Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na 2 SiF 6 | Zendy

Zhang Wenyao | Zendy; Jing Qun | Zendy; Fang Yuan | Zendy; Chen Zhaohui | Zendy

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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 .

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