Ba6Sn6Se13: a new mixed valence selenostannate with NLO property

被引：45
作者：
Feng, Kai [1 ,2 ,3 ]
Jiang, Xingxing [1 ,2 ,3 ]
Kang, Lei [1 ,2 ,3 ]
Yin, Wenlong [1 ,2 ,3 ]
Hao, Wenyu [1 ,2 ,3 ]
Lin, Zheshuai [1 ,2 ]
Yao, Jiyong [1 ,2 ]
Wu, Yicheng [1 ,2 ]
Chen, Chuangtian [1 ,2 ]
机构：
[1] Chinese Acad Sci, Ctr Crystal Res & Dev, Tech Inst Phys & Chem, Beijing 100190, Peoples R China
[2] Chinese Acad Sci, Key Lab Funct Crystals & Laser Technol, Beijing 100190, Peoples R China
[3] Univ Chinese Acad Sci, Beijing 100049, Peoples R China
来源：
DALTON TRANSACTIONS | 2013年 / 42卷 / 37期
基金：
中国国家自然科学基金;
关键词：
STRONG 2ND-HARMONIC GENERATION; OPTICAL PARAMETRIC OSCILLATOR; CRYSTAL-STRUCTURE; PHASE-TRANSITION; RB; SN; BAGA4SE7; BA2SNSE5; EXCHANGE; POLYMER;
D O I：
10.1039/c3dt51317c
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
A new ternary selenostannate Ba6Sn6Se13 has been synthesized by a high temperature solid-state method. The compound crystallizes in the non-centrosymmetric orthorhombic space group P2(1)2(1)2(1) and may be represented as Ba6Sn52+Sn4+Se13 with mixed valence Sn atoms. Sn4+ cations lie in a tetrahedral environment, while Sn2+ cations are found in two kinds of coordination environments: the trigonal pyramid and quadrangular pyramid. SnSen (n = 3, 4, 5) polyhedra are further connected to generate a three-dimensional framework with Ba2+ residing in cavities. Ba6Sn6Se13 shows moderate nonlinear optical response and is the first reported NLO compound in the Ba-Sn-Se system. In addition, diffuse reflectance spectroscopy measurement indicates that the band gap of Ba6Sn6Se13 is 1.52(2) eV and thermal analysis suggests that the compound melts incongruently. The theoretically calculated SHG response and band gap are in good agreement with experimental results.
引用
收藏
页码：13635 / 13641
页数：7
相关论文
共 58 条
  • [21] STRUCTURE TIDY - A COMPUTER-PROGRAM TO STANDARDIZE CRYSTAL-STRUCTURE DATA
    GELATO, LM
    PARTHE, E
    [J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1987, 20 (02) : 139 - 143
  • [22] Syntheses and Characterization of New Mid-Infrared Transparency Compounds: Centric Ba2BiGaS5 and Acentric Ba2BilnS5
    Geng, Lei
    Cheng, Wen-Dan
    Lin, Chen-Sheng
    Zhang, Wei-Long
    Zhang, Hao
    He, Zhang-Zhen
    [J]. INORGANIC CHEMISTRY, 2011, 50 (12) : 5679 - 5686
  • [23] SELF-ENERGY OPERATORS AND EXCHANGE-CORRELATION POTENTIALS IN SEMICONDUCTORS
    GODBY, RW
    SCHLUTER, M
    SHAM, LJ
    [J]. PHYSICAL REVIEW B, 1988, 37 (17): : 10159 - 10175
  • [24] The metastable m-Ba2SnSe5 - Synthesis, Phase Transition, Crystal Structure, Structural Relations and Electronic Structure
    Graf, Christian
    Assoud, Abdeljalil
    Zelinska, Mariya
    Kleinke, Holger
    [J]. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2010, 636 (9-10): : 1821 - 1826
  • [25] Structural properties of GeSe2 at high pressures
    Grande, T
    Ishii, M
    Akaishi, M
    Aasland, S
    Fjellvåg, H
    Stolen, S
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 1999, 145 (01) : 167 - 173
  • [26] Study on a new IR nonlinear optics crystal CsGeCl3
    Gu, QT
    Pan, QW
    Wu, XW
    Shi, W
    Fang, CS
    [J]. JOURNAL OF CRYSTAL GROWTH, 2000, 212 (3-4) : 605 - 607
  • [27] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS
    KLEINMAN, L
    BYLANDER, DM
    [J]. PHYSICAL REVIEW LETTERS, 1982, 48 (20) : 1425 - 1428
  • [28] Klepp K. O., 1994, EUR CRYST M
  • [29] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
    KOHN, W
    SHAM, LJ
    [J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
  • [30] α- and β-A2Hg3M2S8 (A = K, Rb; M = Ge, Sn):: Polar quaternary chalcogenides with strong nonlinear optical response
    Liao, JH
    Marking, GM
    Hsu, KF
    Matsushita, Y
    Ewbank, MD
    Borwick, R
    Cunningham, P
    Rosker, MJ
    Kanatzidis, MG
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (31) : 9484 - 9493
123456