Inclusion of Symmetry for the Enhanced Determination of Crystalline Structures from Powder Diffraction Data using Simulated Annealing

L. REINAUDI; R. E. CARBONIO; E. P. M. LEIVA

ROYAL SOC CHEMISTRY

Año: 1998 vol. 2 p. 255 - 255

p style="TEXT-ALIGN: justify; LINE-HEIGHT: normal; MARGIN: 0cm 0cm 0pt; TEXT-AUTOSPACE: ; mso-layout-grid-align: none" class="MsoNormal">Significant improvements compared with the results obtained by other authors are achieved when space symmetry information obtainable from powder diffraction data is applied to the calculation of the TiO2(anatase) 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.