K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges
Zhang, XY (Zhang, Xueyan); Wu, HP (Wu, Hongping); Cheng, SC (Cheng, Shichao); Han, GP (Han, Guopeng); Yang, ZH (Yang, Zhihua)[ 1 ]; Pan, SL (Pan, Shilie)[ 1 ]
2019
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
Volume58Issue:10Pages:6974-6982
Abstract

Two mixed halogen borate-carbonates K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br) have been successfully synthesized with the hydrothermal method. They crystallize in the space group P (6) over bar 2c, and their structures feature 3D networks consisting of the K9O30Cl polyhedra. The isolated [B4O9](6-) groups and [BO3](3-) triangles are filled in the space of 3D networks. K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br) show the largest band gaps (6.34 and 5.65 eV, respectively) among the borate-carbonate systems. In addition, we investigated the main-group-element borate halides based on the Inorganic Crystal Structure Database, compared the structures, and summarized which structures are beneficial to the formation of isomorphic compounds. Herein, the syntheses, structures, first-principle calculations, and optical properties were reported in the work.

DOI10.1021/acs.inorgchem.9b00593
Indexed BySCI
WOS IDWOS:000469304700045
Citation statistics
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5767
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorYang, ZH (Yang, Zhihua)[ 1 ]; Pan, SL (Pan, Shilie)[ 1 ]
Affiliation1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
Recommended Citation
GB/T 7714
Zhang, XY ,Wu, HP ,Cheng, SC ,et al. K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges[J]. INORGANIC CHEMISTRY,2019,58(10):6974-6982.
APA Zhang, XY ,Wu, HP ,Cheng, SC ,Han, GP ,Yang, ZH ,&Pan, SL .(2019).K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges.INORGANIC CHEMISTRY,58(10),6974-6982.
MLA Zhang, XY ,et al."K-9[B4O5(OH)(4)](3)(CO3)X center dot 7H(2)O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate-Carbonates with Short UV Cutoff Edges".INORGANIC CHEMISTRY 58.10(2019):6974-6982.
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