INCLUSION OF SYMMETRY FOR THE ENHANCED DETERMINATION OF CRYSTALLINE-STRUCTURES FROM POWDER DIFFRACTION DATA USING SIMULATED ANNEALING

Authors
REINAUDI L CARBONIO RE LEIVA EPM
Citation
L. Reinaudi et al., INCLUSION OF SYMMETRY FOR THE ENHANCED DETERMINATION OF CRYSTALLINE-STRUCTURES FROM POWDER DIFFRACTION DATA USING SIMULATED ANNEALING, Chemical communications, (2), 1998, pp. 255-256
Citations number
7
Categorie Soggetti
Chemistry
Journal title
Chemical communications → ACNP
ISSN journal
13597345
Issue
2
Year of publication
1998
Pages
255 - 256
Database
ISI
SICI code
1359-7345(1998):2<255:IOSFTE>2.0.ZU;2-X
Abstract
Significant improvements compared with the results obtained by other a uthors are achieved when space symmetry information obtainable from po wder diffraction data is applied to the calculation of the TiO2(anatas e) and TiO2-(rutile) structure; imposing symmetry conditions increases the number of times that the correct structure is generated in a set of runs and leads to more accuracy in the atomic positions.