کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1334016 | 979131 | 2005 | 5 صفحه PDF | دانلود رایگان |

The structural disorder in Ba0.6Sr0.4Al2O4 (space group P6322) was investigated by X-ray powder diffraction and selected-area electron diffraction (SAED). The initial structural model was determined using direct methods, and it was further modified by the combined use of Rietveld method and maximum-entropy method (MEM). MEM-based pattern fitting method was subsequently applied, resulting in the final reliability indices of Rwp=9.61%Rwp=9.61%, Rp=6.96%Rp=6.96%, RB=1.40%RB=1.40% and S=1.25S=1.25. The electron density distribution was satisfactorily expressed by the split-atom model in which the strontium/barium and oxygen atoms were split to occupy the lower symmetry sites. The diffuse scattering in SAED was mainly attributable to the positional disorder of oxygen atoms.
Two-dimensional electron density distribution map showing positional disorder of oxygen atoms in Ba0.6Sr0.4Al2O4.Figure optionsDownload as PowerPoint slide
Journal: Journal of Solid State Chemistry - Volume 178, Issue 12, December 2005, Pages 3662–3666