Issue 5, 1993
From the journal:

Journal of Materials Chemistry

Inorganic crystal structure prediction using simplified potentials and experimental unit cells: application to the polymorphs of titanium dioxide

C. M. Freeman,   J. M. Newsam,   S. M. Levine  and  C. R. A. Catlow  

Abstract

The use of lattice energy minimization techniques to generate the structures of titanium dioxide polymorphs is demonstrated, given cell dimensions and contents without symmetry or geometry assumptions. The method yields the structures of rutile, anatase and brookite and, additionally, the TiO2(II) structure. Combined with cell data from, for example, powder diffraction, the procedure will be of value in crystal structure solution.

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/JM9930300531
Article type
Paper

J. Mater. Chem., 1993,3, 531-535

Permissions

Request permissions

Inorganic crystal structure prediction using simplified potentials and experimental unit cells: application to the polymorphs of titanium dioxide

C. M. Freeman, J. M. Newsam, S. M. Levine and C. R. A. Catlow, J. Mater. Chem., 1993, 3, 531 DOI: 10.1039/JM9930300531

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Spotlight

Advertisements