VALMAP2.0:: contour maps using the bond-valence-sum method

被引：14

作者：

González-Platas, J ^{[1
]}

González-Silgo, C ^{[1
]}

Ruiz-Pérez, C ^{[1
]}

机构：

[1] Univ La Laguna, Dept Fis Fundamental, Grp Rayos X, E-38204 La Laguna, Tenerife, Spain

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1999年 / 32卷

关键词：

D O I：

10.1107/S0021889898010279

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

VALMAP2.0 is a Microsoft-Windows-based program designed to assist material scientists in accurate structural investigations. The aim of VALMAP is to calculate the sum of bond valences that a particular atom would have if it were placed at any arbitrary point in the crystal. By movement of this atom through all possible points, its valence-sum contour map can be displayed. Parameters of the bond-valence model are available and may be modified. The program was tested in a number of cases and two examples of applications are reported: (i) finding probable atom sites in crystal structures; (ii) displacive and order-disorder phase transition mechanisms, analysing steric effects.

引用

页码：341 / 344

页数：4

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