New Tricks of the Trade for Crystal Structure Refinement,ACS Central Science

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New Tricks of the Trade for Crystal Structure Refinement
ACS Central Science ( IF 12.7 ) Pub Date : 2017-06-14 00:00:00 , DOI: 10.1021/acscentsci.7b00130
Jinjin Li ₁ , Yuriy A. Abramov ₂ , Michael F. Doherty ₃

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Accurate crystal structures and their experimental uncertainties, determined by X-ray diffraction/neutron diffraction techniques, are vital for crystal engineering studies, such as polymorph stability and crystal morphology calculations. Because of differences in crystal growth and data measurement conditions, crystallographic databases often contain multiple entries of varying quality of the same compound. The choice of the most reliable and best quality crystal structure from many very similar structures remains an unresolved problem, especially for nonexperts. In addition, while crystallographers can make use of some professional software (i.e., Materials Studio) for structure refinement, noncrystallographers may not have access to it. In the present paper, we propose a simple method to study the sensitivity of the crystal lattice energy to changes in the structural parameters, which creates a diagnostic tool to test the quality of crystal structure files and to improve the low-quality structures based on lattice energy distribution. Thus, noncrystallographers could take the proposed idea and program/optimize crystal structure by themselves. They can have their in-house program to determine the reliability of the selected crystal data and then use the best quality data or carry out structural optimization for low-quality data. The proposed method will benefit a broad cross-section of scientific researchers, especially those in solid-state and physical chemistry.

中文翻译：

晶体结构细化的新技巧

通过X射线衍射/中子衍射技术确定的准确晶体结构及其实验不确定性，对于晶体工程研究（例如多晶型物稳定性和晶体形态计算）至关重要。由于晶体生长和数据测量条件的差异，晶体学数据库通常包含同一化合物质量不同的多个条目。从许多非常相似的结构中选择最可靠，质量最好的晶体结构仍然是一个悬而未决的问题，特别是对于非专家而言。此外，虽然晶体学家可以使用某些专业软件（例如Materials Studio）以精炼结构，非晶体学家可能无法使用。在本文中，我们提出了一种简单的方法来研究晶格能量对结构参数变化的敏感性，从而创建了一种诊断工具来测试晶体结构文件的质量并改善基于晶格的低质量结构能量分配。因此，非晶体学家可以采用提出的想法并自己编程/优化晶体结构。他们可以使用自己的内部程序来确定所选晶体数据的可靠性，然后使用最佳质量的数据或对低质量的数据进行结构优化。所提出的方法将使科学研究人员的各个领域受益，尤其是固态和物理化学领域的研究人员。

更新日期：2017-07-28

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