Journal of Inorganic Materials, Volume. 38, Issue 7, 778(2023)

New Ultraviolet Nonlinear Optical Crystal Rb3Hg2(SO4)3Cl

Yunxia SONG1... Yinglei HAN2, Tao YAN2,* and Min LUO2,* |Show fewer author(s)
Author Affiliations
  • 11. School of Electronic, Electrical Engineering and Physics, Fujian University of Technology, Fuzhou 350108, China
  • 22. Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
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    Figures & Tables(13)
    XRD pattern of (a) Rb3Hg2(SO4)3Cl and its crystal data fitting results (b)
    Energy dispersive X-ray spectrum of Rb3Hg2(SO4)3Cl
    TG curve of Rb3Hg2(SO4)3Cl
    Crystal structure of Rb3Hg2(SO4)3Cl
    UV-Vis-NIR diffuse reflectance spectrum of Rb3Hg2(SO4)3Cl
    Images of Rb3Hg2(SO4)3Cl birefringence
    SHG measurements of Rb3Hg2(SO4)3Cl ground crystals (red) with KDP (black) as a reference
    Energy band structures and electronic density distribution of Rb3Hg2(SO4)3Cl
    Calculated electron density diagram of Rb3Hg2(SO4)3Cl
    Calculated SHG coefficients of Rb3Hg2(SO4)3Cl
    Calculated refractive index dispersion curves of Rb3Hg2(SO4)3Cl
    • Table 1. Crystal parameters and structure refinements for Rb3Hg2(SO4)3Cl

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      Table 1. Crystal parameters and structure refinements for Rb3Hg2(SO4)3Cl

      ParametersRb3Hg2(SO4)3Cl
      Mass formula981.22
      Crystal systemMonoclinic
      Space groupP21
      a/nm0.78653(2)
      b/nm0.97901(2)
      c/nm1.00104(3)
      β/(°)111.095(3)
      V/nm30.71916(3)
      Z2
      ρ(calcd)/(g·cm-3)4.531
      Temperature/K293(2)
      λ/nm0.071073
      F(000)864.0
      μ/mm-139.701
      Rint0.0304
      R/wR (I>2σ(I))0.0304/0.0703
      R/wR (all data)0.0317/0.0712
      GOF on F21.023
      Largest diff. peak and hole (e/nm-3)1.22×10-3 and -1.76×10-3
    • Table 2. Calculated dipole moments of Rb3Hg2(SO4)3Cl

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      Table 2. Calculated dipole moments of Rb3Hg2(SO4)3Cl

      SpeciesDipole moment/D
      xyzTotal
      HgO5(typeⅠ)1.2770.673-0.5631.549
      HgO5(typeⅡ)-1.2770.6730.5631.549
      Hg-O01.34601.346
      HgO4Cl(typeⅠ)0.2703.231-1.5913.611
      HgO4Cl(typeⅡ)-0.2623.2241.5913.605
      Hg-O & ∑Hg-Cl0.0086.45506.455
      SO4 (typeⅠ)-0.928-0.1032.0472.250
      SO4 (typeⅡ)-1.1771.6090.6072.084
      SO4 (typeⅢ)1.767-0.702-1.5052.425
      SO4 (typeⅣ)0.928-0.102-2.0392.243
      SO4 (typeⅤ)-1.765-0.7021.5122.428
      SO4 (typeⅥ)1.1761.611-0.6082.085
      S-O0.0011.6110.0141.611
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    Yunxia SONG, Yinglei HAN, Tao YAN, Min LUO. New Ultraviolet Nonlinear Optical Crystal Rb3Hg2(SO4)3Cl [J]. Journal of Inorganic Materials, 2023, 38(7): 778

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    Paper Information

    Category:

    Received: Nov. 9, 2022

    Accepted: --

    Published Online: Dec. 28, 2023

    The Author Email: YAN Tao (yantao@fjirsm.ac.cn), LUO Min (lm8901@fjirsm.ac.cn)

    DOI:10.15541/jim20220667

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