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论文题目  Pressure-Driven Cation Redistribution and Structural Evolution in Inverse Spinel NiAl2O4 
论文题目(英文) Pressure-Driven Cation Redistribution and Structural Evolution in Inverse Spinel NiAl2O4  
作者 郑直(1);熊梦君(1);梅升华(1) 
发表年度 2026-04-18 
26 
 
页码 9 
期刊名称 CRYSTAL GROWTH & DESIGN 
摘要

Cation inversion in inverse spinel NiAl2O4 couples local coordination to macroscopic compressibility, yet its pressure evolution remains poorly constrained. Here, we quantify the inversion parameter i and oxygen positional parameter u by in situ X-ray diffraction in a diamond anvil cell. Rietveld refinements show that i increases from 0.753 at ambient pressure to 0.917 at 9.06 GPa, accompanied by a decrease of u over the same hydrostatic range. The unit-cell volume is well described by the equation of state fitted below similar to 10 GPa, yielding V 0 = 514.7(7)& Aring;3, B 0 = 238.53(15) GPa, and B 0 ' = 5.31(14). The average tetrahedral A-O bond length decreases overall with pressure, whereas the octahedral B-O bond length changes only modestly. The normalized average tetrahedral polyhedral volume decreases systematically, while the normalized octahedral polyhedral volume remains close to its ambient-pressure value within uncertainty. These results indicate that pressure-driven densification in NiAl2O4 involves coupled evolution of lattice compression, oxygen-framework relaxation, and cation redistribution, with a stronger relative response of the tetrahedral coordination environment over the investigated hydrostatic range.

 
摘要_英文  

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