Citation: Tao Han, Yijie Zeng, Pengfei Tan, Meihuan Zhao, Yuxuan Liu, Man-Rong Li. Modification of structure and electrical properties of antiperovskite Ni3FeN under high pressure[J]. Chinese Journal of Structural Chemistry, ;2026, 45(9): 100966. doi: 10.1016/j.cjsc.2026.100966 shu

Modification of structure and electrical properties of antiperovskite Ni3FeN under high pressure

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.
- Antiperovskite nitride,
- High pressure,
- Structural phase transition,
- Electrical transport,
- Mechanical properties
1. [1]
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3. [3]
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4. [4]
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6. [6]
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7. [7]
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11. [11]
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12. [12]
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13. [13]
  Zhaohong Chen , Mengzhen Li , Jinfei Lan , Shengqian Hu , Xiaogang Chen . Organic ferroelastic enantiomers with high T_c and large dielectric switching ratio triggered by order-disorder and displacive phase transition. Chinese Chemical Letters, 2024, 35(10): 109548-. doi: 10.1016/j.cclet.2024.109548
14. [14]
  Ying-Yu Zhang , Jia-Qi Luo , Yan Han , Wan-Ying Zhang , Yi Zhang , Hai-Feng Lu , Da-Wei Fu . Bistable switch molecule DPACdCl₄ showing four physical channels and high phase transition temperature. Chinese Chemical Letters, 2025, 36(1): 109530-. doi: 10.1016/j.cclet.2024.109530
15. [15]
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16. [16]
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17. [17]
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18. [18]
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19. [19]
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