CHARDI2015: charge distribution analysis of non-molecular structures

被引：109

作者：

Nespolo, Massimo ^{[1
,2
]}

Guillot, Benoit ^{[1
,2
]}

机构：

[1] Univ Lorraine, CRM2, UMR 7036, F-54500 Vandoeuvre Les Nancy, France

[2] CNRS, CRM2, UMR 7036, F-54506 Vandoeuvre Les Nancy, France

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2016年 / 49卷

关键词：

bond weights; CHARDI; charge distribution; effective coordination numbers; computer programs; TOOL; EXTENSION; DETAILS; ROUTE;

D O I：

10.1107/S1600576715024814

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The charge distribution method describes non-molecular crystal structures in a Madelung-type approach in which the formal oxidation number ('charge') of each atom is distributed among its neighbours. The sum of the distributed charges gives back the input charge when a structure is correctly refined and well balanced, so that the method can be used for structure validation and for the analysis of over-and underbonding effects. A new version of the software used to compute the charge distribution is presented, now with a CIF parser and graphical user interface.

引用

收藏

页码：317 / 321

页数：5

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