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Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na 2 SiF 6
Author(s) -
Zhang Wenyao,
Jing Qun,
Fang Yuan,
Chen Zhaohui
Publication year - 2017
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201700322
Subject(s) - castep , band gap , materials science , crystal structure , thermogravimetric analysis , infrared , crystal (programming language) , infrared spectroscopy , spectroscopy , analytical chemistry (journal) , differential scanning calorimetry , ultraviolet visible spectroscopy , crystallography , chemistry , optics , optoelectronics , physics , programming language , organic chemistry , chromatography , computer science , thermodynamics , quantum mechanics
Nonlinear optical crystals of fluosilicate Na 2 SiF 6 are synthesized via hydrothermal method and its structure is determined by single‐crystal X‐ray diffraction (XRD). The space group of Na 2 SiF 6 is P 321 with cell parameters a = 8.8715(3) Å, c = 5.0484(5) Å, Z = 3, V = 344.09(4) Å 3 . The properties of the crystal are measured by powder XRD, infrared (IR) spectroscopy, ultraviolet/visible (UV/Vis) near‐infrared (NIR) diffuse reflectance spectroscopy, thermogravimetric (TG), and differential scanning calorimetry (DSC) analysis. The bandgap calculated using CASTEP is 7.41 eV, indicating that the cut‐off edge of the Na 2 SiF 6 crystal can be down to deep‐UV energy region. The first‐principles studies were performed to elucidate the structure/property relationship of Na 2 SiF 6 .