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High-pressure study on calcium azide (Ca(N3)2): Bending of azide ions stabilizes the structure |
| Xiaoxin Wu(武晓鑫)1,2, Yingjian Wang(王颖健)1,2, Siqi Li(李思琪)1,2, Juncheng Lv(吕俊呈)1,2, Jingshu Wang(王婧姝)1,2, Lihua Yang(杨丽华)1,2, Qi Zhang(张旗)1,2, Yanqing Liu(刘艳清)1,2, Junkai Zhang(张俊凯)1,2,†, and Hongsheng Jia(贾洪声)1,2 |
1 Key Laboratory of Functional Materials Physics and Chemistry (Ministry of Education), College of Physics, Jilin Normal University, Changchun 130103, China;
2 The Joint Laboratory of MXene Materials, Jilin Normal University & Jilin 11 Technology Co., Ltd., Changchun 130103, China |
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Abstract The high-pressure structure and elastic properties of calcium azide (Ca(N$_{3}$)$_{2}$) were investigated using in-situ high-pressure x-ray diffraction and Raman scattering up to 54 GPa and 19 GPa, respectively. The compressibility of Ca(N$_{3}$)$_{2}$ changed as the pressure increased, and no phase transition occurred within the pressure from ambient pressure up to 54 GPa. The measured zero-pressure bulk modulus of Ca(N$_{3}$)$_{2 }$ is higher than that of other alkali metal azides, due to differences in the ionic character of their metal-azide bonds. Using CASTEP, all vibration modes of Ca(N$_{3}$)$_{2}$ were accurately identified in the vibrational spectrum at ambient pressure. In the high-pressure vibration study, several external modes (ext.) and internal bending modes ($\nu _2$) of azide anions (N$_{3}^{-}$) softened up to $\sim 7$ GPa and then hardened beyond that pressure. This evidence is consistent with the variation observed in the $F_{\rm E}$-$f_{\rm E}$ data analyzed from the XRD result, where the slope of the curve changes at 7.1 GPa. The main behaviors under pressure are the alternating compression, rotation, and bending of N$_{3}^{-}$ ions. The bending behavior makes the structure of Ca(N$_{3}$)$_{2}$ more stable under pressure.
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Received: 18 December 2023
Revised: 05 February 2024
Accepted manuscript online: 21 February 2024
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PACS:
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62.50.-p
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(High-pressure effects in solids and liquids)
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| Fund: Project supported financially by the Program for the Development of Science and Technology of Jilin Province, China (Grant Nos. YDZJ202301ZYTS382, YDZJ202201ZYTS316, and 20230101285JC), the National Natural Science Foundation of China (Grant No. 11904128), the Program for Science and Technology of Education Department of Jilin Province, China (Grant Nos. JJKH20220438KJ and JJKH20220423KJ), and the Program for the Jilin Provincial Development and Reform Commission Project (Grant No. 2022C040-6). |
Corresponding Authors:
Junkai Zhang, Hongsheng Jia
E-mail: zjk8688@126.com;jiahs@jlnu.edu.cn
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Cite this article:
Xiaoxin Wu(武晓鑫), Yingjian Wang(王颖健), Siqi Li(李思琪), Juncheng Lv(吕俊呈), Jingshu Wang(王婧姝), Lihua Yang(杨丽华), Qi Zhang(张旗), Yanqing Liu(刘艳清), Junkai Zhang(张俊凯), and Hongsheng Jia(贾洪声) High-pressure study on calcium azide (Ca(N3)2): Bending of azide ions stabilizes the structure 2024 Chin. Phys. B 33 056201
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