A standard format for reporting atomic positions in measured or calculated surface structures: The CIF file

Laurence Marks*

*Corresponding author for this work

Research output: Contribution to journalShort surveypeer-review

3 Scopus citations

Abstract

In his editorial in this issue, the editor-in-chief emphasizes the editorial policy that any paper which involves a crystallographic structure (whether experimentally measured or theoretically calculated) must also include a complete listing of all the atomic positions within the crystal structure, either as supporting information or directly within the paper itself. He also strongly recommends that the complete crystallographic data set be included as supporting information. At the request of the editor-in-chief, I outline here the reasons why this is scientifically desirable. Furthermore, I propose here that the Surface Science community adopt the same standard format for reporting these as is already widely used in bulk crystallography publications, namely the inclusion of a Crystallographic Information Format file (or CIF file) as supporting information. Finally, I describe the details of this specific file format, with illustrative examples.

Original languageEnglish (US)
Pages (from-to)878-881
Number of pages4
JournalSurface Science
Volume604
Issue number11-12
DOIs
StatePublished - Jun 15 2010

Keywords

  • Density functional calculations
  • Diffraction
  • Electron-solid diffraction
  • Reflection
  • X-ray scattering

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Fingerprint Dive into the research topics of 'A standard format for reporting atomic positions in measured or calculated surface structures: The CIF file'. Together they form a unique fingerprint.

Cite this