Design and Syntheses of Three Novel Carbonate Halides: Cs3Pb2(CO3)(3)I, KBa2(CO3)(2)F, and RbBa2(CO3)(2)F
Liu, Lili; Yang, Yun; Dong, Xiaoyu; Zhang, Bingbing; Wang, Ying; Yang, Zhihua; Pan, Shilie
2016
Source PublicationChemistry - A European Journal
ISSN0947-6539
Volume22Issue:9Pages:2944-2954
Abstract

Three new carbonate halides, Cs3 Pb2 (CO3 )3 I, KBa2 (CO3 )2 F and RbBa2 (CO3 )2 F have been synthesized with hydrothermal and solid-state methods. Cs3 Pb2 (CO3 )3 I is the first product in the lead carbonate iodides family; KBa2 (CO3 )2 F and RbBa2 (CO3 )2 F are the first two centrosymmetric compounds found in the alkaline-alkaline earth carbonate fluorides family. Cs3 Pb2 (CO3 )3 I crystallizes in a centrosymmetric space group C2/m, and exhibits a two- dimensional layered structure which is formed by [Cs4 Pb4 (CO3 )6 I2 ] double-layers consisting of [Pb2 (CO3 )3 I] single-layers bridged by the Cs atoms. KBa2 (CO3 )2 F and RbBa2 (CO3 )2 F, which are isostructural, crystallize in a trigonal crystal system with a centric space group of R3 featuring a honeycomb-like framework. First principle calculations indicate that Cs3 Pb2 (CO3 )3 I has a moderate birefringence and explain the difference between the band gaps of the title compounds from electron structures. The effects of cations and halogens on the structures and properties of the title compounds are also discussed.

KeywordCrystal Structures Density Functional Calculations Halides Physical Chemistry X-ray Diffraction
DOI10.1002/chem.201504552
Indexed BySCI
WOS IDWOS:000379691100001
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4349
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, Yun; Yang, Zhihua; Pan, Shilie
Affiliation1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Liu, Lili,Yang, Yun,Dong, Xiaoyu,et al. Design and Syntheses of Three Novel Carbonate Halides: Cs3Pb2(CO3)(3)I, KBa2(CO3)(2)F, and RbBa2(CO3)(2)F[J]. Chemistry - A European Journal,2016,22(9):2944-2954.
APA Liu, Lili.,Yang, Yun.,Dong, Xiaoyu.,Zhang, Bingbing.,Wang, Ying.,...&Pan, Shilie.(2016).Design and Syntheses of Three Novel Carbonate Halides: Cs3Pb2(CO3)(3)I, KBa2(CO3)(2)F, and RbBa2(CO3)(2)F.Chemistry - A European Journal,22(9),2944-2954.
MLA Liu, Lili,et al."Design and Syntheses of Three Novel Carbonate Halides: Cs3Pb2(CO3)(3)I, KBa2(CO3)(2)F, and RbBa2(CO3)(2)F".Chemistry - A European Journal 22.9(2016):2944-2954.
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