Quantifying distortion from ideal closest-packing in a crystal structure with analysis and application.
Quantifying distortion from ideal closest-packing in a crystal structure with analysis and application.
复制标题
通过分析和应用来量化晶体结构中理想最密堆积的畸变。
DOI：
--
复制
发表时间：
2001
期刊：
影响因子：
--
通讯作者：
Robert T. Downs
中科院分区：
文献类型：
--
作者：
R. M. Thompson;Robert T. Downs
本文提出了一个参数U（cp），它能定量地描述晶体中阴离子骨架偏离理想密堆积的程度。它是观察到的阴离子从其理想当量的平均各向同性位移的量度。通过改变理想球体的半径、取向和平移，可以将理想的最紧密堆积结构拟合到观察到的结构，使得U（cp）最小化。M1M2TO（4）多晶型体、辉石和蓝晶石均符合理想结构。根据两个参数U（cp）和理想半径分析了这些晶体的畸变。由于温度，压力和组成的影响，其特征在于在这些参数的结构变化。
A parameter, U(cp), that quantifies the distortion of the anion skeleton in a crystal from ideal closest-packing has been developed. It is a measure of the average isotropic displacement of the observed anions from their ideal equivalents. An ideal closest-packed structure can be fit to an observed structure by varying the radius of the ideal spheres, orientation and translation, such that U(cp) is minimized. Ideal structures were fit to the M1M2TO(4) polymorphs, pyroxenes and kyanite. The distortions of these crystals were analyzed in terms of the two parameters, U(cp) and the ideal radius. Changes in structures due to temperature, pressure and compositional effects were characterized in terms of these parameters.