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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Distortion characteristics across the structural phase transition in (Cu1-xZnx)WO4
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Distortion characteristics across the structural phase transition in (Cu1-xZnx)WO4

机译：（Cu1-xZnx）WO4中整个结构相变的畸变特性

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摘要

Rietveld analysis of neutron powder diffraction data on the sanmartinite (ZnWO4)-cuproscheelite (CuWO4) solid solution has enabled the comparison of microscopic and macroscopic order parameters associated with the P2/c- structural phase transition. The macroscopic spontaneous strain, calculated from the lattice parameters, conforms well with a second-order Landau model. Furthermore, this is also true of the symmetry-related atomistic M-O order parameter and the quadratic elongation of the MO(6) octahedra. It is clear that the Jahn-Teller effect, associated with the divalent Cu cation, is the driving force for the phase transition and the excess elongation evident in the M-O(2) bond giving rise to the non-symmetry predicted strain element e(22). The existence of a large region of order parameter saturation at the copper-rich end of the solid solution is also associated with the MO(6) elongation and the breakdown of the homogeneous strain field of the zinc solute atoms.
机译：对三马铁矿（ZnWO4）-亚铜锌矿（CuWO4）固溶体进行中子粉末衍射数据的Rietveld分析使比较与P2 / c- 结构相变相关的微观和宏观有序参数成为可能。由晶格参数计算得出的宏观自发应变与二阶Landau模型非常吻合。此外，对称性相关的原子M-O阶参数和MO（6）八面体的二次伸长率也是如此。显然，与二价Cu阳离子相关的Jahn-Teller效应是相变的驱动力，并且MO（2）键中明显的过度伸长导致非对称预测应变元素e（22 ）。固溶体富铜端大范围的阶次参数饱和区域的存在还与MO（6）伸长和锌溶质原子的均匀应变场的破坏有关。

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