Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence
Liu, LL (Liu, Lili); Yang, Y (Yang, Yun); Li, LP (Li, Linping); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie); Pan, SL
2016
发表期刊DALTON TRANSACTIONS
卷号45期号:47页码:18977-18983
摘要Pb2Bi2GaB3O11, a new congruent-melting galloborate, which simultaneously contains two types of lone pair cations and a pi-conjugated system in one crystal structure, has been discovered through spontaneous crystallization. Single-crystal X-ray structural analysis shows that Pb2Bi2GaB3O11 crystallizes in the monoclinic space group of C2/c. The parameters of the unit cell are a = 17.318(5) A, b = 8.868(3) A, c = 6.779(2) A, beta = 90.238(4)degrees and Z = 6. The structure of Pb2Bi2GaB3O11 features three kinds of tunnels, circled by cation polyhedra, in two of which isolated BO3 groups reside. However, the open Bi4O4 channel, as the third tunnel formed by the Bi O polyhedra, is hollow. Pb2Bi2GaB3O11 possesses an experimental band gap of 4.43 eV and an ultraviolet (UV) cut-off edge of about 280 nm, which is proven by its diffuse reflection spectrum. Theoretical calculations have also been executed to evaluate its band structure, partial density of state (PDOS) and birefringence. The results indicate that the title compound possesses a direct band gap with a theoretical value of 3.48 eV, and even indicate that the Pb2+ and Bi3+ ions are stereochemically active and cooperate with the BO3 groups, which contributes to a moderate birefringence of about 0.07 at 589 nm for Pb2Bi2GaB3O11.
DOI10.1039/c6dt03761e
收录类别SCI
WOS记录号WOS:000390082900024
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文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4711
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Pan, SL
作者单位1.Chinese Acad Sci, 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, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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GB/T 7714
Liu, LL ,Yang, Y ,Li, LP ,et al. Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence[J]. DALTON TRANSACTIONS,2016,45(47):18977-18983.
APA Liu, LL ,Yang, Y ,Li, LP ,Yang, ZH ,Pan, SL ,&Pan, SL.(2016).Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence.DALTON TRANSACTIONS,45(47),18977-18983.
MLA Liu, LL ,et al."Pb2Bi2GaB3O11, a new congruent-melting galloborate containing two types of asymmetric cations with a moderate birefringence".DALTON TRANSACTIONS 45.47(2016):18977-18983.
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