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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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Publication details

The article was received on 04 Mar 2010, accepted on 21 Jun 2010 and first published on 29 Jun 2010


Article type: Paper
DOI: 10.1039/C003907C
Citation: Phys. Chem. Chem. Phys., 2010,12, 8521-8530
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    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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