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Modification of structure and electrical properties of antiperovskite Ni3FeN under high pressure
Tao Han, Yijie Zeng, Pengfei Tan, Meihuan Zhao, Yuxuan Liu, Man-Rong Li*
https://doi.org/10.1016/j.cjsc.2026.100966
Antiperovskite nitride; High pressure; Structural phase transition; Electrical transport; Mechanical properties
ABSTRACT
We investigated Ni3FeN under high pressure through in situ synchrotron X-ray diffraction and resistance measurements. An irreversible structural phase transition from Pm-3m to Cmcm was observed at approximately 16.0 GPa. The transition is driven by the displacement of Fe along the b-axis and the pronounced tilting and distortion of NNi6 octahedra along the c-axis, which breaks the original cubic symmetry. This structural change leads to a significant softening of the mechanical properties, as evidenced by a more than 40% reduction in the bulk modulus (from 249.8(2) to 150.4(5) GPa) and an increase in average Ni–N bond length. Bond angle variance Bond angle variance and quadratic elongation are determined to validate distortions in NNi6 octahedron. Concurrently, analysis of the resistance-temperature (R-T) dependence reveals a crossover in scattering mechanisms, where the distorted octahedral network severely impedes electron conduction, resulting in an anomalous rise in resistance near the transition pressure, particularly at low temperatures. These findings extended the modification of structure and physical properties of Ni3FeN to high-pressure region, and laid foundation for future material design and applications in antiperovskites.
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