Design and Syntheses of Three Novel Carbonate Halides: Cs3Pb2(CO3)3I,KBa2(CO3)2F,and RbBa2(CO3)2F |
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| Authors: | Lili Liu Dr Yun Yang Dr Xiaoyu Dong Bingbing Zhang Dr Ying Wang Prof Zhihua Yang Prof Shilie Pan |
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| Institution: | 1. Key Laboratory of Functional Materials and Devices for Special, Environments of CAS, Xinjiang Technical Institute of Physics and Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Urumqi, P.R. China;2. University of Chinese Academy of Sciences, Beijing, P.R. China |
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| Abstract: | Three new carbonate halides, Cs3Pb2(CO3)3I, KBa2(CO3)2F and RbBa2(CO3)2F have been synthesized with hydrothermal and solid‐state methods. Cs3Pb2(CO3)3I is the first product in the lead carbonate iodides family; KBa2(CO3)2F and RbBa2(CO3)2F are the first two centrosymmetric compounds found in the alkaline–alkaline earth carbonate fluorides family. Cs3Pb2(CO3)3I crystallizes in a centrosymmetric space group C2/m, and exhibits a two‐ dimensional layered structure which is formed by Cs4Pb4(CO3)6I2]∞ double‐layers consisting of Pb2(CO3)3I]∞ single‐layers bridged by the Cs atoms. KBa2(CO3)2F and RbBa2(CO3)2F, which are isostructural, crystallize in a trigonal crystal system with a centric space group of R featuring a honeycomb‐like framework. First principle calculations indicate that Cs3Pb2(CO3)3I 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. |
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| Keywords: | crystal structures density functional calculations halides physical chemistry X-ray diffraction |
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