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. 2024 Mar 22;63(13):e202401302.
doi: 10.1002/anie.202401302. Epub 2024 Feb 22.

Giant Negative Thermal Expansion in Ultralight NaB(CN)4

Qilong Gao  1 , Yixin Jiao  1 , Qiang Sun  1 , Jan A P Sprenger  2 , Maik Finze  2 , Andrea Sanson  3 , Erjun Liang  1 , Xianran Xing  4 , Jun Chen  4
Affiliations

Giant Negative Thermal Expansion in Ultralight NaB(CN)4

Qilong Gao et al. Angew Chem Int Ed Engl. .

Abstract

Negative thermal expansion (NTE) is crucial for controlling the thermomechanical properties of functional materials, albeit being relatively rare. This study reports a giant NTE (αV ∼-9.2 ⋅ 10-5 K-1 , 100-200 K; αV ∼-3.7 ⋅ 10-5 K-1 , 200-650 K) observed in NaB(CN)4 , showcasing interesting ultralight properties. A comprehensive investigation involving synchrotron X-ray diffraction, Raman spectroscopy, and first-principles calculations has been conducted to explore the thermal expansion mechanism. The findings indicate that the low-frequency phonon modes play a primary role in NTE, and non-rigid vibration modes with most negative Grüneisen parameters are the key contributing factor to the giant NTE observed in NaB(CN)4 . This work presents a new material with giant NTE and ultralight mass density, providing insights for the understanding and design of novel NTE materials.

Keywords: Prussian blue analogues; first-principles calculations; negative thermal expansion; non-rigid unit modes; ultralight material.

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