期刊
ADVANCED OPTICAL MATERIALS
卷 6, 期 17, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adom.201800497
关键词
2D materials; nonlinear optics; silicate-analogous materials; structure-property relationships; tin fluorooxoborate
Herein, the crystal structure as well as second-harmonic-generation (SHG), thermal and spectroscopic properties of Sn[B2O3F2] (TFB = tin-fluorooxo-borate) are presented. TFB adopts a novel non-centrosymmetric crystal structure, which is determined by single-crystal X-ray diffraction (XRD) (P31m, Z = 1, a = 4.5072(2) angstrom, c = 4.7624(3) angstrom) and comprises [B2O3F2](2-) layers consisting solely of BO3F tetrahedra; the covalent B-F bonds are unequivocally localized via solid-state NMR spectroscopy as well as density functional theory (DFT) calculations. TFB is insensitive to air and moisture, shows a stronger SHG intensity than K[H2PO4] (KDP) and a bandgap of approximate to 5 eV. The thermal decomposition yields two new borate fluorides.
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