Ba2Cd(B3O6)2: A congruent-melting compound with isolated B3O6 units

Xiaoyu Dong; Liang Cui; Yunjing Shi; Shilie Pan; Zhongxiang Zhou; Zhihua Yang; Bingbing Zhang; Xiangzhan Jiang; Yun Yang; Zhaohui Chen; Zhenjun Huang

doi:10.1002/zaac.201300047

Ba₂Cd(B₃O₆)₂: A congruent-melting compound with isolated B₃O₆ units

Xiaoyu Dong
, Liang Cui
, Yunjing Shi
, Shilie Pan^*
, Zhongxiang Zhou
, Zhihua Yang
, Bingbing Zhang
, Xiangzhan Jiang
, Yun Yang
, Zhaohui Chen
, Zhenjun Huang

^*Corresponding author for this work

Xinjiang Technical Institute of Physics and Chemistry
University of Chinese Academy of Sciences

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

The single crystals of Ba₂Cd(B₃O₆) ₂ were grown by the spontaneous crystallization method for the first time. They crystallize in the centrosymmetric trigonal space group R$\bar{3}$ with a = 7.143(3) Å, c = 17.405(16) Å, and Z = 3. The structure is characterized by isolated B₃O₆ units, and the Ba²⁺ and Cd²⁺ cations connect with B ₃O₆ rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba₂Cd(B₃O₆) ₂ melts congruently. First-principles electronic structure calculation performed with the density functional theory (DFT) method shows that the calculated bandgaps are 4.66 eV, which is in good agreement with the UV/Vis/NIR experimental value 4.59 eV. The calculation shows that the Ba ₂Cd(B₃O₆)₂ crystal has a large birefringence (Δn = 0.0875-0.0569 from 270 nm to 2600 nm), which demonstrates that Ba₂Cd(B₃O₆)₂ is a potential birefringence crystal.

Original language	English
Pages (from-to)	988-993
Number of pages	6
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	639
Issue number	6
DOIs	https://doi.org/10.1002/zaac.201300047
State	Published - May 2013
Externally published	Yes

Keywords

BaCd(BO )
Birefringence
Borate
Congruent-melting

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10.1002/zaac.201300047

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@article{4c5c47e7ed03449bb85502bb822f1842,

title = "Ba2Cd(B3O6)2: A congruent-melting compound with isolated B3O6 units",

abstract = "The single crystals of Ba2Cd(B3O6) 2 were grown by the spontaneous crystallization method for the first time. They crystallize in the centrosymmetric trigonal space group R\$\textbackslash{}bar\{3\}\$ with a = 7.143(3) {\AA}, c = 17.405(16) {\AA}, and Z = 3. The structure is characterized by isolated B3O6 units, and the Ba2+ and Cd2+ cations connect with B 3O6 rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba2Cd(B3O6) 2 melts congruently. First-principles electronic structure calculation performed with the density functional theory (DFT) method shows that the calculated bandgaps are 4.66 eV, which is in good agreement with the UV/Vis/NIR experimental value 4.59 eV. The calculation shows that the Ba 2Cd(B3O6)2 crystal has a large birefringence (Δn = 0.0875-0.0569 from 270 nm to 2600 nm), which demonstrates that Ba2Cd(B3O6)2 is a potential birefringence crystal.",

keywords = "BaCd(BO ), Birefringence, Borate, Congruent-melting",

author = "Xiaoyu Dong and Liang Cui and Yunjing Shi and Shilie Pan and Zhongxiang Zhou and Zhihua Yang and Bingbing Zhang and Xiangzhan Jiang and Yun Yang and Zhaohui Chen and Zhenjun Huang",

year = "2013",

month = may,

doi = "10.1002/zaac.201300047",

language = "英语",

volume = "639",

pages = "988--993",

journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",

issn = "0044-2313",

publisher = "Wiley-VCH Verlag",

number = "6",

}

TY - JOUR

T1 - Ba2Cd(B3O6)2

T2 - A congruent-melting compound with isolated B3O6 units

AU - Dong, Xiaoyu

AU - Cui, Liang

AU - Shi, Yunjing

AU - Pan, Shilie

AU - Zhou, Zhongxiang

AU - Yang, Zhihua

AU - Zhang, Bingbing

AU - Jiang, Xiangzhan

AU - Yang, Yun

AU - Chen, Zhaohui

AU - Huang, Zhenjun

PY - 2013/5

Y1 - 2013/5

N2 - The single crystals of Ba2Cd(B3O6) 2 were grown by the spontaneous crystallization method for the first time. They crystallize in the centrosymmetric trigonal space group R$\bar{3}$ with a = 7.143(3) Å, c = 17.405(16) Å, and Z = 3. The structure is characterized by isolated B3O6 units, and the Ba2+ and Cd2+ cations connect with B 3O6 rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba2Cd(B3O6) 2 melts congruently. First-principles electronic structure calculation performed with the density functional theory (DFT) method shows that the calculated bandgaps are 4.66 eV, which is in good agreement with the UV/Vis/NIR experimental value 4.59 eV. The calculation shows that the Ba 2Cd(B3O6)2 crystal has a large birefringence (Δn = 0.0875-0.0569 from 270 nm to 2600 nm), which demonstrates that Ba2Cd(B3O6)2 is a potential birefringence crystal.

AB - The single crystals of Ba2Cd(B3O6) 2 were grown by the spontaneous crystallization method for the first time. They crystallize in the centrosymmetric trigonal space group R$\bar{3}$ with a = 7.143(3) Å, c = 17.405(16) Å, and Z = 3. The structure is characterized by isolated B3O6 units, and the Ba2+ and Cd2+ cations connect with B 3O6 rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba2Cd(B3O6) 2 melts congruently. First-principles electronic structure calculation performed with the density functional theory (DFT) method shows that the calculated bandgaps are 4.66 eV, which is in good agreement with the UV/Vis/NIR experimental value 4.59 eV. The calculation shows that the Ba 2Cd(B3O6)2 crystal has a large birefringence (Δn = 0.0875-0.0569 from 270 nm to 2600 nm), which demonstrates that Ba2Cd(B3O6)2 is a potential birefringence crystal.

KW - BaCd(BO )

KW - Birefringence

KW - Borate

KW - Congruent-melting

UR - https://www.scopus.com/pages/publications/84878202822

U2 - 10.1002/zaac.201300047

DO - 10.1002/zaac.201300047

M3 - 文章

AN - SCOPUS:84878202822

SN - 0044-2313

VL - 639

SP - 988

EP - 993

JO - Zeitschrift fur Anorganische und Allgemeine Chemie

JF - Zeitschrift fur Anorganische und Allgemeine Chemie

IS - 6

ER -

Ba₂Cd(B₃O₆)₂: A congruent-melting compound with isolated B₃O₆ units

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Keywords

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