Switching Between Giant Positive and Negative Thermal Expansions of a YFe(CN)6-based Prussian Blue Analogue Induced by Guest Species |
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| Authors: | Qilong Gao Prof Jun Chen Prof Qiang Sun Dahu Chang Dr Qingzhen Huang Dr Hui Wu Prof Andrea Sanson Dr Ruggero Milazzo He Zhu Qiang Li Zhanning Liu Prof Jinxia Deng Prof Xianran Xing |
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| Institution: | 1. Department of Physical Chemistry, University of Science and Technology Beijing, Beijing, 100083 China;2. International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 China;3. NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD, 20899-6102 USA;4. Department of Physics and Astronomy, University of Padova, 35131 Padova, Italy |
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| Abstract: | The control of thermal expansion of solid compounds is intriguing but remains challenging. The effect of guests on the thermal expansion of open-framework structures was investigated. Notably, the presence of guest ions (K+) and molecules (H2O) can substantially switch thermal expansion of YFe(CN)6 from negative (αv=−33.67×10−6 K−1) to positive (αv=+42.72×10−6 K−1)—a range that covers the thermal expansion of most inorganic compounds. The mechanism of such substantial thermal expansion switching is revealed by joint studies with synchrotron X-ray diffraction, X-ray absorption fine structure, neutron powder diffraction, and density functional theory calculations. The presence of guest ions or molecules plays a critical damping effect on transverse vibrations, thus inhibiting negative thermal expansion. An effective method is demonstrated to control the thermal expansion in open-framework materials by adjusting the presence of guests. |
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| Keywords: | crystal structures density functional theory negative thermal expansion Prussian blue analogues rigid unit modes |
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