Article
Licensed
Unlicensed
Requires Authentication
A new Rietveld refinement of κ-Al2O3
-
L'. Smrčok
Published/Copyright:
September 25, 2009
Abstract
Rietveld refinement and the final model for pure κ-alumina are presented. The starting model was obtained through total energy calculations based on first principles. The resulting geometry parameters are within intervals of expected values for octahedral and tetrahedral coordina-tions. This result thus serves as a validation of the compu-tational approach as a useful alternative to classical methods in the first step of structure determination.
:
Published Online: 2009-9-25
Published in Print: 2001-7-1
© 2001 Oldenbourg Wissenschaftsverlag GmbH
You are currently not able to access this content.
You are currently not able to access this content.
Articles in the same Issue
- Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems – Part II
- Comparing two molecular structures by using half-normal probability plots
- Polytypism in xonotlite Ca6Si6O17(OH)2
- A new Rietveld refinement of κ-Al2O3
- The structure of Co(NH3)6CuCl5 at 10 K
Articles in the same Issue
- Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems – Part II
- Comparing two molecular structures by using half-normal probability plots
- Polytypism in xonotlite Ca6Si6O17(OH)2
- A new Rietveld refinement of κ-Al2O3
- The structure of Co(NH3)6CuCl5 at 10 K
