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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8CI2
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Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8CI2

机译：温度和压力引起的Sr（NH3）8Cl2晶体结构变化

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摘要

The structural transformations occurring in the crystal structure of strontium chloride octamine, Sr(NH3)8Cl2, as a function of temperature and pressure of ammonia gas were studied by detailed in situ X-ray powder diffraction (XRPD) and supported by density functional theory (DFT) calculations. Rietveld refinements were used to study the crystal structure of Sr(NH3)8Cl2 in details, and the potential presence of super symmetry is discussed. The Rietveld refinements show that the interatomic distance from the strontium ion to one of the ammonia molecules (Sr-Nl) increases from 2.950(7) A at 275 K to 3.50(6). A at 322 K at P(NH3) = 2.0 bar. DFT calculations show that only half the energy is required to elongate the Sr—Nl bond from its equilibrium distance compared to the standard Sr—N bonds. The in situ XRPD data show that the a parameter of the unit cell increases relatively more than the b and c parameters during the heating, which is correlated to the crystallographic transformation. The in situ XRPD data show that increasing the heating rate pushes the structural transformation in the crystal structure to higher temperatures by a few kelvin.
机译：通过详细的原位X射线粉末衍射（XRPD）研究了氯化锶八胺Sr（NH3）8Cl2的晶体结构随氨气温度和压力的变化，并得到密度泛函理论的支持（ DFT）计算。利用Rietveld精修技术详细研究了Sr（NH3）8Cl2的晶体结构，并讨论了超对称性的潜在存在。 Rietveld的改进表明，从锶离子到一个氨分子（Sr-N1）的原子间距离从275 K时的2.950（7）A增加到3.50（6）。 P（NH3）= 2.0 bar时322 K下的A. DFT计算表明，与标准Sr-N键相比，从其平衡距离拉长Sr-N1键仅需要能量的一半。原位XRPD数据表明，在加热过程中，晶胞的a参数比b和c参数相对增加更多，这与晶体相变有关。原位XRPD数据表明，提高加热速率可将晶体结构中的结构转变推高几个开尔文，使其达到较高的温度。

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