Determining crystalline atomic positions using XAFS, a new addition to the UWXAFS analysis package.
J Synchrotron Radiat
; 8(Pt 2): 311-3, 2001 Mar 01.
Article
em En
| MEDLINE
| ID: mdl-11512763
ABSTRACT
XAFS and x-ray diffraction (XRD) are complementary structure determination techniques. The combination of XAFS and XRD can be used to determine the complete crystal structure when diffraction can not be refined. This is often the case at high pressures or high temperatures where there is limited access to the samples and energy dispersive x-ray diffraction is used. A new method to determine the atomic positions within the unit cell using EXAFS data with the programs RUNFIT and MKFIT is described. These programs systematically produce and test models for the XAFS data that are consistent with the diffraction results. The programs were written to solve the structure of two intermediate high pressure phases of AgCl, and are distributed with a working example.
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MEDLINE
Assunto principal:
Espectrometria por Raios X
/
Difração de Raios X
/
Software
Idioma:
En
Ano de publicação:
2001
Tipo de documento:
Article