Ba6Sn6Se13: a new mixed valence selenostannate with NLO property

被引：47

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

页码：13635 / 13641

页数：7

共 58 条

[21] STRUCTURE TIDY - A COMPUTER-PROGRAM TO STANDARDIZE CRYSTAL-STRUCTURE DATA [J].

GELATO, LM ;

PARTHE, E .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1987, 20 (02) :139-143

[22] Syntheses and Characterization of New Mid-Infrared Transparency Compounds: Centric Ba2BiGaS5 and Acentric Ba2BilnS5 [J].

Geng, Lei ;

Cheng, Wen-Dan ;

Lin, Chen-Sheng ;

Zhang, Wei-Long ;

Zhang, Hao ;

He, Zhang-Zhen .

INORGANIC CHEMISTRY, 2011, 50 (12) :5679-5686

[23] SELF-ENERGY OPERATORS AND EXCHANGE-CORRELATION POTENTIALS IN SEMICONDUCTORS [J].

GODBY, RW ;

SCHLUTER, M ;

SHAM, LJ .

PHYSICAL REVIEW B, 1988, 37 (17) :10159-10175

[24] The metastable m-Ba2SnSe5 - Synthesis, Phase Transition, Crystal Structure, Structural Relations and Electronic Structure [J].

Graf, Christian ;

Assoud, Abdeljalil ;

Zelinska, Mariya ;

Kleinke, Holger .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2010, 636 (9-10) :1821-1826

[25] Structural properties of GeSe2 at high pressures [J].

Grande, T ;

Ishii, M ;

Akaishi, M ;

Aasland, S ;

Fjellvåg, H ;

Stolen, S .

JOURNAL OF SOLID STATE CHEMISTRY, 1999, 145 (01) :167-173

[26] Study on a new IR nonlinear optics crystal CsGeCl3 [J].

Gu, QT ;

Pan, QW ;

Wu, XW ;

Shi, W ;

Fang, CS .

JOURNAL OF CRYSTAL GROWTH, 2000, 212 (3-4) :605-607

[27] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS [J].

KLEINMAN, L ;

BYLANDER, DM .

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 [J].

KOHN, W ;

SHAM, LJ .

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 [J].

Liao, JH ;

Marking, GM ;

Hsu, KF ;

Matsushita, Y ;

Ewbank, MD ;

Borwick, R ;

Cunningham, P ;

Rosker, MJ ;

Kanatzidis, MG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (31) :9484-9493

← 1 2 3 4 5 6 →