预测共享角硅酸钛

Q2 Chemistry

Zeitschrift Fur Kristallographie Pub Date : 2007-11-01 DOI:10.1524/ZKSU.2007.2007.SUPPL_26.203

A. L. Bail

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引用次数: 2

摘要

应用蒙特卡罗计算机程序GRINSP(几何约束无机结构预测)对硅酸盐钛进行了四面体和八面体共享独占角的混合三维框架的预测。超过1000个模型被选择并存储在PCOD(预测晶体学开放数据库)中。它们中的一部分被识别为真实的对等体。提出了最多孔的假设结构。最终目的是建立一个计算粉末衍射图的数据库，以便通过搜索匹配程序进行识别。

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Predicted corner-sharing titanium silicates

The prediction of mixed three-dimensional frameworks involving tetrahedra and octahedra sharing exclusively corners is undertaken by applying the Monte Carlo computer program GRINSP (Geometrically Restrained Inorganic Structure Prediction) to titanium silicates. More than 1000 models are selected and stored into the PCOD (Predicted Crystallography Open Database). A part of them is identified to real counterparts. The most porous hypothetical structures are presented. The final aim is to build a database of calculated powder diffraction patterns for identification by search-match procedures.

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来源期刊

Zeitschrift Fur Kristallographie 物理-晶体学

CiteScore

1.47

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials ISSN 0044-2968 Founded in 1877 by Paul Groth Zeitschrift für Kristallographie is one of the world’s oldest scientific journals. In original papers, letters and review articles it presents results of theoretical or experimental study on crystallography.