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3424081 
Journal Article 
Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb-2(SeO3)(NO3)(2) 
Meng, CYu; Geng, Lei; Chen, WenT; Wei, MF; Dai, Kai; Lu, HYan; Cheng, WenDan 
2015 
Yes 
Journal of Alloys and Compounds
ISSN: 0925-8388 
640 
39-44 
WOS:000354195600007 
A new polar compound Pb-2(SeO3)(NO3)(2) was synthesized by the conventional facile hydrothermal method at middle temperature 200 degrees C and characterized by X-ray single crystal diffraction, powder diffraction, UV-vis-NIR optical absorption spectrum and infrared spectrum. It crystallizes in the orthorhombic system, space group Pmn2(1) with a = 5.4669(3) angstrom, b = 10.3277(6) angstrom, c = 7.2610(4) angstrom, V = 409.96(4) angstrom(3). The compound features a 2D [Pb-2(SeO3)](infinity)(2) architectures composed of SeO3 and PbO2/PbO3 units. Two unequivalent N(1)O-3 and N(2)O-3 units is inserted between adjacent [Pb-2(SeO3)](infinity)(2) layers to stabilize the whole crystal structure. Second-harmonic generation (SHG) efficiency has been evaluated for powder Pb-2(SeO3)(NO3)(2) samples, showing about 2 times that of KDP reference. Moreover, the compound can achieve I-type phase-matching according to measurements by the Kurtz-Perry method. Theoretical investigations based on the first-principle DFT method were also performed to gain further insights into the crystal structure and optical properties relationship. The calculated band gap value of 3.38 eV is consistent with the optical reflectance measurements value of 3.76 eV. (C) 2015 Elsevier B.V. All rights reserved. 
Pb-2(SeO3)(NO3)(2); Hydrothermal synthesis; X-ray diffraction; SHG