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Issue 30, 2010
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Databases of virtual inorganic crystal structures and their applications

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Abstract

Databases dedicated to predicted inorganic crystal structures are emerging fast. Possible applications are listed, from identification through the powder diffraction pattern fingerprint, leading to crystal structure determination before estimation of the cell parameters of newly synthesized real compounds, to the prediction of interesting properties of still unknown materials, allowing chemical synthesis efforts to concentrate on definite targets. The limitations of such approaches due, in some cases, to the incompleteness and poor quality of the predictions and to the lack of openly available efficient tools are discussed through examples.

Graphical abstract: Databases of virtual inorganic crystal structures and their applications

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Article information


Submitted
04 Mar 2010
Accepted
21 Jun 2010
First published
29 Jun 2010

Phys. Chem. Chem. Phys., 2010,12, 8521-8530
Article type
Paper

Databases of virtual inorganic crystal structures and their applications

A. L. Bail, Phys. Chem. Chem. Phys., 2010, 12, 8521
DOI: 10.1039/C003907C

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