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  • Title: Understanding Large Negative Thermal Expansion of NdFe(CN)6 through the Electronic Structure and Lattice Dynamics.
    Author: Jiao Y, Gao Q, Sanson A, Liang E, Sun Q, Chen J.
    Journal: Inorg Chem; 2022 May 23; 61(20):7813-7819. PubMed ID: 35543502.
    Abstract:
    A large negative thermal expansion (NTE) (αv = -4.1 × 10-5 K-1, 100-525 K) has been discovered in NdFe(CN)6. Here, the synchrotron X-ray diffraction and lattice dynamics calculations using the density functional theory were conducted to understand the NTE in NdFe(CN)6. The information obtained on the bond nature of the Nd-N≡C-Fe linkage and on the atomic thermal vibrations suggests that the transverse vibrations of the -N≡C- group, in particular from N atoms, produced the NTE in NdFe(CN)6. This is corroborated by the calculated Grüneisen parameters, which confirm the relationship between NTE and CN atomic vibrations. The results provide a helpful contribution toward the realization of new materials with negative or controllable thermal expansion.
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