Chemie 2019, 131 (34) , 11792-11795. https://doi.org/10.1002/ange.201904383
  20. Jin Chen, Chun‐Li Hu, Fei‐Fei Mao, Bing‐Ping Yang, Xiao‐Han Zhang, Jiang‐Gao Mao. REI 5 O 14 (RE=Y and Gd): Promising SHG Materials Featuring the Semicircle‐Shaped I 5 O 143− Polyiodate Anion. Angewandte Chemie International Edition 2019, 58 (34) , 11666-11669. https://doi.org/10.1002/anie.201904383
  21. Ying-Jie Jia, Yi-Gang Chen, Ting Wang, Yao Guo, Xiao-Fang Guan, Xian-Ming Zhang. KBi(IO 3 ) 3 (OH) and NaBi(IO 3 ) 4 : from the centrosymmetric chain to a noncentrosymmetric double layer. Dalton Transactions 2019, 48 (27) , 10320-10326. https://doi.org/10.1039/C9DT01573F
  22. E. L. Belokoneva, O. V. Reutova, O. V. Dimitrova, A. S. Volkov. Synthesis and Crystal Structure of a New Iodate (Pb0.6Ba0.4)(Pb0.4Ba0.6)[IO3]4 Analogous to Sr[IO3]2. Crystallography Reports 2019, 64 (4) , 590-593. https://doi.org/10.1134/S1063774519040047
  23. Fei-Fei Mao, Chun-Li Hu, Jin Chen, Ru-Ling Tang, Bao-Lin Wu, Jiang-Gao Mao. (H 3 O)HCs 2 Nb(IO 3 ) 9 and SrNbO(IO 3 ) 5 : a facile synthetic method using hydrofluoric acid as a solubilizer. Chemical Communications 2019, 55 (48) , 6906-6909. https://doi.org/10.1039/C9CC02774B
  24. Jin Chen, Chun-Li Hu, Fei-Fei Mao, Jiang-He Feng, Jiang-Gao Mao. A Facile Route to Nonlinear Optical Materials: Three-Site Aliovalent Substitution Involving One Cation and Two Anions. Angewandte Chemie 2019, 131 (7) , 2120-2124. https://doi.org/10.1002/ange.201813968
  25. Jin Chen, Chun-Li Hu, Fei-Fei Mao, Jiang-He Feng, Jiang-Gao Mao. A Facile Route to Nonlinear Optical Materials: Three-Site Aliovalent Substitution Involving One Cation and Two Anions. Angewandte Chemie International Edition 2019, 58 (7) , 2098-2102. https://doi.org/10.1002/anie.201813968
  26. Tushagu Abudouwufu, Min Zhang, Shichao Cheng, Zhihua Yang, Shilie Pan. Ce(IO 3 ) 2 F 2 ⋅H 2 O: The First Rare-Earth-Metal Iodate Fluoride with Large Second Harmonic Generation Response. Chemistry - A European Journal 2019, 25 (5) , 1221-1226. https://doi.org/10.1002/chem.201804995

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