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Polymorphism and Structure of Nd2MoO6 Single Crystals

机译:Nd2moo6单晶的多态性和结构

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摘要

The tetragonal and monoclinic modifications of Nd2MoO6 single crystals have been investigated by X-ray diffraction. The analysis has been on laboratory sources (2D CCD diffractometers: Xcalibur S (Shared Research Center, Institute of Crystallography, Russian Academy of Sciences) and BRUKER Smart APEX 2 (Shared Research Center, Institute of General and Inorganic Chemistry, Russian Academy of Sciences)) and on a synchrotron radiation source (ESRF, Grenoble, PILATUS@SNBL diffractometer). Local displacements of all atoms in the oxymolybdate structure have been revealed for the first time using electron density difference maps. Possible violation of the translational periodicity in the distribution of Mo and Nd atoms over types is indirectly confirmed, and statistical disorder of oxygen atoms is revealed. The results of the study confirm the previous suggestion that polymorphic transformations occur in oxymolybdates at a very low rate and, apparently, continuously in a wide temperature range. With an increase in temperature, layers undergo ordering according to the cation type as a result of the phase transition from the monoclinic to the tetragonal phase.
机译:通过X射线衍射研究了ND2MOO6单晶的四边形和单斜晶体。该分析一直处于实验室来源(2D CCD衍射计:Xcalibur S(共享研究中心,晶体学会,俄罗斯科学院)和Bruker Smart Apex 2(俄罗斯科学院一般和无机化学研究所) )和在同步辐射源(ESRF,Grenoble,Pilatus @ SNBL衍射仪)上。首次使用电子密度差异图揭示了血蜕皮结构中所有原子的局部位移。可能违反翻译周期性在典型的MO和ND原子分布中的平移周期性被间接确认,并且揭示了氧原子的统计障碍。该研究的结果证实了先前的建议,即在宽速率下以非常低的速率发生多态变换,并且显然在宽温度范围内。随着温度的增加,由于从单斜晶型到四边形相的相转变,层根据阳离子类型进行阳离子类型的序列。

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  • 来源
    《Crystallography reports》 |2017年第4期|共8页
  • 作者单位

    Russian Acad Sci Fed Sci Res Ctr Crystallog &

    Photon Shubnikov Inst Crystallog Moscow 119333 Russia;

    Russian Acad Sci Fed Sci Res Ctr Crystallog &

    Photon Shubnikov Inst Crystallog Moscow 119333 Russia;

    Russian Acad Sci Fed Sci Res Ctr Crystallog &

    Photon Shubnikov Inst Crystallog Moscow 119333 Russia;

    Russian Acad Sci Fed Sci Res Ctr Crystallog &

    Photon Shubnikov Inst Crystallog Moscow 119333 Russia;

    ESRF Swiss Norwegian Beamlines Grenoble France;

    Moscow MV Lomonosov State Univ Moscow Russia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
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