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中国物理学会期刊

用直接法测定晶体的超结构

CSTR: 32037.14.aps.27.554

SOLVING CRYSTAL SUPERSTRUCTURES BY THE DIRECT METHOD

CSTR: 32037.14.aps.27.554
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  • 在许多无机物(包括矿物和一些重要的固体材料)的晶体中,往往形成所谓“超结构”。反映超结构细节的所谓“超结构衍射点”,其强度通常都很弱。因此,在测定这类晶体结构时,一般都先将超结构点略去以求出一个只反映概貌的“赝结构”。然后在此基础上再探寻超结构的细节。但是,用普通的结构修正办法不可能从赝结构直接解出超结构。这就增加了超结构分析的困难。本文提出从赝结构衍射相角推引超结构衍射相角,借以简化超结构的分析过程。试验表明,这一方法是有效的。

     

    Superstructures are often observed in inorganic crystals, including many minerals and certain important solid state materials. In diffraction patterns of such crystals, superstructure reflections, which carry information of the structure details, are generally very weak. The common practice in structure determination is, therefore, to ignore the superstructure reflections at first, making use only of the strong pseudos-tructure reflections to find a pseudostructure to account for the essential structural features. The precise superstructure is then derived on its basis. However, this approach is complicated in consequence of the impossibility to derive the latter directly from the former by means of ordinary techniques of structure refinement. To overcome this difficulty, it is proposed in this paper that the phases of superstructure reflections can be derived directly from those of the pseudostructure reflections. This considerably simplifies the procedure of superstructure determination. Applications to practical structures confirmed the effectiveness of the method.

     

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