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Change in Anisotropic Temperature Factors in Magnetite with Temperature and Cation Deficit

机译：温度和阳离子缺陷磁铁矿各向异性温度因子的变化

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Anomalous change of the mean square displacements (m.s.d.'s) of the octahedral site (B site) cation in magnetite (Fe_3O_4) was investigated by means of single crystal X-ray diffrac-tion method and discussed with respect to an electron-phonon interaction.With change of temperature and cation deficit, m.s.d.'s of the B site cation of magnetite show unique trends. At lower temperatures the B site cation prefers to vibrate along (111), but this preference is reduced with temperature rise up to 630 K, above which the mean square displacement normal to (111) becomes dominant. This preference at lower temperature is also reduced with increasing cation deficit, in other words decreasing carrier population in the B-sublattice. In the MPMS measurements weakening of the electron-phonon interaction in the cation deficit one is apparently shown. From this point of view, these characteristic trends suggest relationship between the anisotropic temperature factor; particularly at lower temperatures, for the B site cation and the electron-phonon interaction possibly due to presence of charge carriers in the B-sublattice.The coordinate of oxygen remains nearly constant at x = 0.2549 (1) below approximately 600 K, but increases with increasing temperature above this temperature. This characteristic behavior of the oxygen coordinate with temperature indicates that the cation disordering over the tetrahedral (A) and octahedral (B) cation sites occurs above 600 K.
机译：通过单晶X射线衍射方法研究了磁铁矿（Fe_3O_4）中的八面体位点（B网站）阳离子的平均方位（MSD）的异常变化，并讨论了电子 - 声子相互作用。与温度和阳离子缺陷的变化，B网站磁铁矿的MSD显示出独特的趋势。在较低的温度下，B位点阳离子更喜欢沿（111）振动，但是这种偏好随高达630 k的温度升高而降低，上述正常情况下的平均方形位移变得占主导地位。随着阳离子缺陷的增加，在较低温度下，这种偏好也减少了B-Sublattice中的载体群。在MPMS测量中，显然显示了阳离子缺陷中的电子 - 声子相互作用的弱化。从这个角度来看，这些特征趋势表明各向异性温度因数之间的关系;特别是在较低的温度下，对于B-Sublattice中存在电荷载体的存在，对于B位点阳离子和电子 - 声子相互作用可能是由于B-子组中的电荷载体的存在。氧的坐标在x = 0.2549（1）下几乎恒定在约600k，但增加随着温度的增加，温度高于该温度。具有温度的氧坐标的这种特征性表明，在600k的600k上发生过四面体（a）和八面体（b）阳离子位点的阳离子排序。

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