Fast estimation of crystal densities

被引：187

作者：

Hofmann, DWM ^{[1
]}

机构：

[1] Univ Bonn, Dept Comp Sci, D-53117 Bonn, Germany

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2002年 / 58卷 / 3 PART 2期

关键词：

D O I：

10.1107/S0108768101021814

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A simple, efficient and accurate method for the estimation of crystal densities is of interest for different applications. By analysis of the Cambridge Structural Database (CSD) we derived an average atom volume method to estimate the cell volume for a given formula and Z value. This method extends the work of Mighell et al. (1987) by inclusion of the thermal expansion and error estimation.

引用

页码：489 / 493

页数：5

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