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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Pseudoatoms and preferred skeletons in crystals
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Pseudoatoms and preferred skeletons in crystals

机译：晶体中的伪原子和首选骨架

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摘要

The generalization of the Zintl-Klemm concept provides a universal formulation of a crystal structure in terms of universal building skeletons formed by Klemm's pseudo-atoms: atoms that behave structurally according to their formal total electron charge. An important difference in this novel view is that charge is considered to be transferred, in the strict Zintl's sense, from the donor cations to the building skeleton as a whole, not specifically to a given atom or ion. Although application is restricted to (IV)-(IV) compounds (group 14 structures), the principle seems to be universal and can be applied to understand, to relate and to predict the structure of complex compounds on the basis of more simple structures, e.g. a given AB skeleton provides the building block for A(2)B, AB(2), ABX(m), etc. compounds of a very different nature. The application of such a principle only requires information on the constituent atoms and on the existing phases of the p-block elements (observed under ambient and high-pressure and/or high-temperature conditions). The ideas introduced here demonstrate, for the first time, that a generalization of the Zintl-Klemm concept is possible and that such a generalization helps to establish a univocal link between chemical composition (in terms of pseudoatoms) and the crystalline structures observed experimentally.
机译：Zintl-Klemm概念的泛化为由Klemm伪原子形成的通用建筑骨架提供了晶体结构的通用表述，这些骨架是根据其正式的总电子电荷在结构上表现出来的原子。这种新颖观点的一个重要区别是，严格按照辛特尔的观点，电荷被认为是从供体阳离子转移到整个建筑骨架，而不是具体转移到给定的原子或离子。尽管应用仅限于（IV）-（IV）化合物（第14组结构），但该原理似乎是通用的，可用于在更简单的结构基础上理解，关联和预测复杂化合物的结构，例如给定的AB骨架为A（2）B，AB（2），ABX（m）等化合物提供了构建基块。性质非常不同的化合物。这种原理的应用仅需要有关p-嵌段元素的组成原子和现有相的信息（在环境和高压和/或高温条件下观察到）。此处介绍的思想首次证明了Zintl-Klemm概念的概括是可能的，并且这种概括有助于在化学成分（就伪原子而言）和实验观察到的晶体结构之间建立明确的联系。

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