New Ultraviolet Nonlinear Optical Crystal Rb3Hg2(SO4)3Cl

Yunxia SONG; Yinglei HAN; Tao YAN; Min LUO

doi:10.15541/jim20220667

Journals >Journal of Inorganic Materials >Volume 38 >Issue 7 >Page 778 > Article

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

New Ultraviolet Nonlinear Optical Crystal Rb₃Hg₂(SO₄)₃Cl

Yunxia SONG¹, Yinglei HAN², Tao YAN^2、*, and Min LUO^2、*

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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DOI: 10.15541/jim20220667 Cite this Article

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 Copy Citation Text

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XRD pattern of (a) Rb3Hg2(SO4)3Cl and its crystal data fitting results (b)

1. XRD pattern of (a) Rb₃Hg₂(SO₄)₃Cl and its crystal data fitting results (b)

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Energy dispersive X-ray spectrum of Rb3Hg2(SO4)3Cl

2. Energy dispersive X-ray spectrum of Rb₃Hg₂(SO₄)₃Cl

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3. TG curve of Rb₃Hg₂(SO₄)₃Cl

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4. Crystal structure of Rb₃Hg₂(SO₄)₃Cl

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5. UV-Vis-NIR diffuse reflectance spectrum of Rb₃Hg₂(SO₄)₃Cl

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6. Images of Rb₃Hg₂(SO₄)₃Cl birefringence

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7. SHG measurements of Rb₃Hg₂(SO₄)₃Cl ground crystals (red) with KDP (black) as a reference

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8. Energy band structures and electronic density distribution of Rb₃Hg₂(SO₄)₃Cl

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9. Calculated electron density diagram of Rb₃Hg₂(SO₄)₃Cl

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10. Calculated SHG coefficients of Rb₃Hg₂(SO₄)₃Cl

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$Calculated refractive index dispersion curves of Rb3Hg2(SO4)3Cl$

11. Calculated refractive index dispersion curves of Rb₃Hg₂(SO₄)₃Cl

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Parameters	Rb₃Hg₂(SO₄)₃Cl
Mass formula	981.22
Crystal system	Monoclinic
Space group	P2₁
a/nm	0.78653(2)
b/nm	0.97901(2)
c/nm	1.00104(3)
β/(°)	111.095(3)
V/nm³	0.71916(3)
Z	2
ρ(calcd)/(g·cm^-3)	4.531
Temperature/K	293(2)
λ/nm	0.071073
F(000)	864.0
μ/mm^-1	39.701
Rint	0.0304
R/wR (I>2σ(I))	0.0304/0.0703
R/wR (all data)	0.0317/0.0712
GOF on F²	1.023
Largest diff. peak and hole (e/nm^-3)	1.22×10^-3 and -1.76×10^-3

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

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Species	Dipole moment/D
Species	x	y	z	Total
HgO₅(typeⅠ)	1.277	0.673	-0.563	1.549
HgO₅(typeⅡ)	-1.277	0.673	0.563	1.549
∑_Hg-O	0	1.346	0	1.346
HgO₄Cl(typeⅠ)	0.270	3.231	-1.591	3.611
HgO₄Cl(typeⅡ)	-0.262	3.224	1.591	3.605
∑_Hg-O& ∑_Hg-Cl	0.008	6.455	0	6.455
SO₄(typeⅠ)	-0.928	-0.103	2.047	2.250
SO₄(typeⅡ)	-1.177	1.609	0.607	2.084
SO₄(typeⅢ)	1.767	-0.702	-1.505	2.425
SO₄(typeⅣ)	0.928	-0.102	-2.039	2.243
SO₄(typeⅤ)	-1.765	-0.702	1.512	2.428
SO₄(typeⅥ)	1.176	1.611	-0.608	2.085
∑_S-O	0.001	1.611	0.014	1.611

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

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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