14. Crystallography for EXAFS

This chapter provides an overview of crystallography tools as implemented in ARTEMIS. Crystallographic data is provided either in the form of a CIF file or in a simpler format that has long been the input format for my ATOMS program.

Compared to other crystallography codes, the crystallography capabilities in ARTEMIS are, perhaps, a little crude and incomplete. The goal is to provide enough functionality to support the needs of the X-ray absorption spectroscopist.

This section discussed conventions for denoting space groups, the details of calculations using tables of absorption coefficients, and provides a worked example.

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• 14.1. Understanding and denoting space groups
  • 14.1.1. Notation conventions
  • 14.1.2. Unique Crystallographic Positions
  • 14.1.3. Specially Recognized Lattice Types
  • 14.1.4. Bravais Lattice Conventions
  • 14.1.5. Low Symmetry Space Groups
  • 14.1.6. Rhombohedral Space Groups
  • 14.1.7. Multiple Origins and the Shift Keyword
  • 14.1.8. Denoting Space Groups
• 14.2. Absorption calculations and experimental corrections
  • 14.2.1. Absorption Calculation
  • 14.2.2. McMaster Correction
  • 14.2.3. I0 Correction
  • 14.2.4. Self-Absorption Correction
• 14.3. A worked example (in text!)
  • 14.3.1. The Atoms input file
  • 14.3.2. The Feff input file
  • 14.3.3. Modifying the Feff input file

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