Exact solution of the bond-valence sum rule for a set of coordination shells.

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-06-01 Epub Date: 2012-05-17 DOI:10.1107/S0108768112020289

Vasyl Sidey

引用次数: 2

Abstract

The calculation scheme for determining the bond-valence parameters (r(0) and b) resulting in the exact solution of the bond-valence sum rule for a given set of coordination shells is presented.

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一组配位壳层键价和规则的精确解。

给出了确定键价参数r(0)和b(0)的计算方案，从而精确求解给定配位壳层的键价和规则。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.