The hydride fluoride crystal structure database, HFD

被引：11

作者：

Gingl, F ^{[1
]}

Gelato, L ^{[1
]}

Yvon, K ^{[1
]}

机构：

[1] UNIV GENEVA,LAB CRISTALLOG,CH-1211 GENEVA 4,SWITZERLAND

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 1997年 / 253卷 / 1-2期

关键词：

data base; crystal structures; fluorides; structure data;

D O I：

10.1016/S0925-8388(96)02999-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

HFD is a new data base containing crystal structure information on more than one thousand metal hydrides and fluorides. It includes space group, cell parameters, standardized atom positions, site occupancies and references. The compilation is critical as only refined crystal structures are considered and the data are checked for internal consistency. It is comprehensive as structural information is extracted from all major scientific journals, and it is continuously updated. HFD can be searched according to various criteria such as symmetry, chemical elements, composition etc. The primary motivation for creating HFD was to predict new metal hydrides and to study their structural analogies with metal fluorides. However, HFD can also be used for other applications such as the simulation of diffraction patterns and the drawing of crystal structures.

引用

页码：286 / 290

页数：5

共 13 条

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