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A new isotropic negative thermal expansion material of CaSnF6 with facile and low-cost synthesis

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Abstract

Double ReO3-type fluorides have a great interest in the field of negative thermal expansion (NTE) and luminescent materials. However, their application is limited by the scarcity of quantity, expensive raw materials, and harsh preparation conditions. In this work we have found a new NTE material, CaSnF6, by applying the concept of the average atomic volume. More importantly, different from the previous solid-phase sintering and direct fluorination methods, the nano CaSnF6 has been synthesized for the first time by solvothermal method. The results of X-ray diffraction (XRD) and Raman spectroscopy show that a phase transition occurs from rhombohedral (\(R\bar 3\)) to cubic (\(Fm\bar 3m\)) structure at about 200 K, and a strong isotropic NTE (αv = −15.78 × 10−6 K−1) appears in the cubic phase. Lattice dynamics calculations from first-principles illustrate that the NTE is due to the transverse vibration of fluorine atoms excited by low-frequency phonons. This work not only broadens the NTE family of fluorides, but also provides a new facile and low-cost fabricati on method for the preparation of NTE fluorides.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 22071221 and 21905252) and Natural Science Foundation of Henan Province (Nos. 212300410086, 222301420040 and 222300420325). All calculations were supported by the National Supercomputing Center in Zhengzhou.

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Authors and Affiliations

  1. Key Laboratory of Materials Physics of Ministry of Education, and School of Physics and Microelectronics, Zhengzhou University, Zhengzhou, 450052, China

    Qilong Gao, Sen Zhang, Yixin Jiao, Yongqiang Qiao, Qiang Sun, Xinwei Shi & Erjun Liang

  2. Department of Physics and Astronomy, University of Padova, Padova, I-35131, Italy

    Andrea Sanson

  3. Beijing Advanced Innovation Center for Materials Genome Engineering, Department of Physical Chemistry, University of Science and Technology Beijing, Beijing, 100083, China

    Jun Chen

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  1. Qilong Gao
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  2. Sen Zhang
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Correspondence to Qilong Gao, Yongqiang Qiao or Xinwei Shi.

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Gao, Q., Zhang, S., Jiao, Y. et al. A new isotropic negative thermal expansion material of CaSnF6 with facile and low-cost synthesis. Nano Res. 16, 5964–5972 (2023). https://doi.org/10.1007/s12274-022-5288-0

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