| Author |
Feng, Guoqiang Wei, Wenjuan Li, Zhihua Lin, Zheshuai Gong, Pifu Wu, Xiang Kang, Lei Li, Wei Li, Yanchun Li, Xiaodong Jiang, Xingxing Lu, Peixiang |
| Description |
Author Affiliation: Feng G ( School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China. wl276@hust.edu.cn and Department of Physics and Mechanical & Electrical Engineering, Hubei University of Education, Wuhan 430205, China.); Jiang X ( Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China. zslin@mail.ipc.ac.cn.); Wei W ( School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China. wl276@hust.edu.cn.); Gong P ( Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China. zslin@mail.ipc.ac.cn.); Kang L ( Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China. zslin@mail.ipc.ac.cn.); Li Z ( School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China. wl276@hust.edu.cn.); Li Y ( Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.); Li X ( Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.); Wu X ( School of Earth and Space Sciences, Peking University, Beijing 100871, China.); Lin Z ( Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China. zslin@mail.ipc.ac.cn.); Li W ( School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China. wl276@hust.edu.cn.); Lu P ( School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China. wl276@hust.edu.cn and Laboratory for Optical Information Technology, Wuhan Institute of Technology, Wuhan 430205, China.) |
| Abstract |
The high pressure behaviour of a cubic dense inorganic–organic framework $[DABCOH_{2}^{2+}][K(ClO_{4})_{3}]$ $(DABCOH_{2}^{2+}$ = diazabicyclo[2.2.2]octane-1,4-diium) has been systematically studied via synchrotron X-ray powder diffraction, over the range of 0–3.12 GPa. The framework $[DABCOH_{2}^{2+}][K(ClO_{4})_{3}]$ shows a more rigid response, with a bulk modulus of 30(1) GPa and an axial compressibility of 7.6(4) × $10^{−3}$ $GPa^{−1},$ compared with ZIF-8 and the dense hybrid solar cell perovskite $CH_{3}NH_{3}PbI_{3}.$ Density functional theory calculations reveal that the structural change in $[DABCOH_{2}^{2+}][K(ClO_{4})_{3}]$ is attributed to the contraction of the $KO_{12}$ polyhedra, which consequently results in the rotation of the perchlorate linkers and synergistic movement of the $DABCOH_{2}^{2+}$ guest. Further extensive theoretical calculations of full elastic tensors give full mapping of the Young's moduli, shear moduli and Poisson's ratios of $[DABCOH_{2}^{2+}][K(ClO_{4})_{3}],$ which are in the range of 31.6–36.6, 12.3–14.6 GPa and 0.2–0.32, respectively. The Young's and shear moduli of $[DABCOH_{2}^{2+}][K(ClO_{4})_{3}]$ are larger than those of cubic MOF-5, ZIF-8 and $CH_{3}NH_{3}PbI_{3}.$ In addition, the narrow range of Poisson's ratios in $[DABCOH_{2}^{2+}][K(ClO_{4})_{3}]$ indicates its very isotropic nature in response to biaxial stress. |
