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Ba3(BO3)(CO3)F: The First Borate Carbonate Fluoride Synthesized by the High-Temperature Solution Method |
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| Authors: | Chunmei Huang Prof. Fangfang Zhang Shichao Cheng Prof. Zhihua Yang Hao Li Prof. Shilie Pan |
| Affiliation: | 1. CAS Key Laboratory of Functional Materials and Devices for Special, Environments, Xinjiang Technical Institute of Physics and Chemistry, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi, 830011 P. R. China Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049 P. R. China These authors contributed equally to this work.;2. CAS Key Laboratory of Functional Materials and Devices for Special, Environments, Xinjiang Technical Institute of Physics and Chemistry, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi, 830011 P. R. China;3. CAS Key Laboratory of Functional Materials and Devices for Special, Environments, Xinjiang Technical Institute of Physics and Chemistry, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi, 830011 P. R. China Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049 P. R. China |
| Abstract: | In contrast to the well-investigated halogen-containing borates and carbonates, very few halogen-containing borate carbonate compounds have been reported. Specifically, no example of borate carbonate fluoride has been synthesized successfully until now. Herein, the planar π-conjugated units [BO3]3− and [CO3]2− and the F− ions are introduced simultaneously into one crystal structure resulting in the first borate carbonate fluoride, Ba3(BO3)(CO3)F, by the high-temperature solution method in the atmosphere. Its structure features a hexagonal channel formed by the [BO3]3− and [CO3]2− units with the [F3Ba8]13+ trimers filled in the channel. Various characterizations including single crystal- and powder-XRD, EDX, IR, UV-vis-NIR, and TG-DSC, together with the first principles calculation have been carried out to verify the structure and fully understand the structure–property relationships. |
| Keywords: | borate carbonate borate fluoride first-principle calculations synthesis |