Determining crystalline atomic positions using XAFS, a new addition to the UWXAFS analysis package

S. D. Kelly, E. A. Stern, R. Ingalls

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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.

Original languageEnglish
Pages (from-to)311-313
Number of pages3
JournalJournal of Synchrotron Radiation
Volume8
Issue number2
DOIs
StatePublished - 1 Mar 2001
Externally publishedYes

Keywords

  • Atomic positions
  • Crystal structure
  • High pressure temperature
  • UWXAFS

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