Sn[B2O3F2]-The First Tin Fluorooxoborate as Possible NLO Material

被引：84

作者：

Jantz, Stephan G. ^{[1
]}

Dialer, Marwin ^{[1
]}

Bayarjargal, Lkhamsuren ^{[2
]}

Winkler, Bjoern ^{[2
]}

van Wuellen, Leo ^{[3
]}

Pielnhofer, Florian ^{[4
]}

Brgoch, Jakoah ^{[5
]}

Weihrich, Richard ^{[4
]}

Hoeppe, Henning A. ^{[1
]}

机构：

[1] Univ Augsburg, Lehrstuhl Festkorperchem, Univ Str 1, D-86159 Augsburg, Germany

[2] Goethe Univ Frankfurt, Inst Geowissensch, Altenhoferallee 1, D-60438 Frankfurt, Germany

[3] Univ Augsburg, Lehrstuhl Chem Phys & Mat Wissensch, Univ Str 1, D-86159 Augsburg, Germany

[4] Univ Augsburg, Lehrstuhl Ressourcenstrategie, Univ Str 1, D-86159 Augsburg, Germany

[5] Univ Houston, Dept Chem, Univ Pk, Houston, TX 77204 USA

来源：

ADVANCED OPTICAL MATERIALS | 2018年 / 6卷 / 17期

关键词：

2D materials; nonlinear optics; silicate-analogous materials; structure-property relationships; tin fluorooxoborate; NONLINEAR-OPTICAL MATERIALS; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; EFFECTIVE IONIC-RADII; AB-INITIO; CRYSTAL-STRUCTURE; 2ND-HARMONIC GENERATION; VIBRATIONAL-SPECTRA; FLUORIDE; APPROXIMATION;

D O I：

10.1002/adom.201800497

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：8

共 83 条

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